diff --git a/Kaffee/theobromine/orca.inp b/Kaffee/theobromine/orca.inp new file mode 100644 index 0000000..a010366 --- /dev/null +++ b/Kaffee/theobromine/orca.inp @@ -0,0 +1,2 @@ +!PBE D4 DEF2-SVP OPT +* xyzfile 0 1 orca.xyz diff --git a/Kaffee/theobromine/orca_nmr.out b/Kaffee/theobromine/orca_nmr.out new file mode 100644 index 0000000..6d3c218 --- /dev/null +++ b/Kaffee/theobromine/orca_nmr.out @@ -0,0 +1,2999 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Mon Apr 20 11:42:11 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 28808 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theobromine + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.487283 0.623265 -0.140069 + C 1.694362 -0.764857 -0.218007 + N 0.531549 -1.543188 -0.127461 + C 0.296402 1.368245 0.023369 + C -0.820849 0.461368 0.125782 + C -0.692406 -0.928877 0.045466 + N -2.179793 0.690137 0.274395 + C -2.767613 -0.542833 0.279124 + N -1.900101 -1.548172 0.140598 + C 0.651606 -2.993460 -0.188192 + O 2.807662 -1.252433 -0.359731 + O 0.290805 2.597889 0.058428 + C -2.812385 1.986927 0.448294 + H -3.900326 1.883705 0.280118 + H -3.854527 -0.659011 0.386402 + H 1.414434 -3.262032 -0.941470 + H -0.335976 -3.410154 -0.454358 + H 0.969453 -3.409289 0.790616 + H -2.383623 2.709405 -0.270100 + H -2.633680 2.378034 1.470166 + H 2.346681 1.174218 -0.220169 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.810558 1.177800 -0.264692 + 1 C 6.0000 0 12.011 3.201880 -1.445370 -0.411974 + 2 N 7.0000 0 14.007 1.004482 -2.916203 -0.240866 + 3 C 6.0000 0 12.011 0.560119 2.585608 0.044161 + 4 C 6.0000 0 12.011 -1.551180 0.871859 0.237694 + 5 C 6.0000 0 12.011 -1.308458 -1.755323 0.085918 + 6 N 7.0000 0 14.007 -4.119212 1.304170 0.518531 + 7 C 6.0000 0 12.011 -5.230031 -1.025806 0.527468 + 8 N 7.0000 0 14.007 -3.590671 -2.925621 0.265692 + 9 C 6.0000 0 12.011 1.231357 -5.656820 -0.355631 + 10 O 8.0000 0 15.999 5.305712 -2.366755 -0.679793 + 11 O 8.0000 0 15.999 0.549542 4.909299 0.110413 + 12 C 6.0000 0 12.011 -5.314637 3.754748 0.847153 + 13 H 1.0000 0 1.008 -7.370548 3.559687 0.529346 + 14 H 1.0000 0 1.008 -7.284000 -1.245350 0.730194 + 15 H 1.0000 0 1.008 2.672893 -6.164347 -1.779120 + 16 H 1.0000 0 1.008 -0.634903 -6.444257 -0.858612 + 17 H 1.0000 0 1.008 1.832001 -6.442623 1.494048 + 18 H 1.0000 0 1.008 -4.504395 5.120033 -0.510415 + 19 H 1.0000 0 1.008 -4.976934 4.493833 2.778211 + 20 H 1.0000 0 1.008 4.434584 2.218950 -0.416059 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405645307668 0.00000000 0.00000000 + N 2 1 0 1.402188217268 114.98702372 0.00000000 + C 1 2 3 1.414179881205 130.59376070 0.43854465 + C 4 1 2 1.442624037197 109.22127219 0.51201849 + C 3 2 1 1.380343288488 119.76103944 359.06966998 + N 5 4 1 1.386055509085 131.54169842 180.99716362 + C 7 5 4 1.365931819946 105.86150832 178.46037439 + N 8 7 5 1.335092891053 113.56098772 359.75646973 + C 3 2 1 1.456499506211 118.79391314 180.47233314 + O 2 1 3 1.223622874072 122.27346064 179.71810871 + O 4 1 2 1.230156423641 122.25570050 180.76297936 + C 7 5 4 1.453298938541 125.93530409 355.96746282 + H 13 7 5 1.105691443279 109.07409317 165.60434288 + H 8 7 5 1.098356927580 121.44477160 179.89122105 + H 10 3 2 1.105199177548 109.10387034 320.51860269 + H 10 3 2 1.104443948743 108.18084907 199.44522604 + H 10 3 2 1.109957464732 111.09206774 79.72047257 + H 13 7 5 1.105396423173 109.67003473 44.94455659 + H 13 7 5 1.108657993638 110.78807099 286.04911461 + H 1 2 3 1.023977607476 113.78874189 180.74118713 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.656284672924 0.00000000 0.00000000 + N 2 1 0 2.649751718848 114.98702372 0.00000000 + C 1 2 3 2.672412679579 130.59376070 0.43854465 + C 4 1 2 2.726164344514 109.22127219 0.51201849 + C 3 2 1 2.608470786039 119.76103944 359.06966998 + N 5 4 1 2.619265318584 131.54169842 180.99716362 + C 7 5 4 2.581237057307 105.86150832 178.46037439 + N 8 7 5 2.522959927436 113.56098772 359.75646973 + C 3 2 1 2.752385180931 118.79391314 180.47233314 + O 2 1 3 2.312312123198 122.27346064 179.71810871 + O 4 1 2 2.324658742566 122.25570050 180.76297936 + C 7 5 4 2.746336984561 125.93530409 355.96746282 + H 13 7 5 2.089454016418 109.07409317 165.60434288 + H 8 7 5 2.075593790422 121.44477160 179.89122105 + H 10 3 2 2.088523769000 109.10387034 320.51860269 + H 10 3 2 2.087096593392 108.18084907 199.44522604 + H 10 3 2 2.097515628645 111.09206774 79.72047257 + H 13 7 5 2.088896509213 109.67003473 44.94455659 + H 13 7 5 2.095059984159 110.78807099 286.04911461 + H 1 2 3 1.935037245398 113.78874189 180.74118713 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 3 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 4 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 1200 +Number of shells ... 348 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 5388 + # of shells in Aux-J ... 1212 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5388 + # of shells in Aux-JK ... 1212 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5388 + # of shells in Aux-C ... 1212 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 348 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 60726 +Shell pairs after pre-screening ... 44949 +Total number of primitive shell pairs ... 153302 +Primitive shell pairs kept ... 81316 + la=0 lb=0: 3931 shell pairs + la=1 lb=0: 10145 shell pairs + la=1 lb=1: 6516 shell pairs + la=2 lb=0: 5164 shell pairs + la=2 lb=1: 6588 shell pairs + la=2 lb=2: 1714 shell pairs + la=3 lb=0: 2503 shell pairs + la=3 lb=1: 3135 shell pairs + la=3 lb=2: 1613 shell pairs + la=3 lb=3: 400 shell pairs + la=4 lb=0: 988 shell pairs + la=4 lb=1: 1233 shell pairs + la=4 lb=2: 641 shell pairs + la=4 lb=3: 308 shell pairs + la=4 lb=4: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 1200 fit in memory +:Max Core in MB = 4096.00 + MB in use = 65.22 + MB left = 4030.78 + MB needed = 21.99 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.9 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.3 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.9 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.863025712018 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.916e-06 +Time for diagonalization ... 0.458 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.226 sec +Total time needed ... 0.687 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 ... 108723 +Total number of batches ... 1709 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5177 +Grids setup in 1.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 15.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 450.7 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 5388 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 1200 + Nuclear Repulsion ENuc .... 805.8630257120 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 4.9 sec) +Making the grid ... done ( 0.6 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 4.1 sec) + promolecular density results + # of electrons = 93.996683277 + EX = -80.672310991 + EC = -3.190866413 + EX+EC = -83.863177404 +Transforming the Hamiltonian ... done ( 0.2 sec) +Diagonalizing the Hamiltonian ... done ( 0.6 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 10.7 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 11.2 sec +Maximum memory used throughout the entire GUESS-calculation: 266.1 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -641.1195496879561233 0.00e+00 4.18e-04 5.02e-02 3.01e-01 0.700 80.0 + 2 -641.2915847198059964 -1.72e-01 2.78e-04 3.86e-02 8.55e-02 0.700 71.9 + ***Turning on AO-DIIS*** + 3 -641.3391750601383592 -4.76e-02 1.78e-04 2.07e-02 3.47e-02 0.700 71.9 + 4 -641.3752941955401639 -3.61e-02 4.06e-04 5.14e-02 2.07e-02 0.000 69.9 + 5 -641.4583825773470380 -8.31e-02 5.97e-05 4.78e-03 8.25e-03 0.000 70.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -641.4591747444394514 -7.92e-04 3.03e-05 2.83e-03 3.22e-03 67.1 + *** Restarting incremental Fock matrix formation *** + 7 -641.4592458222898586 -7.11e-05 2.78e-05 2.36e-03 4.39e-04 77.3 + 8 -641.4591871088637163 5.87e-05 8.31e-06 8.11e-04 1.88e-03 60.6 + 9 -641.4592618337342174 -7.47e-05 5.65e-06 4.63e-04 2.45e-04 58.1 + 10 -641.4592545507553041 7.28e-06 2.75e-06 3.08e-04 5.73e-04 59.8 + 11 -641.4592635235153466 -8.97e-06 1.41e-06 9.41e-05 4.73e-05 57.9 + 12 -641.4592632728295030 2.51e-07 7.18e-07 6.62e-05 1.09e-04 55.5 + 13 -641.4592636298884827 -3.57e-07 5.17e-07 3.60e-05 1.59e-05 54.9 + 14 -641.4592634121263472 2.18e-07 2.70e-07 2.43e-05 3.32e-05 52.2 + 15 -641.4592637040418595 -2.92e-07 3.70e-07 5.95e-05 2.83e-06 50.0 + 16 -641.4592639566599246 -2.53e-07 2.31e-07 2.49e-05 7.46e-06 49.2 + 17 -641.4592637113782985 2.45e-07 4.53e-07 4.91e-05 2.64e-06 48.7 + 18 -641.4592634633086163 2.48e-07 2.24e-07 2.18e-05 3.56e-06 49.6 + 19 -641.4592638023711970 -3.39e-07 5.17e-07 6.54e-05 3.17e-07 47.9 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -641.45926389848205 Eh -17454.99397 eV + +Components: +Nuclear Repulsion : 805.86302571201804 Eh 21928.64776 eV +Electronic Energy : -1447.32228961049987 Eh -39383.64173 eV +One Electron Energy: -2470.68795486397676 Eh -67230.83720 eV +Two Electron Energy: 1023.36566525347678 Eh 27847.19548 eV + +Virial components: +Potential Energy : -1280.12939092371289 Eh -34834.09166 eV +Kinetic Energy : 638.67012702523084 Eh 17379.09769 eV +Virial Ratio : 2.00436710087920 + +DFT components: +N(Alpha) : 47.000067460131 electrons +N(Beta) : 47.000067460131 electrons +N(Total) : 94.000134920262 electrons +E(X) : -82.821362176329 Eh +E(C) : -3.200204752331 Eh +E(XC) : -86.021566928659 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.3906e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.5419e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.1666e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2238e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.1748e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.1335e-07 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.865146 -513.3467 + 1 2.0000 -18.862230 -513.2674 + 2 2.0000 -14.190682 -386.1481 + 3 2.0000 -14.169337 -385.5673 + 4 2.0000 -14.156849 -385.2274 + 5 2.0000 -14.113969 -384.0606 + 6 2.0000 -10.129151 -275.6282 + 7 2.0000 -10.109141 -275.0837 + 8 2.0000 -10.074892 -274.1517 + 9 2.0000 -10.074184 -274.1325 + 10 2.0000 -10.057176 -273.6697 + 11 2.0000 -10.038435 -273.1597 + 12 2.0000 -10.035573 -273.0818 + 13 2.0000 -1.004531 -27.3347 + 14 2.0000 -0.981568 -26.7098 + 15 2.0000 -0.971524 -26.4365 + 16 2.0000 -0.912328 -24.8257 + 17 2.0000 -0.868895 -23.6438 + 18 2.0000 -0.847251 -23.0549 + 19 2.0000 -0.735234 -20.0067 + 20 2.0000 -0.689074 -18.7506 + 21 2.0000 -0.674223 -18.3465 + 22 2.0000 -0.627456 -17.0739 + 23 2.0000 -0.607812 -16.5394 + 24 2.0000 -0.555949 -15.1281 + 25 2.0000 -0.535277 -14.5656 + 26 2.0000 -0.515874 -14.0376 + 27 2.0000 -0.465711 -12.6726 + 28 2.0000 -0.463990 -12.6258 + 29 2.0000 -0.455832 -12.4038 + 30 2.0000 -0.438356 -11.9283 + 31 2.0000 -0.420460 -11.4413 + 32 2.0000 -0.415611 -11.3094 + 33 2.0000 -0.396312 -10.7842 + 34 2.0000 -0.396199 -10.7811 + 35 2.0000 -0.391007 -10.6398 + 36 2.0000 -0.382326 -10.4036 + 37 2.0000 -0.381516 -10.3816 + 38 2.0000 -0.364994 -9.9320 + 39 2.0000 -0.354145 -9.6368 + 40 2.0000 -0.297902 -8.1063 + 41 2.0000 -0.273498 -7.4423 + 42 2.0000 -0.261536 -7.1167 + 43 2.0000 -0.255885 -6.9630 + 44 2.0000 -0.254901 -6.9362 + 45 2.0000 -0.229788 -6.2528 + 46 2.0000 -0.203699 -5.5429 + 47 0.0000 -0.072405 -1.9702 + 48 0.0000 -0.022528 -0.6130 + 49 0.0000 -0.016327 -0.4443 + 50 0.0000 -0.014545 -0.3958 + 51 0.0000 -0.000217 -0.0059 + 52 0.0000 0.009747 0.2652 + 53 0.0000 0.016310 0.4438 + 54 0.0000 0.027017 0.7352 + 55 0.0000 0.030910 0.8411 + 56 0.0000 0.040626 1.1055 + 57 0.0000 0.044965 1.2236 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.368168 + 1 C : 0.607192 + 2 N : -0.292852 + 3 C : 0.485710 + 4 C : -0.055472 + 5 C : 0.347996 + 6 N : -0.156573 + 7 C : 0.147631 + 8 N : -0.415915 + 9 C : -0.223546 + 10 O : -0.473595 + 11 O : -0.479727 + 12 C : -0.214535 + 13 H : 0.100737 + 14 H : 0.126091 + 15 H : 0.128782 + 16 H : 0.111646 + 17 H : 0.125165 + 18 H : 0.139842 + 19 H : 0.141436 + 20 H : 0.218154 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.511348 s : 3.511348 + pz : 1.556850 p : 3.770608 + px : 1.143089 + py : 1.070668 + dz2 : 0.007179 d : 0.079513 + dxz : 0.009757 + dyz : 0.013732 + dx2y2 : 0.014337 + dxy : 0.034508 + f0 : 0.001088 f : 0.006163 + f+1 : 0.000885 + f-1 : 0.000941 + f+2 : 0.000560 + f-2 : 0.000456 + f+3 : 0.001152 + f-3 : 0.001081 + g0 : 0.000020 g : 0.000536 + g+1 : 0.000019 + g-1 : 0.000033 + g+2 : 0.000037 + g-2 : 0.000040 + g+3 : 0.000009 + g-3 : 0.000073 + g+4 : 0.000153 + g-4 : 0.000152 + + 1 C s : 3.020137 s : 3.020137 + pz : 0.823635 p : 2.170533 + px : 0.690055 + py : 0.656842 + dz2 : 0.012466 d : 0.185662 + dxz : 0.057211 + dyz : 0.037249 + dx2y2 : 0.039539 + dxy : 0.039198 + f0 : 0.002147 f : 0.014977 + f+1 : 0.000925 + f-1 : 0.000534 + f+2 : 0.002337 + f-2 : 0.002291 + f+3 : 0.005181 + f-3 : 0.001563 + g0 : 0.000056 g : 0.001498 + g+1 : 0.000173 + g-1 : 0.000112 + g+2 : 0.000095 + g-2 : 0.000095 + g+3 : 0.000040 + g-3 : 0.000196 + g+4 : 0.000398 + g-4 : 0.000333 + + 2 N s : 3.545320 s : 3.545320 + pz : 1.518876 p : 3.621279 + px : 1.022300 + py : 1.080104 + dz2 : 0.007924 d : 0.117370 + dxz : 0.020675 + dyz : 0.022760 + dx2y2 : 0.037501 + dxy : 0.028510 + f0 : 0.001313 f : 0.008242 + f+1 : 0.000974 + f-1 : 0.000831 + f+2 : 0.000708 + f-2 : 0.000717 + f+3 : 0.002057 + f-3 : 0.001643 + g0 : 0.000029 g : 0.000641 + g+1 : 0.000042 + g-1 : 0.000041 + g+2 : 0.000038 + g-2 : 0.000051 + g+3 : 0.000010 + g-3 : 0.000093 + g+4 : 0.000164 + g-4 : 0.000173 + + 3 C s : 3.080490 s : 3.080490 + pz : 0.805611 p : 2.253419 + px : 0.742148 + py : 0.705660 + dz2 : 0.011064 d : 0.165852 + dxz : 0.024268 + dyz : 0.054267 + dx2y2 : 0.037193 + dxy : 0.039060 + f0 : 0.001877 f : 0.013189 + f+1 : 0.000680 + f-1 : 0.000830 + f+2 : 0.002080 + f-2 : 0.001629 + f+3 : 0.004440 + f-3 : 0.001653 + g0 : 0.000041 g : 0.001339 + g+1 : 0.000059 + g-1 : 0.000184 + g+2 : 0.000073 + g-2 : 0.000089 + g+3 : 0.000014 + g-3 : 0.000195 + g+4 : 0.000301 + g-4 : 0.000382 + + 4 C s : 3.345673 s : 3.345673 + pz : 1.109661 p : 2.629075 + px : 0.681776 + py : 0.837639 + dz2 : 0.006365 d : 0.066348 + dxz : 0.038136 + dyz : 0.021177 + dx2y2 : -0.006841 + dxy : 0.007512 + f0 : 0.002276 f : 0.013558 + f+1 : 0.001215 + f-1 : 0.000971 + f+2 : 0.002059 + f-2 : 0.000775 + f+3 : 0.002954 + f-3 : 0.003309 + g0 : 0.000036 g : 0.000818 + g+1 : 0.000081 + g-1 : 0.000050 + g+2 : 0.000063 + g-2 : 0.000039 + g+3 : 0.000062 + g-3 : 0.000091 + g+4 : 0.000192 + g-4 : 0.000204 + + 5 C s : 3.137095 s : 3.137095 + pz : 0.939495 p : 2.391473 + px : 0.713062 + py : 0.738916 + dz2 : 0.005255 d : 0.107634 + dxz : 0.044355 + dyz : 0.029870 + dx2y2 : -0.009355 + dxy : 0.037509 + f0 : 0.002335 f : 0.014783 + f+1 : 0.000996 + f-1 : 0.000851 + f+2 : 0.002047 + f-2 : 0.001523 + f+3 : 0.005499 + f-3 : 0.001531 + g0 : 0.000043 g : 0.001020 + g+1 : 0.000117 + g-1 : 0.000074 + g+2 : 0.000072 + g-2 : 0.000054 + g+3 : 0.000018 + g-3 : 0.000152 + g+4 : 0.000271 + g-4 : 0.000219 + + 6 N s : 3.488565 s : 3.488565 + pz : 1.427706 p : 3.546033 + px : 1.069416 + py : 1.048910 + dz2 : 0.006793 d : 0.111655 + dxz : 0.028235 + dyz : 0.022705 + dx2y2 : 0.030193 + dxy : 0.023730 + f0 : 0.001326 f : 0.009625 + f+1 : 0.000999 + f-1 : 0.001073 + f+2 : 0.001122 + f-2 : 0.000711 + f+3 : 0.001851 + f-3 : 0.002542 + g0 : 0.000035 g : 0.000696 + g+1 : 0.000050 + g-1 : 0.000055 + g+2 : 0.000053 + g-2 : 0.000043 + g+3 : 0.000093 + g-3 : 0.000015 + g+4 : 0.000168 + g-4 : 0.000184 + + 7 C s : 3.123367 s : 3.123367 + pz : 0.938386 p : 2.589180 + px : 0.945115 + py : 0.705678 + dz2 : 0.004589 d : 0.127927 + dxz : 0.013516 + dyz : 0.040076 + dx2y2 : 0.056633 + dxy : 0.013113 + f0 : 0.001829 f : 0.011014 + f+1 : 0.001149 + f-1 : 0.000268 + f+2 : 0.000603 + f-2 : 0.002307 + f+3 : 0.001423 + f-3 : 0.003436 + g0 : 0.000029 g : 0.000880 + g+1 : 0.000052 + g-1 : 0.000111 + g+2 : 0.000055 + g-2 : 0.000064 + g+3 : 0.000103 + g-3 : 0.000030 + g+4 : 0.000216 + g-4 : 0.000220 + + 8 N s : 3.638258 s : 3.638258 + pz : 1.219778 p : 3.695488 + px : 1.035527 + py : 1.440182 + dz2 : 0.008651 d : 0.073597 + dxz : 0.015540 + dyz : 0.013870 + dx2y2 : 0.012551 + dxy : 0.022984 + f0 : 0.001019 f : 0.008001 + f+1 : 0.000963 + f-1 : 0.000681 + f+2 : 0.000311 + f-2 : 0.001253 + f+3 : 0.001848 + f-3 : 0.001927 + g0 : 0.000038 g : 0.000572 + g+1 : 0.000041 + g-1 : 0.000055 + g+2 : 0.000020 + g-2 : 0.000066 + g+3 : 0.000036 + g-3 : 0.000054 + g+4 : 0.000128 + g-4 : 0.000133 + + 9 C s : 3.239160 s : 3.239160 + pz : 1.056786 p : 2.881364 + px : 1.044411 + py : 0.780167 + dz2 : 0.015831 d : 0.096406 + dxz : 0.016106 + dyz : 0.028212 + dx2y2 : 0.022043 + dxy : 0.014214 + f0 : 0.000892 f : 0.006134 + f+1 : 0.000289 + f-1 : 0.000827 + f+2 : 0.001529 + f-2 : 0.000487 + f+3 : 0.001347 + f-3 : 0.000763 + g0 : 0.000043 g : 0.000482 + g+1 : 0.000043 + g-1 : 0.000073 + g+2 : 0.000068 + g-2 : 0.000032 + g+3 : 0.000014 + g-3 : 0.000058 + g+4 : 0.000063 + g-4 : 0.000088 + + 10 O s : 3.774696 s : 3.774696 + pz : 1.479337 p : 4.650493 + px : 1.446532 + py : 1.724624 + dz2 : 0.005261 d : 0.043637 + dxz : 0.012484 + dyz : 0.002836 + dx2y2 : 0.011356 + dxy : 0.011700 + f0 : 0.000430 f : 0.004392 + f+1 : 0.000674 + f-1 : 0.000174 + f+2 : 0.000408 + f-2 : 0.000460 + f+3 : 0.000931 + f-3 : 0.001315 + g0 : 0.000028 g : 0.000376 + g+1 : 0.000053 + g-1 : 0.000011 + g+2 : 0.000032 + g-2 : 0.000035 + g+3 : 0.000010 + g-3 : 0.000047 + g+4 : 0.000061 + g-4 : 0.000098 + + 11 O s : 3.784564 s : 3.784564 + pz : 1.462148 p : 4.647255 + px : 1.802920 + py : 1.382187 + dz2 : 0.005383 d : 0.043380 + dxz : 0.000420 + dyz : 0.014280 + dx2y2 : 0.014973 + dxy : 0.008325 + f0 : 0.000407 f : 0.004170 + f+1 : 0.000053 + f-1 : 0.000769 + f+2 : 0.000745 + f-2 : 0.000027 + f+3 : 0.000820 + f-3 : 0.001349 + g0 : 0.000025 g : 0.000358 + g+1 : 0.000000 + g-1 : 0.000062 + g+2 : 0.000056 + g-2 : 0.000009 + g+3 : 0.000001 + g-3 : 0.000047 + g+4 : 0.000097 + g-4 : 0.000059 + + 12 C s : 3.240636 s : 3.240636 + pz : 1.065989 p : 2.876249 + px : 0.978386 + py : 0.831874 + dz2 : 0.017645 d : 0.091448 + dxz : 0.008278 + dyz : 0.029194 + dx2y2 : 0.021716 + dxy : 0.014614 + f0 : 0.000794 f : 0.005736 + f+1 : 0.000557 + f-1 : 0.000625 + f+2 : 0.000651 + f-2 : 0.001219 + f+3 : 0.000655 + f-3 : 0.001235 + g0 : 0.000053 g : 0.000466 + g+1 : 0.000033 + g-1 : 0.000082 + g+2 : 0.000041 + g-2 : 0.000046 + g+3 : 0.000054 + g-3 : 0.000007 + g+4 : 0.000084 + g-4 : 0.000066 + + 13 H s : 0.855029 s : 0.855029 + pz : 0.015305 p : 0.039023 + px : 0.013763 + py : 0.009955 + dz2 : 0.000604 d : 0.005120 + dxz : 0.001640 + dyz : 0.000149 + dx2y2 : 0.001173 + dxy : 0.001554 + f0 : 0.000005 f : 0.000091 + f+1 : 0.000026 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000001 + f+3 : 0.000048 + f-3 : 0.000004 + + 14 H s : 0.828417 s : 0.828417 + pz : 0.016279 p : 0.041064 + px : 0.017908 + py : 0.006877 + dz2 : 0.000586 d : 0.004350 + dxz : 0.001151 + dyz : 0.000065 + dx2y2 : 0.001322 + dxy : 0.001227 + f0 : 0.000001 f : 0.000078 + f+1 : 0.000030 + f-1 : 0.000001 + f+2 : -0.000001 + f-2 : 0.000000 + f+3 : 0.000047 + f-3 : -0.000001 + + 15 H s : 0.825059 s : 0.825059 + pz : 0.013441 p : 0.040883 + px : 0.017031 + py : 0.010410 + dz2 : 0.001455 d : 0.005184 + dxz : 0.001110 + dyz : 0.000684 + dx2y2 : 0.000930 + dxy : 0.001006 + f0 : 0.000007 f : 0.000092 + f+1 : 0.000026 + f-1 : 0.000004 + f+2 : 0.000027 + f-2 : 0.000018 + f+3 : 0.000004 + f-3 : 0.000006 + + 16 H s : 0.840579 s : 0.840579 + pz : 0.014649 p : 0.042290 + px : 0.016396 + py : 0.011245 + dz2 : 0.000665 d : 0.005391 + dxz : 0.001537 + dyz : 0.000280 + dx2y2 : 0.001347 + dxy : 0.001562 + f0 : 0.000009 f : 0.000093 + f+1 : 0.000015 + f-1 : 0.000003 + f+2 : 0.000009 + f-2 : 0.000009 + f+3 : 0.000007 + f-3 : 0.000041 + + 17 H s : 0.832036 s : 0.832036 + pz : 0.012947 p : 0.037869 + px : 0.015417 + py : 0.009505 + dz2 : 0.001402 d : 0.004841 + dxz : 0.001409 + dyz : 0.001122 + dx2y2 : 0.000601 + dxy : 0.000307 + f0 : 0.000013 f : 0.000088 + f+1 : 0.000022 + f-1 : 0.000037 + f+2 : 0.000003 + f-2 : 0.000012 + f+3 : 0.000001 + f-3 : 0.000001 + + 18 H s : 0.816227 s : 0.816227 + pz : 0.012714 p : 0.038785 + px : 0.014662 + py : 0.011408 + dz2 : 0.001395 d : 0.005054 + dxz : 0.000631 + dyz : 0.001011 + dx2y2 : 0.001204 + dxy : 0.000812 + f0 : 0.000010 f : 0.000092 + f+1 : 0.000005 + f-1 : 0.000017 + f+2 : 0.000011 + f-2 : 0.000035 + f+3 : 0.000011 + f-3 : 0.000002 + + 19 H s : 0.817706 s : 0.817706 + pz : 0.013519 p : 0.035993 + px : 0.013673 + py : 0.008801 + dz2 : 0.001465 d : 0.004776 + dxz : 0.001329 + dyz : 0.001334 + dx2y2 : 0.000362 + dxy : 0.000286 + f0 : 0.000027 f : 0.000089 + f+1 : 0.000009 + f-1 : 0.000044 + f+2 : 0.000004 + f-2 : 0.000004 + f+3 : 0.000000 + f-3 : 0.000000 + + 20 H s : 0.714134 s : 0.714134 + pz : 0.025360 p : 0.061045 + px : 0.020851 + py : 0.014834 + dz2 : 0.000465 d : 0.006501 + dxz : 0.001929 + dyz : 0.000870 + dx2y2 : 0.001825 + dxy : 0.001413 + f0 : 0.000011 f : 0.000167 + f+1 : 0.000039 + f-1 : 0.000016 + f+2 : 0.000003 + f-2 : 0.000014 + f+3 : 0.000006 + f-3 : 0.000077 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.441853 + 1 C : -0.574241 + 2 N : 0.219696 + 3 C : -0.512085 + 4 C : -0.122942 + 5 C : -0.280156 + 6 N : 0.216989 + 7 C : -0.083592 + 8 N : 0.229287 + 9 C : 0.225797 + 10 O : 0.243926 + 11 O : 0.228189 + 12 C : 0.237478 + 13 H : -0.047565 + 14 H : -0.060481 + 15 H : -0.049157 + 16 H : -0.053050 + 17 H : -0.044578 + 18 H : -0.042264 + 19 H : -0.041228 + 20 H : -0.131876 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.687639 s : 2.687639 + pz : 1.213215 p : 3.422952 + px : 1.107899 + py : 1.101837 + dz2 : 0.044580 d : 0.409342 + dxz : 0.035482 + dyz : 0.058867 + dx2y2 : 0.124877 + dxy : 0.145536 + f0 : 0.002967 f : 0.035806 + f+1 : 0.003174 + f-1 : 0.003427 + f+2 : 0.004126 + f-2 : 0.003179 + f+3 : 0.011480 + f-3 : 0.007452 + g0 : 0.000131 g : 0.002408 + g+1 : 0.000177 + g-1 : 0.000281 + g+2 : 0.000275 + g-2 : 0.000377 + g+3 : 0.000096 + g-3 : 0.000217 + g+4 : 0.000403 + g-4 : 0.000450 + + 1 C s : 2.530826 s : 2.530826 + pz : 0.741120 p : 2.603925 + px : 0.976684 + py : 0.886122 + dz2 : 0.100760 d : 1.232489 + dxz : 0.219096 + dyz : 0.160596 + dx2y2 : 0.379362 + dxy : 0.372676 + f0 : 0.009822 f : 0.192274 + f+1 : 0.015047 + f-1 : 0.010131 + f+2 : 0.025428 + f-2 : 0.026499 + f+3 : 0.066907 + f-3 : 0.038440 + g0 : 0.000806 g : 0.014727 + g+1 : 0.002403 + g-1 : 0.001324 + g+2 : 0.001635 + g-2 : 0.001664 + g+3 : 0.000349 + g-3 : 0.001005 + g+4 : 0.003141 + g-4 : 0.002400 + + 2 N s : 2.699907 s : 2.699907 + pz : 1.236845 p : 3.456900 + px : 1.127160 + py : 1.092895 + dz2 : 0.047710 d : 0.570776 + dxz : 0.083954 + dyz : 0.088541 + dx2y2 : 0.161707 + dxy : 0.188865 + f0 : 0.004722 f : 0.049769 + f+1 : 0.003852 + f-1 : 0.003146 + f+2 : 0.006069 + f-2 : 0.006477 + f+3 : 0.018108 + f-3 : 0.007397 + g0 : 0.000128 g : 0.002951 + g+1 : 0.000357 + g-1 : 0.000333 + g+2 : 0.000296 + g-2 : 0.000342 + g+3 : 0.000083 + g-3 : 0.000328 + g+4 : 0.000526 + g-4 : 0.000558 + + 3 C s : 2.548420 s : 2.548420 + pz : 0.726913 p : 2.632578 + px : 0.893256 + py : 1.012409 + dz2 : 0.089114 d : 1.154118 + dxz : 0.117706 + dyz : 0.231298 + dx2y2 : 0.292532 + dxy : 0.423468 + f0 : 0.008980 f : 0.163777 + f+1 : 0.006878 + f-1 : 0.015518 + f+2 : 0.025040 + f-2 : 0.016084 + f+3 : 0.059792 + f-3 : 0.031484 + g0 : 0.000578 g : 0.013192 + g+1 : 0.000613 + g-1 : 0.002607 + g+2 : 0.001316 + g-2 : 0.001516 + g+3 : 0.000117 + g-3 : 0.001019 + g+4 : 0.002243 + g-4 : 0.003183 + + 4 C s : 2.522032 s : 2.522032 + pz : 0.887060 p : 2.754333 + px : 0.892298 + py : 0.974975 + dz2 : 0.074176 d : 0.737423 + dxz : 0.128794 + dyz : 0.088336 + dx2y2 : 0.235632 + dxy : 0.210485 + f0 : 0.007088 f : 0.103157 + f+1 : 0.009393 + f-1 : 0.005820 + f+2 : 0.020562 + f-2 : 0.006187 + f+3 : 0.029979 + f-3 : 0.024128 + g0 : 0.000311 g : 0.005998 + g+1 : 0.000838 + g-1 : 0.000433 + g+2 : 0.000781 + g-2 : 0.000474 + g+3 : 0.000465 + g-3 : 0.000277 + g+4 : 0.001079 + g-4 : 0.001341 + + 5 C s : 2.514611 s : 2.514611 + pz : 0.789507 p : 2.667672 + px : 0.914780 + py : 0.963386 + dz2 : 0.085865 d : 0.954475 + dxz : 0.175678 + dyz : 0.131749 + dx2y2 : 0.270421 + dxy : 0.290761 + f0 : 0.007645 f : 0.135271 + f+1 : 0.011644 + f-1 : 0.007039 + f+2 : 0.019637 + f-2 : 0.017598 + f+3 : 0.047435 + f-3 : 0.024273 + g0 : 0.000431 g : 0.008127 + g+1 : 0.001265 + g-1 : 0.000740 + g+2 : 0.000882 + g-2 : 0.000898 + g+3 : 0.000190 + g-3 : 0.000571 + g+4 : 0.001770 + g-4 : 0.001380 + + 6 N s : 2.693870 s : 2.693870 + pz : 1.168214 p : 3.400277 + px : 1.114393 + py : 1.117669 + dz2 : 0.050318 d : 0.628172 + dxz : 0.109017 + dyz : 0.099119 + dx2y2 : 0.186017 + dxy : 0.183702 + f0 : 0.003722 f : 0.057379 + f+1 : 0.003414 + f-1 : 0.004125 + f+2 : 0.009948 + f-2 : 0.006572 + f+3 : 0.008132 + f-3 : 0.021465 + g0 : 0.000144 g : 0.003313 + g+1 : 0.000439 + g-1 : 0.000397 + g+2 : 0.000381 + g-2 : 0.000322 + g+3 : 0.000198 + g-3 : 0.000159 + g+4 : 0.000799 + g-4 : 0.000474 + + 7 C s : 2.542475 s : 2.542475 + pz : 0.778622 p : 2.647716 + px : 0.967260 + py : 0.901833 + dz2 : 0.067299 d : 0.768944 + dxz : 0.047830 + dyz : 0.159070 + dx2y2 : 0.297687 + dxy : 0.197058 + f0 : 0.006138 f : 0.117136 + f+1 : 0.007564 + f-1 : 0.009110 + f+2 : 0.005867 + f-2 : 0.023916 + f+3 : 0.030075 + f-3 : 0.034466 + g0 : 0.000350 g : 0.007322 + g+1 : 0.000420 + g-1 : 0.001346 + g+2 : 0.000829 + g-2 : 0.001002 + g+3 : 0.000406 + g-3 : 0.000169 + g+4 : 0.001303 + g-4 : 0.001496 + + 8 N s : 2.871978 s : 2.871978 + pz : 1.048388 p : 3.483287 + px : 1.098199 + py : 1.336700 + dz2 : 0.035913 d : 0.365952 + dxz : 0.080436 + dyz : 0.027350 + dx2y2 : 0.102197 + dxy : 0.120056 + f0 : 0.002757 f : 0.046849 + f+1 : 0.003305 + f-1 : 0.002676 + f+2 : 0.002102 + f-2 : 0.009792 + f+3 : 0.014144 + f-3 : 0.012072 + g0 : 0.000138 g : 0.002647 + g+1 : 0.000396 + g-1 : 0.000143 + g+2 : 0.000165 + g-2 : 0.000299 + g+3 : 0.000197 + g-3 : 0.000162 + g+4 : 0.000578 + g-4 : 0.000567 + + 9 C s : 2.488286 s : 2.488286 + pz : 0.967680 p : 2.725758 + px : 0.978138 + py : 0.779940 + dz2 : 0.074674 d : 0.488630 + dxz : 0.066803 + dyz : 0.127968 + dx2y2 : 0.122235 + dxy : 0.096949 + f0 : 0.008271 f : 0.068999 + f+1 : 0.005108 + f-1 : 0.010893 + f+2 : 0.013059 + f-2 : 0.005498 + f+3 : 0.011482 + f-3 : 0.014688 + g0 : 0.000138 g : 0.002530 + g+1 : 0.000042 + g-1 : 0.000516 + g+2 : 0.000262 + g-2 : 0.000191 + g+3 : 0.000045 + g-3 : 0.000403 + g+4 : 0.000387 + g-4 : 0.000546 + + 10 O s : 3.236720 s : 3.236720 + pz : 1.343497 p : 4.350593 + px : 1.476641 + py : 1.530454 + dz2 : 0.016508 d : 0.147929 + dxz : 0.032069 + dyz : 0.007647 + dx2y2 : 0.045639 + dxy : 0.046066 + f0 : 0.001724 f : 0.018959 + f+1 : 0.002437 + f-1 : 0.000728 + f+2 : 0.001691 + f-2 : 0.001867 + f+3 : 0.005686 + f-3 : 0.004826 + g0 : 0.000108 g : 0.001874 + g+1 : 0.000222 + g-1 : 0.000048 + g+2 : 0.000137 + g-2 : 0.000150 + g+3 : 0.000070 + g-3 : 0.000214 + g+4 : 0.000509 + g-4 : 0.000415 + + 11 O s : 3.246122 s : 3.246122 + pz : 1.328006 p : 4.358213 + px : 1.561444 + py : 1.468764 + dz2 : 0.016051 d : 0.147228 + dxz : 0.000666 + dyz : 0.035193 + dx2y2 : 0.045607 + dxy : 0.049710 + f0 : 0.001637 f : 0.018454 + f+1 : 0.000402 + f-1 : 0.002649 + f+2 : 0.002803 + f-2 : 0.000108 + f+3 : 0.006238 + f-3 : 0.004617 + g0 : 0.000092 g : 0.001793 + g+1 : 0.000003 + g-1 : 0.000250 + g+2 : 0.000204 + g-2 : 0.000079 + g+3 : 0.000016 + g-3 : 0.000200 + g+4 : 0.000393 + g-4 : 0.000559 + + 12 C s : 2.490058 s : 2.490058 + pz : 0.967758 p : 2.724148 + px : 0.932517 + py : 0.823873 + dz2 : 0.090071 d : 0.477995 + dxz : 0.030247 + dyz : 0.140623 + dx2y2 : 0.127749 + dxy : 0.089305 + f0 : 0.008200 f : 0.067821 + f+1 : 0.006457 + f-1 : 0.009265 + f+2 : 0.006652 + f-2 : 0.011970 + f+3 : 0.014665 + f-3 : 0.010613 + g0 : 0.000149 g : 0.002500 + g+1 : 0.000136 + g-1 : 0.000374 + g+2 : 0.000211 + g-2 : 0.000271 + g+3 : 0.000400 + g-3 : 0.000060 + g+4 : 0.000520 + g-4 : 0.000378 + + 13 H s : 0.756510 s : 0.756510 + pz : 0.066929 p : 0.226832 + px : 0.110628 + py : 0.049275 + dz2 : 0.006434 d : 0.062589 + dxz : 0.021750 + dyz : 0.000861 + dx2y2 : 0.014542 + dxy : 0.019003 + f0 : 0.000184 f : 0.001635 + f+1 : 0.000280 + f-1 : 0.000030 + f+2 : 0.000328 + f-2 : 0.000047 + f+3 : 0.000320 + f-3 : 0.000446 + + 14 H s : 0.782093 s : 0.782093 + pz : 0.065449 p : 0.216598 + px : 0.112982 + py : 0.038167 + dz2 : 0.005706 d : 0.060119 + dxz : 0.019630 + dyz : 0.000588 + dx2y2 : 0.017010 + dxy : 0.017185 + f0 : 0.000202 f : 0.001671 + f+1 : 0.000222 + f-1 : 0.000028 + f+2 : 0.000350 + f-2 : 0.000042 + f+3 : 0.000396 + f-3 : 0.000431 + + 15 H s : 0.749528 s : 0.749528 + pz : 0.089913 p : 0.234775 + px : 0.093752 + py : 0.051111 + dz2 : 0.018919 d : 0.063211 + dxz : 0.014369 + dyz : 0.008740 + dx2y2 : 0.011253 + dxy : 0.009930 + f0 : 0.000286 f : 0.001642 + f+1 : 0.000410 + f-1 : 0.000077 + f+2 : 0.000289 + f-2 : 0.000299 + f+3 : 0.000180 + f-3 : 0.000101 + + 16 H s : 0.748634 s : 0.748634 + pz : 0.069242 p : 0.239413 + px : 0.114221 + py : 0.055950 + dz2 : 0.007507 d : 0.063355 + dxz : 0.019290 + dyz : 0.003461 + dx2y2 : 0.017096 + dxy : 0.016001 + f0 : 0.000164 f : 0.001648 + f+1 : 0.000289 + f-1 : 0.000059 + f+2 : 0.000233 + f-2 : 0.000185 + f+3 : 0.000412 + f-3 : 0.000305 + + 17 H s : 0.756681 s : 0.756681 + pz : 0.104812 p : 0.224552 + px : 0.067511 + py : 0.052229 + dz2 : 0.019657 d : 0.061744 + dxz : 0.018392 + dyz : 0.014217 + dx2y2 : 0.005682 + dxy : 0.003796 + f0 : 0.000425 f : 0.001602 + f+1 : 0.000339 + f-1 : 0.000320 + f+2 : 0.000267 + f-2 : 0.000193 + f+3 : 0.000032 + f-3 : 0.000025 + + 18 H s : 0.745985 s : 0.745985 + pz : 0.087329 p : 0.231755 + px : 0.072380 + py : 0.072047 + dz2 : 0.018171 d : 0.062888 + dxz : 0.008865 + dyz : 0.013289 + dx2y2 : 0.011821 + dxy : 0.010742 + f0 : 0.000265 f : 0.001637 + f+1 : 0.000117 + f-1 : 0.000348 + f+2 : 0.000293 + f-2 : 0.000284 + f+3 : 0.000119 + f-3 : 0.000209 + + 19 H s : 0.752703 s : 0.752703 + pz : 0.109180 p : 0.224908 + px : 0.059607 + py : 0.056121 + dz2 : 0.021010 d : 0.062007 + dxz : 0.017341 + dyz : 0.017001 + dx2y2 : 0.003454 + dxy : 0.003202 + f0 : 0.000519 f : 0.001610 + f+1 : 0.000307 + f-1 : 0.000410 + f+2 : 0.000182 + f-2 : 0.000164 + f+3 : 0.000007 + f-3 : 0.000022 + + 20 H s : 0.673328 s : 0.673328 + pz : 0.102896 p : 0.332427 + px : 0.137234 + py : 0.092297 + dz2 : 0.010157 d : 0.120943 + dxz : 0.031626 + dyz : 0.013303 + dx2y2 : 0.034216 + dxy : 0.031640 + f0 : 0.000733 f : 0.005178 + f+1 : 0.000497 + f-1 : 0.000248 + f+2 : 0.000238 + f-2 : 0.001062 + f+3 : 0.001335 + f-3 : 0.001065 + + + + ***************************** + * 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 7.3682 7.0000 -0.3682 3.0880 3.0880 0.0000 + 1 C 5.3928 6.0000 0.6072 4.0044 4.0044 0.0000 + 2 N 7.2929 7.0000 -0.2929 3.2814 3.2814 0.0000 + 3 C 5.5143 6.0000 0.4857 4.0211 4.0211 -0.0000 + 4 C 6.0555 6.0000 -0.0555 3.4550 3.4550 0.0000 + 5 C 5.6520 6.0000 0.3480 3.7597 3.7597 0.0000 + 6 N 7.1566 7.0000 -0.1566 3.3455 3.3455 0.0000 + 7 C 5.8524 6.0000 0.1476 3.9841 3.9841 -0.0000 + 8 N 7.4159 7.0000 -0.4159 2.9379 2.9379 0.0000 + 9 C 6.2235 6.0000 -0.2235 3.9660 3.9660 -0.0000 + 10 O 8.4736 8.0000 -0.4736 2.0667 2.0667 -0.0000 + 11 O 8.4797 8.0000 -0.4797 2.0629 2.0629 -0.0000 + 12 C 6.2145 6.0000 -0.2145 3.9200 3.9200 -0.0000 + 13 H 0.8993 1.0000 0.1007 1.0058 1.0058 -0.0000 + 14 H 0.8739 1.0000 0.1261 1.0249 1.0249 -0.0000 + 15 H 0.8712 1.0000 0.1288 1.0070 1.0070 0.0000 + 16 H 0.8884 1.0000 0.1116 1.0137 1.0137 0.0000 + 17 H 0.8748 1.0000 0.1252 0.9953 0.9953 -0.0000 + 18 H 0.8602 1.0000 0.1398 0.9938 0.9938 -0.0000 + 19 H 0.8586 1.0000 0.1414 0.9839 0.9839 -0.0000 + 20 H 0.7818 1.0000 0.2182 1.0373 1.0373 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0398 B( 0-N , 3-C ) : 1.0188 B( 0-N , 20-H ) : 0.9578 +B( 1-C , 2-N ) : 1.0762 B( 1-C , 10-O ) : 1.8759 B( 2-N , 5-C ) : 1.0466 +B( 2-N , 9-C ) : 1.0314 B( 3-C , 4-C ) : 1.1236 B( 3-C , 11-O ) : 1.8673 +B( 4-C , 5-C ) : 1.2940 B( 4-C , 6-N ) : 0.9957 B( 5-C , 8-N ) : 1.3568 +B( 6-N , 7-C ) : 1.3051 B( 6-N , 12-C ) : 0.9959 B( 7-C , 8-N ) : 1.4703 +B( 7-C , 14-H ) : 0.9991 B( 9-C , 15-H ) : 0.9624 B( 9-C , 16-H ) : 0.9743 +B( 9-C , 17-H ) : 0.9561 B( 12-C , 13-H ) : 0.9772 B( 12-C , 18-H ) : 0.9529 +B( 12-C , 19-H ) : 0.9556 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 19 min 59 sec + +Total time .... 1199.897 sec +Sum of individual times .... 1154.128 sec ( 96.2%) + +SCF preparation .... 0.395 sec ( 0.0%) +Fock matrix formation .... 1132.007 sec ( 94.3%) + Startup .... 0.152 sec ( 0.0% of F) + Split-RI-J .... 771.736 sec ( 68.2% of F) + XC integration .... 402.073 sec ( 35.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 28.940 sec ( 7.2% of XC) + Density eval. .... 167.486 sec ( 41.7% of XC) + XC-Functional eval. .... 2.772 sec ( 0.7% of XC) + XC-Potential eval. .... 200.601 sec ( 49.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.130 sec ( 0.1%) +Total Energy calculation .... 0.598 sec ( 0.0%) +Population analysis .... 0.579 sec ( 0.0%) +Orbital Transformation .... 1.941 sec ( 0.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 8.922 sec ( 0.7%) +SOSCF solution .... 8.556 sec ( 0.7%) +Finished LeanSCF after 1200.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 495.0 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 21 +Number of basis functions ... 1200 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 21 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.4321, -0.2409, 0.0471) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.9 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (468.2 sec) + DFT XC-terms ... done (511.4 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 47 NV=1153 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.6 sec) + Recalculating density on grid ... done ( 11.8 sec) + Calculating the xc-kernel ... done ( 0.3 sec) + Building VXC[dS/dB_ij] ... done (109.7 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done (1103.9 sec) + + +Property integrals calculated in 1104.2 sec + +Maximum memory used throughout the entire PROPINT-calculation: 638.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -641.459263898482 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 21 +Number of basis functions ... 1200 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... YES +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... -0.432148 -0.240939 0.047097 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 63 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1200 +Dimension of the CPSCF-problem ... 54191 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 1.7061e-01 ( 25.7 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.3609e-03 ( 23.5 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.9330e-05 ( 24.6 sec 3/ 3 done) + +CP-SCF equations solved in 73.8 sec +Response densities calculated in 0.3 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 334.9 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 21 +Number of basis functions ... 1200 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.432148 -0.240939 0.047097 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... YES ( 21 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -641.4592638984820496 Eh +Basis : AO + X Y Z +Electronic contribution: 4.384907111 1.477656333 -0.574651226 +Nuclear contribution : -6.097000010 -1.461061304 0.784850353 + ----------------------------------------- +Total Dipole Moment : -1.712092899 0.016595029 0.210199127 + ----------------------------------------- +Magnitude (a.u.) : 1.725027873 +Magnitude (Debye) : 4.384672397 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.044628 0.025375 0.016279 +Rotational constants in MHz : 1337.910847 760.709846 488.035252 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.441022 -0.948150 0.013690 +x,y,z [Debye]: 3.662787 -2.410006 0.034798 + + + +Dipole moment calculation done in 0.3 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 48.4 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 330.659 -3.092 -2.808 + -4.792 335.799 2.218 + -4.593 1.744 303.996 + +Paramagnetic contribution to the shielding tensor (ppm): + -275.951 -40.616 7.069 + -50.214 -269.402 2.020 + 5.249 0.826 -200.039 + +Total shielding tensor (ppm): + 54.708 -43.707 4.262 + -55.006 66.397 4.238 + 0.656 2.570 103.958 + + + Diagonalized sT*s matrix: + + sDSO 329.277 303.487 337.691 iso= 323.485 + sPSO -318.368 -199.489 -227.535 iso= -248.464 + --------------- --------------- --------------- + Total 10.909 103.998 110.156 iso= 75.021 + + Orientation: + X 0.7153859 0.1246304 0.6875247 + Y 0.6981627 -0.0878728 -0.7105260 + Z -0.0281384 0.9883044 -0.1498753 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 264.525 -2.893 -3.864 + -1.606 257.242 2.406 + -7.236 2.342 218.704 + +Paramagnetic contribution to the shielding tensor (ppm): + -213.261 -40.560 3.442 + -34.224 -296.067 -2.318 + 6.382 -0.939 -152.125 + +Total shielding tensor (ppm): + 51.265 -43.453 -0.422 + -35.830 -38.825 0.088 + -0.854 1.404 66.578 + + + Diagonalized sT*s matrix: + + sDSO 257.697 227.958 254.817 iso= 246.824 + sPSO -302.664 -164.578 -194.211 iso= -220.484 + --------------- --------------- --------------- + Total -44.967 63.379 60.606 iso= 26.339 + + Orientation: + X 0.5926179 -0.4700051 -0.6541401 + Y 0.8051413 0.3219694 0.4980795 + Z -0.0234868 -0.8218460 0.5692254 + + -------------- + Nucleus 2N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 336.880 -0.650 -4.681 + -2.764 332.131 2.427 + -4.208 -1.920 293.909 + +Paramagnetic contribution to the shielding tensor (ppm): + -222.893 38.750 9.989 + 31.473 -279.431 -10.030 + 10.430 -9.393 -137.477 + +Total shielding tensor (ppm): + 113.987 38.101 5.307 + 28.709 52.700 -7.604 + 6.222 -11.314 156.431 + + + Diagonalized sT*s matrix: + + sDSO 334.349 334.923 293.647 iso= 320.973 + sPSO -297.261 -206.399 -136.141 iso= -213.267 + --------------- --------------- --------------- + Total 37.088 128.524 157.506 iso= 107.706 + + Orientation: + X -0.4276240 0.8998911 0.0856367 + Y 0.8982536 0.4336399 -0.0713932 + Z 0.1013815 -0.0463940 0.9937653 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 255.481 1.696 -3.605 + -0.274 265.110 1.869 + -4.497 0.420 222.633 + +Paramagnetic contribution to the shielding tensor (ppm): + -316.621 10.292 20.940 + 15.337 -213.150 -4.440 + 22.513 -0.807 -143.727 + +Total shielding tensor (ppm): + -61.140 11.988 17.335 + 15.063 51.960 -2.571 + 18.015 -0.387 78.905 + + + Diagonalized sT*s matrix: + + sDSO 265.036 255.994 222.193 iso= 247.741 + sPSO -213.863 -318.509 -141.125 iso= -224.499 + --------------- --------------- --------------- + Total 51.173 -62.514 81.068 iso= 23.242 + + Orientation: + X 0.0274310 0.9897914 0.1398592 + Y -0.9995792 0.0258399 0.0131799 + Z 0.0094314 -0.1401619 0.9900837 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.607 1.658 -2.722 + 3.988 263.496 0.700 + -4.191 -0.328 244.255 + +Paramagnetic contribution to the shielding tensor (ppm): + -241.055 -5.471 13.498 + -2.693 -223.429 -4.484 + 12.868 -2.432 -117.092 + +Total shielding tensor (ppm): + 29.552 -3.814 10.777 + 1.295 40.066 -3.784 + 8.678 -2.761 127.162 + + + Diagonalized sT*s matrix: + + sDSO 271.244 263.273 243.840 iso= 259.452 + sPSO -242.707 -223.276 -115.594 iso= -193.859 + --------------- --------------- --------------- + Total 28.537 39.997 128.246 iso= 65.593 + + Orientation: + X -0.9950076 -0.0405792 0.0911763 + Y -0.0441080 0.9983404 -0.0370262 + Z 0.0895225 0.0408629 0.9951462 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.893 -0.592 -4.102 + -3.554 257.947 1.719 + -1.206 -0.370 236.533 + +Paramagnetic contribution to the shielding tensor (ppm): + -294.555 25.323 19.132 + -0.278 -253.007 -5.719 + 16.095 -2.717 -142.371 + +Total shielding tensor (ppm): + -27.662 24.731 15.030 + -3.832 4.941 -4.000 + 14.890 -3.086 94.162 + + + Diagonalized sT*s matrix: + + sDSO 259.703 265.332 236.338 iso= 253.791 + sPSO -258.654 -290.928 -140.351 iso= -229.978 + --------------- --------------- --------------- + Total 1.049 -25.595 95.987 iso= 23.813 + + Orientation: + X -0.6458737 0.7537725 0.1211372 + Y -0.7596362 -0.6503390 -0.0034780 + Z 0.0761587 -0.0942665 0.9926297 + + -------------- + Nucleus 6N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 329.426 -1.854 -2.657 + 3.746 335.703 1.598 + -5.119 5.822 308.551 + +Paramagnetic contribution to the shielding tensor (ppm): + -295.606 57.210 20.671 + 62.597 -309.898 -17.308 + 18.592 -17.545 -152.408 + +Total shielding tensor (ppm): + 33.820 55.356 18.014 + 66.343 25.806 -15.710 + 13.473 -11.723 156.142 + + + Diagonalized sT*s matrix: + + sDSO 333.149 332.743 307.788 iso= 324.560 + sPSO -365.378 -243.129 -149.405 iso= -252.637 + --------------- --------------- --------------- + Total -32.230 89.614 158.383 iso= 71.923 + + Orientation: + X -0.6106361 0.7880916 0.0776867 + Y 0.7874868 0.6146510 -0.0454831 + Z 0.0835951 -0.0334036 0.9959398 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 261.887 -0.536 -2.019 + 2.130 270.164 0.394 + -0.407 0.694 248.079 + +Paramagnetic contribution to the shielding tensor (ppm): + -278.879 -30.228 11.913 + -18.257 -231.795 -2.355 + 12.773 -3.185 -158.463 + +Total shielding tensor (ppm): + -16.992 -30.764 9.894 + -16.127 38.369 -1.961 + 12.365 -2.491 89.616 + + + Diagonalized sT*s matrix: + + sDSO 262.017 270.010 248.103 iso= 260.043 + sPSO -281.309 -230.932 -156.896 iso= -223.046 + --------------- --------------- --------------- + Total -19.291 39.078 91.206 iso= 36.997 + + Orientation: + X -0.9917419 -0.0138132 0.1275040 + Y -0.0271656 0.9942495 -0.1035854 + Z 0.1253399 0.1061937 0.9864141 + + -------------- + Nucleus 8N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 349.207 -3.408 -2.003 + -12.384 324.606 0.549 + -3.032 -0.535 339.613 + +Paramagnetic contribution to the shielding tensor (ppm): + -530.118 11.749 44.072 + 30.373 -375.571 -16.225 + 54.517 -17.022 -127.244 + +Total shielding tensor (ppm): + -180.911 8.341 42.070 + 17.989 -50.964 -15.676 + 51.485 -17.557 212.368 + + + Diagonalized sT*s matrix: + + sDSO 323.351 350.860 339.215 iso= 337.809 + sPSO -373.548 -530.297 -129.088 iso= -344.311 + --------------- --------------- --------------- + Total -50.197 -179.436 210.126 iso= -6.502 + + Orientation: + X 0.0950957 -0.9620263 0.2558557 + Y 0.9941604 0.0786102 -0.0739297 + Z 0.0510094 0.2613920 0.9638840 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 242.030 2.824 0.594 + -2.515 261.161 1.270 + -1.364 3.237 231.335 + +Paramagnetic contribution to the shielding tensor (ppm): + -116.341 -5.791 1.438 + -0.794 -86.281 0.718 + 4.052 -1.607 -85.582 + +Total shielding tensor (ppm): + 125.689 -2.967 2.032 + -3.308 174.880 1.988 + 2.687 1.630 145.753 + + + Diagonalized sT*s matrix: + + sDSO 242.038 231.256 261.233 iso= 244.842 + sPSO -116.845 -85.299 -86.060 iso= -96.068 + --------------- --------------- --------------- + Total 125.192 145.957 175.173 iso= 148.774 + + Orientation: + X 0.9903841 0.1241653 -0.0610104 + Y 0.0675469 -0.0491298 0.9965057 + Z -0.1207340 0.9910445 0.0570443 + + -------------- + Nucleus 10O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 420.082 -10.105 -3.654 + -10.387 400.478 2.507 + -5.990 4.607 378.112 + +Paramagnetic contribution to the shielding tensor (ppm): + -579.663 28.132 55.185 + 71.734 -515.518 -24.217 + 26.477 -15.379 -89.338 + +Total shielding tensor (ppm): + -159.581 18.026 51.531 + 61.347 -115.039 -21.710 + 20.487 -10.772 288.774 + + + Diagonalized sT*s matrix: + + sDSO 396.204 423.420 379.047 iso= 399.557 + sPSO -488.372 -598.601 -97.545 iso= -394.840 + --------------- --------------- --------------- + Total -92.168 -175.181 281.502 iso= 4.718 + + Orientation: + X 0.4388464 -0.8961373 -0.0659685 + Y 0.8984035 0.4389642 0.0134761 + Z 0.0168814 -0.0651802 0.9977307 + + -------------- + Nucleus 11O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 397.047 1.825 -0.912 + 2.385 424.636 1.669 + -2.053 1.009 384.519 + +Paramagnetic contribution to the shielding tensor (ppm): + -528.118 51.649 57.969 + 14.905 -733.425 -21.822 + 56.019 -24.969 -71.004 + +Total shielding tensor (ppm): + -131.072 53.474 57.057 + 17.291 -308.789 -20.153 + 53.965 -23.960 313.515 + + + Diagonalized sT*s matrix: + + sDSO 398.611 422.136 385.455 iso= 402.067 + sPSO -528.845 -722.169 -81.534 iso= -444.182 + --------------- --------------- --------------- + Total -130.234 -300.033 303.921 iso= -42.115 + + Orientation: + X -0.9801505 0.1781920 -0.0869053 + Y -0.1659718 -0.9772677 -0.1319135 + Z 0.1084357 0.1148712 -0.9874443 + + -------------- + Nucleus 12C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 249.223 -9.029 -2.363 + -7.206 251.582 2.999 + -3.232 4.009 232.092 + +Paramagnetic contribution to the shielding tensor (ppm): + -114.916 -13.634 0.031 + -13.822 -86.619 0.816 + 1.861 3.490 -102.269 + +Total shielding tensor (ppm): + 134.308 -22.663 -2.331 + -21.028 164.963 3.815 + -1.371 7.499 129.823 + + + Diagonalized sT*s matrix: + + sDSO 242.973 231.566 258.359 iso= 244.299 + sPSO -120.170 -102.325 -81.308 iso= -101.268 + --------------- --------------- --------------- + Total 122.803 129.240 177.051 iso= 143.031 + + Orientation: + X 0.8705810 -0.1917778 -0.4531115 + Y 0.4672464 0.0336760 0.8834856 + Z -0.1541740 -0.9808604 0.1189252 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 40.124 -5.182 0.733 + -2.220 22.885 0.295 + 1.942 -0.333 16.714 + +Paramagnetic contribution to the shielding tensor (ppm): + -8.200 4.049 -0.192 + -0.835 5.068 0.048 + -1.051 0.641 6.400 + +Total shielding tensor (ppm): + 31.924 -1.133 0.541 + -3.055 27.953 0.343 + 0.891 0.308 23.114 + + + Diagonalized sT*s matrix: + + sDSO 16.681 22.703 40.339 iso= 26.574 + sPSO 6.321 4.434 -7.487 iso= 1.089 + --------------- --------------- --------------- + Total 23.002 27.137 32.851 iso= 27.664 + + Orientation: + X -0.0995859 0.3646547 -0.9258021 + Y -0.1103954 0.9206341 0.3744941 + Z 0.9888860 0.1394986 -0.0514260 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 43.778 2.341 -3.148 + 4.611 26.250 -1.047 + -2.506 -0.387 19.805 + +Paramagnetic contribution to the shielding tensor (ppm): + -18.411 -1.047 2.690 + -4.323 0.125 1.346 + 2.203 0.663 0.499 + +Total shielding tensor (ppm): + 25.367 1.294 -0.458 + 0.288 26.374 0.300 + -0.303 0.276 20.305 + + + Diagonalized sT*s matrix: + + sDSO 19.568 37.296 32.969 iso= 29.944 + sPSO 0.688 -12.315 -6.160 iso= -5.929 + --------------- --------------- --------------- + Total 20.256 24.981 26.809 iso= 24.015 + + Orientation: + X 0.0852017 -0.8784569 -0.4701639 + Y -0.0567377 0.4668365 -0.8825217 + Z 0.9947470 0.1018683 -0.0100664 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.663 -5.620 -6.291 + -3.455 29.616 5.133 + -7.153 6.191 26.004 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.724 4.962 3.642 + 1.408 -0.571 -2.283 + 3.216 -2.989 0.496 + +Total shielding tensor (ppm): + 26.939 -0.659 -2.649 + -2.047 29.044 2.850 + -3.937 3.202 26.500 + + + Diagonalized sT*s matrix: + + sDSO 19.849 24.486 38.947 iso= 27.761 + sPSO 3.216 2.233 -6.248 iso= -0.266 + --------------- --------------- --------------- + Total 23.065 26.719 32.700 iso= 27.494 + + Orientation: + X -0.5616773 0.6602406 -0.4985991 + Y 0.2571018 0.7120917 0.6533177 + Z -0.7863951 -0.2387630 0.5697148 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.433 7.590 2.321 + 4.146 33.693 2.852 + 1.507 3.655 22.316 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.099 -6.421 -1.466 + -1.702 -3.871 -1.274 + -0.034 -1.311 -0.198 + +Total shielding tensor (ppm): + 29.334 1.169 0.854 + 2.444 29.823 1.578 + 1.473 2.344 22.117 + + + Diagonalized sT*s matrix: + + sDSO 21.460 27.234 39.748 iso= 29.481 + sPSO 0.119 0.546 -7.833 iso= -2.389 + --------------- --------------- --------------- + Total 21.579 27.780 31.915 iso= 27.091 + + Orientation: + X -0.0932688 -0.7683155 -0.6332395 + Y -0.2022923 0.6373693 -0.7435309 + Z 0.9748737 0.0587512 -0.2148710 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 21.905 -4.303 3.351 + -3.134 31.123 -7.530 + 5.005 -10.283 28.629 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.206 2.905 -1.855 + 1.386 -0.589 3.336 + -2.806 5.438 0.904 + +Total shielding tensor (ppm): + 25.111 -1.398 1.496 + -1.749 30.534 -4.194 + 2.199 -4.845 29.533 + + + Diagonalized sT*s matrix: + + sDSO 19.969 21.212 40.476 iso= 27.219 + sPSO 4.470 4.371 -5.320 iso= 1.174 + --------------- --------------- --------------- + Total 24.439 25.583 35.156 iso= 28.393 + + Orientation: + X 0.9292724 0.2816225 0.2390432 + Y -0.0238421 0.6914978 -0.7219850 + Z -0.3686251 0.6652214 0.6493043 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.775 1.944 -1.968 + -2.566 35.280 -6.232 + 0.372 -6.872 27.614 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.776 -3.055 1.023 + 3.074 -4.973 2.855 + -1.761 3.069 -4.423 + +Total shielding tensor (ppm): + 26.551 -1.111 -0.944 + 0.508 30.307 -3.376 + -1.389 -3.803 23.191 + + + Diagonalized sT*s matrix: + + sDSO 23.846 26.054 38.769 iso= 29.556 + sPSO -2.429 0.770 -6.961 iso= -2.873 + --------------- --------------- --------------- + Total 21.418 26.824 31.808 iso= 26.683 + + Orientation: + X 0.2274822 0.9726210 0.0475419 + Y 0.3641616 -0.1302487 0.9221831 + Z 0.9031269 -0.1924673 -0.3838205 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 22.234 -1.045 -0.532 + -3.733 28.301 7.929 + -5.659 9.451 33.879 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.210 -0.326 -0.426 + 2.866 0.223 -3.660 + 4.870 -4.253 -5.339 + +Total shielding tensor (ppm): + 25.444 -1.371 -0.958 + -0.866 28.524 4.269 + -0.789 5.198 28.540 + + + Diagonalized sT*s matrix: + + sDSO 22.455 21.451 40.507 iso= 28.138 + sPSO 1.323 3.768 -6.996 iso= -0.635 + --------------- --------------- --------------- + Total 23.778 25.219 33.511 iso= 27.503 + + Orientation: + X 0.1201919 0.9784226 -0.1680567 + Y 0.7088855 0.0339269 0.7045072 + Z -0.6950074 0.2038091 0.6895118 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 40.191 6.853 -1.136 + 7.284 33.348 -0.235 + -1.779 -0.190 25.042 + +Paramagnetic contribution to the shielding tensor (ppm): + -13.692 -5.802 0.494 + -7.080 -8.098 0.401 + 1.079 0.093 -4.439 + +Total shielding tensor (ppm): + 26.499 1.051 -0.641 + 0.204 25.249 0.165 + -0.701 -0.097 20.603 + + + Diagonalized sT*s matrix: + + sDSO 24.885 29.444 44.252 iso= 32.860 + sPSO -4.359 -4.437 -17.433 iso= -8.743 + --------------- --------------- --------------- + Total 20.525 25.007 26.819 iso= 24.117 + + Orientation: + X 0.1136630 -0.3704221 -0.9218829 + Y -0.0241547 0.9265917 -0.3752923 + Z 0.9932257 0.0649247 0.0963717 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 N 75.021 52.702 + 1 C 26.339 51.400 + 2 N 107.706 74.700 + 3 C 23.242 86.738 + 4 C 65.593 93.979 + 5 C 23.813 108.260 + 6 N 71.923 129.691 + 7 C 36.997 81.313 + 8 N -6.502 324.943 + 9 C 148.774 39.598 + 10 O 4.718 415.176 + 11 O -42.115 519.054 + 12 C 143.031 51.029 + 13 H 27.664 7.782 + 14 H 24.015 4.190 + 15 H 27.494 7.808 + 16 H 27.091 7.236 + 17 H 28.393 10.145 + 18 H 26.683 7.687 + 19 H 27.503 9.012 + 20 H 24.117 4.052 + + +NMR shielding tensor and spin rotation calculation done in 48.4 sec + +Maximum memory used throughout the entire PROP-calculation: 288.7 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_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 ... 2460.293 sec (= 41.005 min) +Startup calculation ... 15.518 sec (= 0.259 min) 0.6 % +SCF iterations ... 1211.290 sec (= 20.188 min) 49.2 % +Property integrals ... 1105.785 sec (= 18.430 min) 44.9 % +SCF Response ... 78.337 sec (= 1.306 min) 3.2 % +Property calculations ... 49.362 sec (= 0.823 min) 2.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 41 minutes 0 seconds 955 msec diff --git a/Kaffee/theobromine/orca_opt.out b/Kaffee/theobromine/orca_opt.out new file mode 100644 index 0000000..33db6c7 --- /dev/null +++ b/Kaffee/theobromine/orca_opt.out @@ -0,0 +1,8136 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Mon Apr 20 11:36:25 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 26997 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theobromine + *********************************** + + + +*************************************** +The coordinates will be read from file: orca.xyz +*************************************** + + +Your calculation utilizes the atom-pairwise dispersion correction +based on EEQ partial charges (D4) + + +Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca.inp +| 1> !PBE D4 DEF2-SVP OPT +| 2> * xyzfile 0 1 orca.xyz +| 3> +| 4> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 63 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 105 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,N 0) 1.4456 0.456164 + 2. B(N 2,C 1) 1.4427 0.461082 + 3. B(C 3,N 0) 1.4419 0.462485 + 4. B(C 4,C 3) 1.4528 0.496113 + 5. B(C 5,C 4) 1.4001 0.601949 + 6. B(C 5,N 2) 1.4137 0.513013 + 7. B(N 6,C 4) 1.4115 0.517159 + 8. B(C 7,N 6) 1.3881 0.563496 + 9. B(N 8,C 7) 1.3588 0.627452 + 10. B(N 8,C 5) 1.3914 0.556732 + 11. B(C 9,N 2) 1.4768 0.406793 + 12. B(O 10,C 1) 1.2235 1.031616 + 13. B(O 11,C 3) 1.2221 1.036862 + 14. B(C 12,N 6) 1.3889 0.561867 + 15. B(H 13,C 12) 1.0781 0.376229 + 16. B(H 14,C 7) 1.0944 0.354323 + 17. B(H 15,C 9) 1.0986 0.348919 + 18. B(H 16,C 9) 1.0979 0.349765 + 19. B(H 17,C 9) 1.0993 0.347999 + 20. B(H 18,C 12) 1.1757 0.262846 + 21. B(H 19,C 12) 1.1312 0.309504 + 22. B(H 20,N 0) 1.0300 0.402056 + 23. A(C 1,N 0,C 3) 121.8642 0.385312 + 24. A(C 3,N 0,H 20) 119.0679 0.337197 + 25. A(C 1,N 0,H 20) 119.0679 0.336425 + 26. A(N 0,C 1,N 2) 120.0932 0.385109 + 27. A(N 0,C 1,O 10) 120.0642 0.444312 + 28. A(N 2,C 1,O 10) 119.6768 0.445176 + 29. A(C 1,N 2,C 9) 119.2941 0.377530 + 30. A(C 5,N 2,C 9) 119.4465 0.384585 + 31. A(C 1,N 2,C 5) 115.4596 0.393086 + 32. A(N 0,C 3,C 4) 113.8560 0.393502 + 33. A(C 4,C 3,O 11) 126.1818 0.454552 + 34. A(N 0,C 3,O 11) 119.9556 0.445830 + 35. A(C 3,C 4,N 6) 131.2808 0.401301 + 36. A(C 3,C 4,C 5) 123.2739 0.414901 + 37. A(C 5,C 4,N 6) 105.4453 0.415273 + 38. A(N 2,C 5,C 4) 122.5591 0.414679 + 39. A(C 4,C 5,N 8) 109.5687 0.420764 + 40. A(N 2,C 5,N 8) 127.7964 0.406341 + 41. A(C 7,N 6,C 12) 123.2854 0.413829 + 42. A(C 4,N 6,C 12) 128.5435 0.407581 + 43. A(C 4,N 6,C 7) 108.1341 0.407790 + 44. A(N 6,C 7,N 8) 109.4483 0.422048 + 45. A(N 8,C 7,H 14) 124.0932 0.350487 + 46. A(N 6,C 7,H 14) 126.4579 0.344201 + 47. A(C 5,N 8,C 7) 107.4023 0.421139 + 48. A(H 16,C 9,H 17) 108.6322 0.287968 + 49. A(H 15,C 9,H 17) 108.3496 0.287859 + 50. A(N 2,C 9,H 17) 112.1626 0.325092 + 51. A(H 15,C 9,H 16) 108.4702 0.288087 + 52. A(N 2,C 9,H 16) 109.7403 0.325363 + 53. A(N 2,C 9,H 15) 109.4054 0.325233 + 54. A(N 6,C 12,H 18) 110.9315 0.327365 + 55. A(N 6,C 12,H 13) 117.0721 0.347520 + 56. A(H 18,C 12,H 19) 100.7287 0.270626 + 57. A(H 13,C 12,H 19) 107.7018 0.285983 + 58. A(N 6,C 12,H 19) 113.9779 0.336346 + 59. A(H 13,C 12,H 18) 104.8249 0.278831 + 60. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 + 61. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 + 62. D(O 10,C 1,N 0,H 20) 14.4119 0.016390 + 63. D(N 2,C 1,N 0,H 20) -160.8930 0.016390 + 64. D(C 9,N 2,C 1,N 0) -172.5657 0.016749 + 65. D(C 9,N 2,C 1,O 10) 12.1112 0.016749 + 66. D(C 5,N 2,C 1,O 10) 165.1662 0.016749 + 67. D(C 5,N 2,C 1,N 0) -19.5107 0.016749 + 68. D(O 11,C 3,N 0,H 20) -8.4515 0.016852 + 69. D(O 11,C 3,N 0,C 1) 171.5485 0.016852 + 70. D(C 4,C 3,N 0,C 1) -9.3306 0.016852 + 71. D(C 4,C 3,N 0,H 20) 170.6694 0.016852 + 72. D(N 6,C 4,C 3,N 0) -178.5736 0.016762 + 73. D(C 5,C 4,C 3,O 11) -179.4209 0.016762 + 74. D(C 5,C 4,C 3,N 0) 1.5228 0.016762 + 75. D(N 6,C 4,C 3,O 11) 0.4826 0.016762 + 76. D(N 8,C 5,C 4,N 6) -0.3027 0.024988 + 77. D(N 2,C 5,C 4,N 6) 176.7580 0.024988 + 78. D(N 2,C 5,C 4,C 3) -3.3172 0.024988 + 79. D(N 8,C 5,N 2,C 9) -18.4552 0.020844 + 80. D(N 8,C 5,N 2,C 1) -171.4666 0.020844 + 81. D(N 8,C 5,C 4,C 3) 179.6221 0.024988 + 82. D(C 4,C 5,N 2,C 9) 165.0503 0.020844 + 83. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 + 84. D(C 12,N 6,C 4,C 5) 178.1918 0.021195 + 85. D(C 12,N 6,C 4,C 3) -1.7246 0.021195 + 86. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 + 87. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 + 88. D(H 14,C 7,N 6,C 4) 179.9648 0.025377 + 89. D(N 8,C 7,N 6,C 12) -178.2760 0.025377 + 90. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 + 91. D(H 14,C 7,N 6,C 12) 2.0071 0.025377 + 92. D(C 5,N 8,C 7,H 14) 179.8515 0.028935 + 93. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 + 94. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 + 95. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 + 96. D(H 17,C 9,N 2,C 1) 69.6344 0.014120 + 97. D(H 16,C 9,N 2,C 5) 38.5004 0.014120 + 98. D(H 16,C 9,N 2,C 1) -169.5226 0.014120 + 99. D(H 15,C 9,N 2,C 5) 157.3997 0.014120 + 100. D(H 15,C 9,N 2,C 1) -50.6232 0.014120 + 101. D(H 19,C 12,N 6,C 4) -69.2627 0.027401 + 102. D(H 18,C 12,N 6,C 7) -138.8985 0.027401 + 103. D(H 18,C 12,N 6,C 4) 43.5833 0.027401 + 104. D(H 13,C 12,N 6,C 7) -18.6900 0.027401 + 105. D(H 13,C 12,N 6,C 4) 163.7918 0.027401 + ----------------------------------------------------------------- + +Number of atoms .... 21 +Number of degrees of freedom .... 105 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.580800 0.702700 -0.227900 + C 1.706200 -0.737400 -0.212600 + N 0.534000 -1.567100 -0.350300 + C 0.323100 1.360000 0.027400 + C -0.812300 0.455300 0.081700 + C -0.696700 -0.932200 -0.066200 + N -2.188600 0.699000 0.278300 + C -2.851200 -0.520500 0.253200 + N -1.953700 -1.518800 0.042600 + C 0.656800 -3.027400 -0.167500 + O 2.813600 -1.255800 -0.169300 + O 0.284900 2.574400 0.159100 + C -2.828696 1.909651 0.509904 + H -3.897300 1.934400 0.369500 + H -3.927100 -0.678700 0.376200 + H 1.482300 -3.404600 -0.786500 + H -0.270800 -3.520400 -0.486800 + H 0.856700 -3.299000 0.878800 + H -2.412300 2.747800 -0.201700 + H -2.604200 2.362100 1.522100 + H 2.413454 1.275435 -0.426803 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.987279 1.327911 -0.430669 + 1 C 6.0000 0 12.011 3.224251 -1.393484 -0.401756 + 2 N 7.0000 0 14.007 1.009114 -2.961390 -0.661971 + 3 C 6.0000 0 12.011 0.610571 2.570028 0.051778 + 4 C 6.0000 0 12.011 -1.535025 0.860392 0.154391 + 5 C 6.0000 0 12.011 -1.316572 -1.761603 -0.125100 + 6 N 7.0000 0 14.007 -4.135855 1.320919 0.525911 + 7 C 6.0000 0 12.011 -5.387987 -0.983602 0.478479 + 8 N 7.0000 0 14.007 -3.691958 -2.870116 0.080502 + 9 C 6.0000 0 12.011 1.241172 -5.720957 -0.316529 + 10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931 + 11 O 8.0000 0 15.999 0.538383 4.864911 0.300655 + 12 C 6.0000 0 12.011 -5.345460 3.608717 0.963580 + 13 H 1.0000 0 1.008 -7.364830 3.655486 0.698254 + 14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915 + 15 H 1.0000 0 1.008 2.801141 -6.433762 -1.486270 + 16 H 1.0000 0 1.008 -0.511738 -6.652592 -0.919919 + 17 H 1.0000 0 1.008 1.618928 -6.234207 1.660691 + 18 H 1.0000 0 1.008 -4.558586 5.192589 -0.381158 + 19 H 1.0000 0 1.008 -4.921225 4.463722 2.876352 + 20 H 1.0000 0 1.008 4.560766 2.410223 -0.806542 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.445630402281 0.00000000 0.00000000 + N 2 1 0 1.442711412584 120.09319559 0.00000000 + C 1 2 3 1.441884416311 121.86418049 19.10701699 + C 4 1 2 1.452777938984 113.85604766 350.66936348 + C 5 4 1 1.400140714357 123.27386094 1.52279710 + N 5 4 1 1.411468363089 131.28083079 181.42635102 + C 7 5 4 1.388109873173 108.13414035 180.45832195 + N 8 7 5 1.358845649807 109.44825229 359.68163997 + C 3 2 1 1.476811352204 119.29410346 187.43429542 + O 2 1 3 1.223498348998 120.06417376 175.30490446 + O 4 1 2 1.222117625272 119.95556043 171.54853194 + C 7 5 4 1.388898205060 128.54346801 358.27540773 + H 13 7 5 1.078073002339 117.07208995 163.79178067 + H 8 7 5 1.094402599595 126.45793862 179.96476547 + H 10 3 2 1.098585950211 109.40538202 309.37676050 + H 10 3 2 1.097926796285 109.74031442 190.47741752 + H 10 3 2 1.099304443728 112.16255185 69.63441972 + H 13 7 5 1.175695553539 110.93145180 43.58330574 + H 13 7 5 1.131215543681 113.97791739 290.73731060 + H 1 2 3 1.029999971397 119.06790976 199.10701699 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.731845551182 0.00000000 0.00000000 + N 2 1 0 2.726329460066 120.09319559 0.00000000 + C 1 2 3 2.724766663596 121.86418049 19.10701699 + C 4 1 2 2.745352438083 113.85604766 350.66936348 + C 5 4 1 2.645882499088 123.27386094 1.52279710 + N 5 4 1 2.667288652932 131.28083079 181.42635102 + C 7 5 4 2.623147504089 108.13414035 180.45832195 + N 8 7 5 2.567846136406 109.44825229 359.68163997 + C 3 2 1 2.790769007132 119.29410346 187.43429542 + O 2 1 3 2.312076804910 120.06417376 175.30490446 + O 4 1 2 2.309467615202 119.95556043 171.54853194 + C 7 5 4 2.624637235457 128.54346801 358.27540773 + H 13 7 5 2.037262726795 117.07208995 163.79178067 + H 8 7 5 2.068121193486 126.45793862 179.96476547 + H 10 3 2 2.076026580472 109.40538202 309.37676050 + H 10 3 2 2.074780960072 109.74031442 190.47741752 + H 10 3 2 2.077384336448 112.16255185 69.63441972 + H 13 7 5 2.221742613058 110.93145180 43.58330574 + H 13 7 5 2.137687575992 113.97791739 290.73731060 + H 1 2 3 1.946417863886 119.06790976 199.10701699 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4578 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11697 + la=0 lb=0: 1340 shell pairs + la=1 lb=0: 1650 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 599 shell pairs + la=2 lb=1: 382 shell pairs + la=2 lb=2: 77 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.24 + MB left = 4086.76 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 798.044800934698 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.741e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103937 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4949 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 43.7 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 725 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 222 + Nuclear Repulsion ENuc .... 798.0448009347 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.3 sec) +Making the grid ... done ( 0.3 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 93.997494145 + EX = -80.594228219 + EC = -3.178120569 + EX+EC = -83.772348788 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.8 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.9 sec +Maximum memory used throughout the entire GUESS-calculation: 15.5 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.5356609997281794 0.00e+00 5.25e-03 1.76e-01 2.63e-01 0.700 1.6 + 2 -639.7058494290783983 -1.70e-01 2.64e-03 8.02e-02 7.10e-02 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -639.7466066940753535 -4.08e-02 7.94e-04 1.52e-02 3.32e-02 0.700 1.4 + 4 -639.7805171485188112 -3.39e-02 1.36e-03 3.11e-02 3.44e-02 0.000 1.4 + 5 -639.8614162968299297 -8.09e-02 4.08e-04 8.87e-03 9.00e-03 0.000 1.4 + 6 -639.8624085484152602 -9.92e-04 1.55e-04 4.68e-03 4.32e-03 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -639.8625305016328184 -1.22e-04 6.25e-05 1.61e-03 1.71e-03 1.5 + *** Restarting incremental Fock matrix formation *** + 8 -639.8625479987601921 -1.75e-05 5.42e-05 1.35e-03 2.38e-04 1.8 + 9 -639.8625462372276615 1.76e-06 2.71e-05 9.63e-04 4.09e-04 1.4 + 10 -639.8625500086407101 -3.77e-06 2.83e-05 6.74e-04 1.95e-04 1.6 + 11 -639.8625489020694204 1.11e-06 1.59e-05 5.15e-04 1.73e-04 1.6 + 12 -639.8625508206462200 -1.92e-06 1.37e-05 3.94e-04 4.07e-05 1.7 + 13 -639.8625506180733282 2.03e-07 8.41e-06 2.89e-04 6.40e-05 1.6 + 14 -639.8625509275109380 -3.09e-07 6.45e-06 1.75e-04 2.90e-05 1.6 + 15 -639.8625508656082275 6.19e-08 4.04e-06 8.89e-05 3.05e-05 1.5 + 16 -639.8625509617838816 -9.62e-08 1.51e-06 4.95e-05 8.03e-06 1.5 + 17 -639.8625509546870944 7.10e-09 1.04e-06 3.57e-05 1.86e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.86255095973866 Eh -17411.54520 eV + +Components: +Nuclear Repulsion : 798.04480093469761 Eh 21715.90305 eV +Electronic Energy : -1437.90735189443626 Eh -39127.44825 eV +One Electron Energy: -2454.21997817842157 Eh -66782.72077 eV +Two Electron Energy: 1016.31262628398531 Eh 27655.27253 eV + +Virial components: +Potential Energy : -1273.25533363268369 Eh -34647.03905 eV +Kinetic Energy : 633.39278267294503 Eh 17235.49385 eV +Virial Ratio : 2.01021446480569 + +DFT components: +N(Alpha) : 47.000017805681 electrons +N(Beta) : 47.000017805681 electrons +N(Total) : 94.000035611361 electrons +E(X) : -81.671720105083 Eh +E(C) : -3.197778840292 Eh +E(XC) : -84.869498945375 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.0968e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5684e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0432e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7077e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8595e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.5033e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.736878 -509.8564 + 1 2.0000 -18.735987 -509.8321 + 2 2.0000 -14.085777 -383.2935 + 3 2.0000 -14.063690 -382.6925 + 4 2.0000 -14.049552 -382.3078 + 5 2.0000 -13.998860 -380.9283 + 6 2.0000 -10.034056 -273.0406 + 7 2.0000 -10.011516 -272.4272 + 8 2.0000 -9.977994 -271.5150 + 9 2.0000 -9.977230 -271.4942 + 10 2.0000 -9.956136 -270.9202 + 11 2.0000 -9.947488 -270.6849 + 12 2.0000 -9.938779 -270.4479 + 13 2.0000 -0.965712 -26.2784 + 14 2.0000 -0.947540 -25.7839 + 15 2.0000 -0.938565 -25.5397 + 16 2.0000 -0.871702 -23.7202 + 17 2.0000 -0.827682 -22.5224 + 18 2.0000 -0.812529 -22.1100 + 19 2.0000 -0.711460 -19.3598 + 20 2.0000 -0.657988 -17.9048 + 21 2.0000 -0.644570 -17.5396 + 22 2.0000 -0.602379 -16.3916 + 23 2.0000 -0.578321 -15.7369 + 24 2.0000 -0.537108 -14.6155 + 25 2.0000 -0.520468 -14.1627 + 26 2.0000 -0.508752 -13.8438 + 27 2.0000 -0.462051 -12.5730 + 28 2.0000 -0.453498 -12.3403 + 29 2.0000 -0.445704 -12.1282 + 30 2.0000 -0.421199 -11.4614 + 31 2.0000 -0.419659 -11.4195 + 32 2.0000 -0.407918 -11.1000 + 33 2.0000 -0.383860 -10.4454 + 34 2.0000 -0.377926 -10.2839 + 35 2.0000 -0.370935 -10.0937 + 36 2.0000 -0.367712 -10.0060 + 37 2.0000 -0.354303 -9.6411 + 38 2.0000 -0.348716 -9.4890 + 39 2.0000 -0.345537 -9.4025 + 40 2.0000 -0.282815 -7.6958 + 41 2.0000 -0.251644 -6.8476 + 42 2.0000 -0.246725 -6.7137 + 43 2.0000 -0.243994 -6.6394 + 44 2.0000 -0.236520 -6.4360 + 45 2.0000 -0.214527 -5.8376 + 46 2.0000 -0.199159 -5.4194 + 47 0.0000 -0.073074 -1.9884 + 48 0.0000 -0.026630 -0.7246 + 49 0.0000 -0.013512 -0.3677 + 50 0.0000 0.035184 0.9574 + 51 0.0000 0.037095 1.0094 + 52 0.0000 0.049128 1.3368 + 53 0.0000 0.057049 1.5524 + 54 0.0000 0.066294 1.8040 + 55 0.0000 0.073220 1.9924 + 56 0.0000 0.091454 2.4886 + 57 0.0000 0.100083 2.7234 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.177896 + 1 C : 0.198957 + 2 N : -0.280314 + 3 C : 0.138332 + 4 C : -0.029139 + 5 C : 0.093086 + 6 N : -0.190468 + 7 C : 0.134773 + 8 N : -0.190060 + 9 C : 0.100799 + 10 O : -0.202619 + 11 O : -0.177035 + 12 C : 0.041091 + 13 H : 0.043752 + 14 H : 0.046444 + 15 H : 0.055412 + 16 H : 0.058184 + 17 H : 0.047763 + 18 H : 0.072800 + 19 H : 0.060775 + 20 H : 0.155365 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.419119 s : 3.419119 + pz : 1.592909 p : 3.743783 + px : 1.106960 + py : 1.043913 + dz2 : 0.001977 d : 0.014995 + dxz : 0.001640 + dyz : 0.002329 + dx2y2 : 0.004579 + dxy : 0.004471 + + 1 C s : 3.014037 s : 3.014037 + pz : 0.912958 p : 2.668017 + px : 0.886424 + py : 0.868635 + dz2 : 0.006708 d : 0.118989 + dxz : 0.022620 + dyz : 0.014272 + dx2y2 : 0.040135 + dxy : 0.035253 + + 2 N s : 3.461205 s : 3.461205 + pz : 1.580748 p : 3.794387 + px : 1.086380 + py : 1.127258 + dz2 : 0.002545 d : 0.024721 + dxz : 0.004133 + dyz : 0.004366 + dx2y2 : 0.005326 + dxy : 0.008351 + + 3 C s : 2.995888 s : 2.995888 + pz : 0.896380 p : 2.756856 + px : 0.968341 + py : 0.892135 + dz2 : 0.006663 d : 0.108925 + dxz : 0.009717 + dyz : 0.024147 + dx2y2 : 0.022341 + dxy : 0.046057 + + 4 C s : 3.092122 s : 3.092122 + pz : 1.161322 p : 2.890808 + px : 0.839864 + py : 0.889622 + dz2 : 0.004671 d : 0.046210 + dxz : 0.009059 + dyz : 0.005748 + dx2y2 : 0.015268 + dxy : 0.011463 + + 5 C s : 3.043174 s : 3.043174 + pz : 1.008899 p : 2.793477 + px : 0.822378 + py : 0.962200 + dz2 : 0.005742 d : 0.070263 + dxz : 0.014625 + dyz : 0.009333 + dx2y2 : 0.021750 + dxy : 0.018813 + + 6 N s : 3.417181 s : 3.417181 + pz : 1.486539 p : 3.741859 + px : 1.140525 + py : 1.114795 + dz2 : 0.002663 d : 0.031427 + dxz : 0.006008 + dyz : 0.005596 + dx2y2 : 0.008847 + dxy : 0.008314 + + 7 C s : 3.114789 s : 3.114789 + pz : 1.023252 p : 2.688860 + px : 0.865254 + py : 0.800354 + dz2 : 0.004644 d : 0.061578 + dxz : 0.005086 + dyz : 0.012566 + dx2y2 : 0.021788 + dxy : 0.017494 + + 8 N s : 3.564292 s : 3.564292 + pz : 1.199517 p : 3.599538 + px : 0.971462 + py : 1.428559 + dz2 : 0.003179 d : 0.026230 + dxz : 0.003758 + dyz : 0.004926 + dx2y2 : 0.005031 + dxy : 0.009336 + + 9 C s : 3.001385 s : 3.001385 + pz : 1.041261 p : 2.863693 + px : 1.041311 + py : 0.781120 + dz2 : 0.007091 d : 0.034124 + dxz : 0.003888 + dyz : 0.008162 + dx2y2 : 0.009759 + dxy : 0.005225 + + 10 O s : 3.746657 s : 3.746657 + pz : 1.423816 p : 4.438671 + px : 1.375933 + py : 1.638923 + dz2 : 0.001956 d : 0.017291 + dxz : 0.004488 + dyz : 0.001001 + dx2y2 : 0.004763 + dxy : 0.005084 + + 11 O s : 3.716070 s : 3.716070 + pz : 1.410177 p : 4.443834 + px : 1.716998 + py : 1.316659 + dz2 : 0.001993 d : 0.017131 + dxz : 0.000080 + dyz : 0.005364 + dx2y2 : 0.005849 + dxy : 0.003846 + + 12 C s : 3.007881 s : 3.007881 + pz : 1.062220 p : 2.913116 + px : 0.978416 + py : 0.872480 + dz2 : 0.006740 d : 0.037912 + dxz : 0.002653 + dyz : 0.011013 + dx2y2 : 0.009454 + dxy : 0.008053 + + 13 H s : 0.932059 s : 0.932059 + pz : 0.006301 p : 0.024189 + px : 0.014182 + py : 0.003706 + + 14 H s : 0.931172 s : 0.931172 + pz : 0.005509 p : 0.022385 + px : 0.014591 + py : 0.002284 + + 15 H s : 0.921691 s : 0.921691 + pz : 0.008038 p : 0.022898 + px : 0.010996 + py : 0.003863 + + 16 H s : 0.918630 s : 0.918630 + pz : 0.006159 p : 0.023186 + px : 0.012305 + py : 0.004722 + + 17 H s : 0.929353 s : 0.929353 + pz : 0.013277 p : 0.022884 + px : 0.006104 + py : 0.003503 + + 18 H s : 0.906710 s : 0.906710 + pz : 0.007532 p : 0.020490 + px : 0.005533 + py : 0.007425 + + 19 H s : 0.917479 s : 0.917479 + pz : 0.011996 p : 0.021746 + px : 0.004895 + py : 0.004855 + + 20 H s : 0.803639 s : 0.803639 + pz : 0.011288 p : 0.040997 + px : 0.018457 + py : 0.011252 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.017379 + 1 C : 0.083268 + 2 N : -0.030664 + 3 C : 0.038498 + 4 C : -0.094197 + 5 C : 0.019562 + 6 N : 0.071721 + 7 C : 0.039388 + 8 N : -0.144774 + 9 C : 0.031596 + 10 O : -0.186385 + 11 O : -0.184054 + 12 C : -0.008887 + 13 H : 0.031906 + 14 H : 0.034150 + 15 H : 0.039046 + 16 H : 0.040826 + 17 H : 0.031800 + 18 H : 0.055356 + 19 H : 0.041573 + 20 H : 0.107649 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.105683 s : 3.105683 + pz : 1.540342 p : 3.868559 + px : 1.179754 + py : 1.148464 + dz2 : 0.004812 d : 0.043137 + dxz : 0.003364 + dyz : 0.004737 + dx2y2 : 0.014898 + dxy : 0.015325 + + 1 C s : 2.837352 s : 2.837352 + pz : 0.907578 p : 2.811929 + px : 0.976426 + py : 0.927925 + dz2 : 0.014944 d : 0.267452 + dxz : 0.043437 + dyz : 0.027825 + dx2y2 : 0.095355 + dxy : 0.085890 + + 2 N s : 3.110600 s : 3.110600 + pz : 1.539031 p : 3.860797 + px : 1.157855 + py : 1.163911 + dz2 : 0.005071 d : 0.059267 + dxz : 0.007974 + dyz : 0.007322 + dx2y2 : 0.016043 + dxy : 0.022857 + + 3 C s : 2.843295 s : 2.843295 + pz : 0.890769 p : 2.863897 + px : 0.962660 + py : 1.010468 + dz2 : 0.015640 d : 0.254310 + dxz : 0.019962 + dyz : 0.047170 + dx2y2 : 0.057110 + dxy : 0.114429 + + 4 C s : 2.852167 s : 2.852167 + pz : 1.140582 p : 3.119733 + px : 0.934743 + py : 1.044409 + dz2 : 0.011216 d : 0.122297 + dxz : 0.018685 + dyz : 0.012045 + dx2y2 : 0.047790 + dxy : 0.032561 + + 5 C s : 2.840978 s : 2.840978 + pz : 1.002431 p : 2.972862 + px : 0.945444 + py : 1.024987 + dz2 : 0.012524 d : 0.166598 + dxz : 0.028387 + dyz : 0.020072 + dx2y2 : 0.057438 + dxy : 0.048178 + + 6 N s : 3.058858 s : 3.058858 + pz : 1.432615 p : 3.793975 + px : 1.176814 + py : 1.184546 + dz2 : 0.005173 d : 0.075446 + dxz : 0.011984 + dyz : 0.010196 + dx2y2 : 0.024535 + dxy : 0.023559 + + 7 C s : 2.875918 s : 2.875918 + pz : 1.018709 p : 2.943296 + px : 1.012878 + py : 0.911709 + dz2 : 0.009951 d : 0.141398 + dxz : 0.008136 + dyz : 0.025949 + dx2y2 : 0.049800 + dxy : 0.047562 + + 8 N s : 3.264718 s : 3.264718 + pz : 1.205047 p : 3.825589 + px : 1.111416 + py : 1.509126 + dz2 : 0.006221 d : 0.054466 + dxz : 0.008134 + dyz : 0.006071 + dx2y2 : 0.010743 + dxy : 0.023297 + + 9 C s : 2.840920 s : 2.840920 + pz : 1.089188 p : 3.040123 + px : 1.095562 + py : 0.855374 + dz2 : 0.019059 d : 0.087361 + dxz : 0.010777 + dyz : 0.019460 + dx2y2 : 0.024956 + dxy : 0.013110 + + 10 O s : 3.557780 s : 3.557780 + pz : 1.426276 p : 4.598257 + px : 1.491947 + py : 1.680034 + dz2 : 0.004333 d : 0.030348 + dxz : 0.005948 + dyz : 0.001332 + dx2y2 : 0.008772 + dxy : 0.009963 + + 11 O s : 3.552638 s : 3.552638 + pz : 1.416392 p : 4.601247 + px : 1.741128 + py : 1.443727 + dz2 : 0.004239 d : 0.030170 + dxz : 0.000112 + dyz : 0.007259 + dx2y2 : 0.012616 + dxy : 0.005943 + + 12 C s : 2.834980 s : 2.834980 + pz : 1.089353 p : 3.074290 + px : 1.049664 + py : 0.935273 + dz2 : 0.018125 d : 0.099618 + dxz : 0.005680 + dyz : 0.029378 + dx2y2 : 0.025669 + dxy : 0.020765 + + 13 H s : 0.897675 s : 0.897675 + pz : 0.016021 p : 0.070419 + px : 0.043270 + py : 0.011128 + + 14 H s : 0.895184 s : 0.895184 + pz : 0.016478 p : 0.070665 + px : 0.045347 + py : 0.008841 + + 15 H s : 0.894324 s : 0.894324 + pz : 0.022369 p : 0.066629 + px : 0.031461 + py : 0.012799 + + 16 H s : 0.891969 s : 0.891969 + pz : 0.015572 p : 0.067205 + px : 0.036135 + py : 0.015497 + + 17 H s : 0.902318 s : 0.902318 + pz : 0.040294 p : 0.065882 + px : 0.014106 + py : 0.011482 + + 18 H s : 0.888541 s : 0.888541 + pz : 0.020267 p : 0.056103 + px : 0.012955 + py : 0.022882 + + 19 H s : 0.896611 s : 0.896611 + pz : 0.035530 p : 0.061816 + px : 0.011534 + py : 0.014752 + + 20 H s : 0.773645 s : 0.773645 + pz : 0.034918 p : 0.118706 + px : 0.052548 + py : 0.031240 + + + + ***************************** + * 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 7.1779 7.0000 -0.1779 3.1514 3.1514 -0.0000 + 1 C 5.8010 6.0000 0.1990 4.2908 4.2908 -0.0000 + 2 N 7.2803 7.0000 -0.2803 3.2409 3.2409 -0.0000 + 3 C 5.8617 6.0000 0.1383 4.2778 4.2778 0.0000 + 4 C 6.0291 6.0000 -0.0291 3.6611 3.6611 0.0000 + 5 C 5.9069 6.0000 0.0931 4.0212 4.0212 0.0000 + 6 N 7.1905 7.0000 -0.1905 3.5387 3.5387 0.0000 + 7 C 5.8652 6.0000 0.1348 3.9267 3.9267 0.0000 + 8 N 7.1901 7.0000 -0.1901 3.1153 3.1153 -0.0000 + 9 C 5.8992 6.0000 0.1008 3.9164 3.9164 -0.0000 + 10 O 8.2026 8.0000 -0.2026 2.3215 2.3215 -0.0000 + 11 O 8.1770 8.0000 -0.1770 2.3759 2.3759 0.0000 + 12 C 5.9589 6.0000 0.0411 3.9247 3.9247 -0.0000 + 13 H 0.9562 1.0000 0.0438 0.9914 0.9914 -0.0000 + 14 H 0.9536 1.0000 0.0464 0.9988 0.9988 0.0000 + 15 H 0.9446 1.0000 0.0554 1.0065 1.0065 0.0000 + 16 H 0.9418 1.0000 0.0582 1.0130 1.0130 0.0000 + 17 H 0.9522 1.0000 0.0478 0.9922 0.9922 -0.0000 + 18 H 0.9272 1.0000 0.0728 1.0020 1.0020 -0.0000 + 19 H 0.9392 1.0000 0.0608 0.9862 0.9862 0.0000 + 20 H 0.8446 1.0000 0.1554 1.0123 1.0123 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0600 B( 0-N , 3-C ) : 1.0406 B( 0-N , 20-H ) : 0.8917 +B( 1-C , 2-N ) : 1.0218 B( 1-C , 10-O ) : 2.0803 B( 2-N , 5-C ) : 1.0870 +B( 2-N , 9-C ) : 0.9565 B( 3-C , 4-C ) : 1.0014 B( 3-C , 11-O ) : 2.1359 +B( 4-C , 5-C ) : 1.3295 B( 4-C , 6-N ) : 1.1343 B( 5-C , 8-N ) : 1.4096 +B( 6-N , 7-C ) : 1.2266 B( 6-N , 12-C ) : 1.0179 B( 7-C , 8-N ) : 1.5155 +B( 7-C , 14-H ) : 0.9676 B( 9-C , 15-H ) : 0.9640 B( 9-C , 16-H ) : 0.9587 +B( 9-C , 17-H ) : 0.9707 B( 12-C , 13-H ) : 0.9613 B( 12-C , 18-H ) : 0.9475 +B( 12-C , 19-H ) : 0.9539 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 27 sec + +Total time .... 27.082 sec +Sum of individual times .... 25.792 sec ( 95.2%) + +SCF preparation .... 0.062 sec ( 0.2%) +Fock matrix formation .... 25.501 sec ( 94.2%) + Startup .... 0.062 sec ( 0.2% of F) + Split-RI-J .... 9.888 sec ( 38.8% of F) + XC integration .... 16.709 sec ( 65.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 6.277 sec ( 37.6% of XC) + Density eval. .... 4.055 sec ( 24.3% of XC) + XC-Functional eval. .... 0.940 sec ( 5.6% of XC) + XC-Potential eval. .... 4.818 sec ( 28.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.022 sec ( 0.1%) +Total Energy calculation .... 0.005 sec ( 0.0%) +Population analysis .... 0.009 sec ( 0.0%) +Orbital Transformation .... 0.017 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.086 sec ( 0.3%) +SOSCF solution .... 0.091 sec ( 0.3%) +Finished LeanSCF after 27.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.025162978 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.887713937242 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) +XC gradient ... done ( 9.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000353875 0.000237509 -0.000038190 + 2 C : 0.000421642 -0.000065194 -0.000038818 + 3 N : 0.000212561 -0.000348236 -0.000102683 + 4 C : 0.000266651 0.000409440 -0.000008760 + 5 C : -0.000144552 0.000128225 0.000010336 + 6 C : -0.000174851 -0.000193399 -0.000019235 + 7 N : -0.000376218 0.000051242 0.000046154 + 8 C : -0.000434017 -0.000106779 0.000040194 + 9 N : -0.000410635 -0.000286044 -0.000002843 + 10 C : 0.000122194 -0.000532269 -0.000013553 + 11 O : 0.000441160 -0.000089850 -0.000015506 + 12 O : 0.000233454 0.000470783 0.000008883 + 13 C : -0.000376603 0.000393446 0.000079011 + 14 H : -0.000081149 0.000072942 0.000010519 + 15 H : -0.000103801 -0.000056172 0.000007572 + 16 H : 0.000029787 -0.000094377 -0.000017671 + 17 H : 0.000015956 -0.000125984 -0.000018597 + 18 H : 0.000034654 -0.000124932 0.000035880 + 19 H : -0.000093993 0.000074661 0.000016167 + 20 H : -0.000088582 0.000084393 0.000051534 + 21 H : 0.000152469 0.000100594 -0.000030396 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0016444107 +RMS gradient ... 0.0002071763 +MAX gradient ... 0.0005322688 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.047226331 0.037159074 -0.003509549 + 2 C : -0.017922306 0.002578215 0.012616015 + 3 N : 0.013850625 -0.025827396 -0.020806151 + 4 C : -0.014231905 -0.006369816 0.005518797 + 5 C : 0.005856113 0.008028500 -0.001541214 + 6 C : 0.025088371 0.006548898 0.003525162 + 7 N : -0.001290094 0.038884438 0.004257704 + 8 C : -0.064831758 0.010186372 0.009206910 + 9 N : -0.004777257 -0.001339344 0.001161205 + 10 C : -0.003857953 -0.010696134 0.007037647 + 11 O : 0.002453282 -0.001102388 0.000202312 + 12 O : 0.003075180 -0.012510547 -0.000522122 + 13 C : -0.027065438 -0.088035716 0.001724108 + 14 H : 0.018368786 0.011798934 0.002814282 + 15 H : 0.001511636 -0.005082580 -0.000636189 + 16 H : -0.004590750 -0.001239600 0.001794432 + 17 H : 0.006250530 -0.003093947 0.001149768 + 18 H : -0.001502078 -0.000368329 -0.006858923 + 19 H : 0.010137074 0.025295315 -0.016974191 + 20 H : 0.002488119 0.009385944 0.006584957 + 21 H : 0.003763494 0.005800107 -0.006744960 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000287463 0.0000151605 0.0000754442 + +Norm of the Cartesian gradient ... 0.1521488090 +RMS gradient ... 0.0191689481 +MAX gradient ... 0.0880357158 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.267 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.437 sec ( 3.6%) +RI-J Coulomb gradient .... 2.176 sec ( 17.7%) +XC gradient .... 9.620 sec ( 78.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.887713937 Eh +Current gradient norm .... 0.152148809 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.957060326 +Lowest eigenvalues of augmented Hessian: + -0.031471390 0.014120129 0.016735461 0.016811762 0.017056138 +Length of the computed step .... 0.302895041 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013120 + iter: 5 x= -0.013221 g= 10.126410 f(x)= 0.098044 + iter: 10 x= -0.033005 g= 1.101432 f(x)= 0.000000 +The output lambda is .... -0.033005 (12 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0292770022 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0486698510 RMS(Int)= 0.6135250821 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0115017577 0.0001000000 NO + MAX gradient 0.0390077457 0.0003000000 NO + RMS step 0.0292770022 0.0020000000 NO + MAX step 0.1078160592 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0571 Max(Angles) 3.99 + Max(Dihed) 4.04 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4456 0.024933 -0.0270 1.4186 + 2. B(N 2,C 1) 1.4427 0.023974 -0.0259 1.4168 + 3. B(C 3,N 0) 1.4419 0.017376 -0.0184 1.4235 + 4. B(C 4,C 3) 1.4528 0.010653 -0.0104 1.4423 + 5. B(C 5,C 4) 1.4001 0.005283 -0.0040 1.3962 + 6. B(C 5,N 2) 1.4137 0.023790 -0.0232 1.3904 + 7. B(N 6,C 4) 1.4115 0.029553 -0.0279 1.3836 + 8. B(C 7,N 6) 1.3881 0.013590 -0.0122 1.3759 + 9. B(N 8,C 7) 1.3588 0.023066 -0.0190 1.3398 + 10. B(N 8,C 5) 1.3914 0.031781 -0.0288 1.3626 + 11. B(C 9,N 2) 1.4768 0.015305 -0.0184 1.4584 + 12. B(O 10,C 1) 1.2235 0.002695 -0.0013 1.2222 + 13. B(O 11,C 3) 1.2221 -0.012584 0.0062 1.2283 + 14. B(C 12,N 6) 1.3889 -0.039008 0.0347 1.4236 + 15. B(H 13,C 12) 1.0781 -0.018304 0.0237 1.1017 + 16. B(H 14,C 7) 1.0944 -0.000823 0.0011 1.0955 + 17. B(H 15,C 9) 1.0986 -0.004035 0.0056 1.1042 + 18. B(H 16,C 9) 1.0979 -0.004225 0.0058 1.1038 + 19. B(H 17,C 9) 1.0993 -0.006711 0.0093 1.1086 + 20. B(H 18,C 12) 1.1757 0.031897 -0.0571 1.1186 + 21. B(H 19,C 12) 1.1312 0.010140 -0.0157 1.1155 + 22. B(H 20,N 0) 1.0300 0.007570 -0.0092 1.0208 + 23. A(C 1,N 0,C 3) 121.86 -0.027733 3.99 125.85 + 24. A(C 3,N 0,H 20) 119.07 0.011813 -1.67 117.39 + 25. A(C 1,N 0,H 20) 119.07 0.015920 -2.31 116.75 + 26. A(N 0,C 1,N 2) 120.09 0.017882 -2.44 117.66 + 27. A(N 0,C 1,O 10) 120.06 -0.009048 1.29 121.35 + 28. A(N 2,C 1,O 10) 119.68 -0.008995 1.29 120.97 + 29. A(C 1,N 2,C 9) 119.29 0.010276 -1.12 118.17 + 30. A(C 5,N 2,C 9) 119.45 0.000446 0.20 119.65 + 31. A(C 1,N 2,C 5) 115.46 -0.011535 1.84 117.30 + 32. A(N 0,C 3,C 4) 113.86 0.020160 -2.56 111.30 + 33. A(C 4,C 3,O 11) 126.18 -0.007141 0.92 127.11 + 34. A(N 0,C 3,O 11) 119.96 -0.013026 1.64 121.60 + 35. A(C 3,C 4,N 6) 131.28 0.002765 -0.42 130.86 + 36. A(C 3,C 4,C 5) 123.27 -0.003211 0.37 123.64 + 37. A(C 5,C 4,N 6) 105.45 0.000445 0.05 105.50 + 38. A(N 2,C 5,C 4) 122.56 0.003860 -0.50 122.06 + 39. A(C 4,C 5,N 8) 109.57 -0.013075 1.70 111.27 + 40. A(N 2,C 5,N 8) 127.80 0.009224 -1.18 126.62 + 41. A(C 7,N 6,C 12) 123.29 -0.019488 2.49 125.78 + 42. A(C 4,N 6,C 12) 128.54 0.003171 -0.42 128.12 + 43. A(C 4,N 6,C 7) 108.13 0.016347 -2.08 106.05 + 44. A(N 6,C 7,N 8) 109.45 -0.025102 3.23 112.68 + 45. A(N 8,C 7,H 14) 124.09 0.007094 -0.78 123.31 + 46. A(N 6,C 7,H 14) 126.46 0.018009 -2.45 124.01 + 47. A(C 5,N 8,C 7) 107.40 0.021385 -2.89 104.51 + 48. A(H 16,C 9,H 17) 108.63 -0.004182 0.56 109.20 + 49. A(H 15,C 9,H 17) 108.35 -0.001214 0.23 108.57 + 50. A(N 2,C 9,H 17) 112.16 0.001505 -0.32 111.84 + 51. A(H 15,C 9,H 16) 108.47 -0.005139 1.00 109.47 + 52. A(N 2,C 9,H 16) 109.74 0.006545 -1.10 108.64 + 53. A(N 2,C 9,H 15) 109.41 0.002099 -0.30 109.11 + 54. A(N 6,C 12,H 18) 110.93 -0.001058 0.34 111.27 + 55. A(N 6,C 12,H 13) 117.07 0.016009 -2.77 114.30 + 56. A(H 18,C 12,H 19) 100.73 -0.007104 1.83 102.56 + 57. A(H 13,C 12,H 19) 107.70 -0.005976 0.48 108.18 + 58. A(N 6,C 12,H 19) 113.98 0.001988 -0.46 113.52 + 59. A(H 13,C 12,H 18) 104.82 -0.008085 1.40 106.23 + 60. D(O 10,C 1,N 0,C 3) -165.59 -0.000638 -0.32 -165.91 + 61. D(N 2,C 1,N 0,C 3) 19.11 0.002056 -2.39 16.72 + 62. D(O 10,C 1,N 0,H 20) 14.41 0.001639 -1.97 12.44 + 63. D(N 2,C 1,N 0,H 20) -160.89 0.004333 -4.04 -164.93 + 64. D(C 9,N 2,C 1,N 0) -172.57 -0.001686 0.43 -172.13 + 65. D(C 9,N 2,C 1,O 10) 12.11 0.001007 -1.62 10.49 + 66. D(C 5,N 2,C 1,O 10) 165.17 -0.000853 0.46 165.62 + 67. D(C 5,N 2,C 1,N 0) -19.51 -0.003545 2.51 -17.00 + 68. D(O 11,C 3,N 0,H 20) -8.45 -0.001531 2.21 -6.24 + 69. D(O 11,C 3,N 0,C 1) 171.55 0.000746 0.56 172.11 + 70. D(C 4,C 3,N 0,C 1) -9.33 0.000229 1.17 -8.17 + 71. D(C 4,C 3,N 0,H 20) 170.67 -0.002048 2.81 173.48 + 72. D(N 6,C 4,C 3,N 0) -178.57 0.001101 -0.77 -179.34 + 73. D(C 5,C 4,C 3,O 11) -179.42 0.001126 -0.03 -179.45 + 74. D(C 5,C 4,C 3,N 0) 1.52 0.001719 -0.69 0.84 + 75. D(N 6,C 4,C 3,O 11) 0.48 0.000508 -0.12 0.37 + 76. D(N 8,C 5,C 4,N 6) -0.30 -0.000270 0.27 -0.03 + 77. D(N 2,C 5,C 4,N 6) 176.76 0.000160 0.66 177.42 + 78. D(N 2,C 5,C 4,C 3) -3.32 -0.000319 0.59 -2.72 + 79. D(N 8,C 5,N 2,C 9) -18.46 -0.000646 1.18 -17.27 + 80. D(N 8,C 5,N 2,C 1) -171.47 -0.001591 -0.52 -171.99 + 81. D(N 8,C 5,C 4,C 3) 179.62 -0.000749 0.21 179.83 + 82. D(C 4,C 5,N 2,C 9) 165.05 -0.000437 0.63 165.68 + 83. D(C 4,C 5,N 2,C 1) 12.04 -0.001382 -1.08 10.96 + 84. D(C 12,N 6,C 4,C 5) 178.19 0.000437 -0.37 177.82 + 85. D(C 12,N 6,C 4,C 3) -1.72 0.000976 -0.30 -2.02 + 86. D(C 7,N 6,C 4,C 5) 0.37 -0.000029 -0.13 0.24 + 87. D(C 7,N 6,C 4,C 3) -179.54 0.000511 -0.06 -179.60 + 88. D(H 14,C 7,N 6,C 4) 179.96 0.000285 -0.04 179.92 + 89. D(N 8,C 7,N 6,C 12) -178.28 -0.000456 0.21 -178.06 + 90. D(N 8,C 7,N 6,C 4) -0.32 0.000526 -0.08 -0.40 + 91. D(H 14,C 7,N 6,C 12) 2.01 -0.000698 0.25 2.26 + 92. D(C 5,N 8,C 7,H 14) 179.85 -0.000437 0.21 180.06 + 93. D(C 5,N 8,C 7,N 6) 0.13 -0.000713 0.25 0.38 + 94. D(C 7,N 8,C 5,C 4) 0.12 0.000626 -0.33 -0.22 + 95. D(C 7,N 8,C 5,N 2) -176.75 0.000423 -0.78 -177.52 + 96. D(H 17,C 9,N 2,C 1) 69.63 -0.001721 1.06 70.70 + 97. D(H 16,C 9,N 2,C 5) 38.50 0.003491 -1.77 36.73 + 98. D(H 16,C 9,N 2,C 1) -169.52 -0.001513 0.81 -168.71 + 99. D(H 15,C 9,N 2,C 5) 157.40 0.002418 -1.39 156.01 + 100. D(H 15,C 9,N 2,C 1) -50.62 -0.002586 1.19 -49.43 + 101. D(H 19,C 12,N 6,C 4) -69.26 0.006095 -1.66 -70.93 + 102. D(H 18,C 12,N 6,C 7) -138.90 -0.000947 0.20 -138.70 + 103. D(H 18,C 12,N 6,C 4) 43.58 -0.002264 0.57 44.15 + 104. D(H 13,C 12,N 6,C 7) -18.69 -0.000833 0.31 -18.38 + 105. D(H 13,C 12,N 6,C 4) 163.79 -0.002150 0.68 164.47 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.633 %) +Internal coordinates : 0.000 s ( 1.327 %) +B/P matrices and projection : 0.001 s (25.306 %) +Hessian update/contruction : 0.000 s (10.020 %) +Making the step : 0.002 s (42.531 %) +Converting the step to Cartesian: 0.000 s ( 2.898 %) +Storing new data : 0.000 s ( 1.592 %) +Checking convergence : 0.000 s ( 1.143 %) +Final printing : 0.001 s (14.551 %) +Total time : 0.005 s + +Time for energy+gradient : 41.644 s +Time for complete geometry iter : 41.686 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.523753 0.655851 -0.221237 + C 1.684748 -0.753746 -0.223530 + N 0.517007 -1.548614 -0.332900 + C 0.307057 1.356056 0.015437 + C -0.815072 0.451817 0.073565 + C -0.700652 -0.932315 -0.067296 + N -2.163403 0.693278 0.268389 + C -2.778177 -0.537406 0.240582 + N -1.915398 -1.541399 0.033418 + C 0.647562 -2.991083 -0.162147 + O 2.793129 -1.267064 -0.182661 + O 0.281454 2.577783 0.140148 + C -2.807428 1.940138 0.507566 + H -3.899651 1.920659 0.364377 + H -3.855975 -0.686912 0.367778 + H 1.474377 -3.356769 -0.796070 + H -0.296039 -3.470218 -0.475752 + H 0.862436 -3.263934 0.890674 + H -2.416792 2.736052 -0.174552 + H -2.597206 2.362501 1.518439 + H 2.363227 1.214212 -0.381028 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.879475 1.239378 -0.418077 + 1 C 6.0000 0 12.011 3.183713 -1.424374 -0.422411 + 2 N 7.0000 0 14.007 0.977002 -2.926456 -0.629089 + 3 C 6.0000 0 12.011 0.580253 2.562575 0.029171 + 4 C 6.0000 0 12.011 -1.540263 0.853810 0.139018 + 5 C 6.0000 0 12.011 -1.324040 -1.761820 -0.127171 + 6 N 7.0000 0 14.007 -4.088240 1.310106 0.507181 + 7 C 6.0000 0 12.011 -5.249993 -1.015550 0.454634 + 8 N 7.0000 0 14.007 -3.619577 -2.912822 0.063151 + 9 C 6.0000 0 12.011 1.223716 -5.652327 -0.306413 + 10 O 8.0000 0 15.999 5.278248 -2.394405 -0.345178 + 11 O 8.0000 0 15.999 0.531870 4.871303 0.264840 + 12 C 6.0000 0 12.011 -5.305270 3.666330 0.959160 + 13 H 1.0000 0 1.008 -7.369272 3.629520 0.688573 + 14 H 1.0000 0 1.008 -7.286736 -1.298076 0.695000 + 15 H 1.0000 0 1.008 2.786169 -6.343373 -1.504353 + 16 H 1.0000 0 1.008 -0.559433 -6.557762 -0.899042 + 17 H 1.0000 0 1.008 1.629769 -6.167941 1.683130 + 18 H 1.0000 0 1.008 -4.567074 5.170388 -0.329855 + 19 H 1.0000 0 1.008 -4.908009 4.464480 2.869434 + 20 H 1.0000 0 1.008 4.465852 2.294528 -0.720038 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.418763212064 0.00000000 0.00000000 + N 2 1 0 1.416826031567 117.64511694 0.00000000 + C 1 2 3 1.423604959584 125.86858333 16.72060460 + C 4 1 2 1.442289983647 111.30142650 351.86180699 + C 3 2 1 1.390346531313 117.28369072 342.97605443 + N 5 4 1 1.383567115127 130.87906071 180.66044211 + C 7 5 4 1.375973854385 106.04987246 180.40845741 + N 8 7 5 1.339890575624 112.68209196 359.60610082 + C 3 2 1 1.458395654103 118.16896321 187.84027828 + O 2 1 3 1.222158834130 121.34255483 177.34992405 + O 4 1 2 1.228341967103 121.59407616 172.13048628 + C 7 5 4 1.423598157526 128.12526892 357.99696404 + H 13 7 5 1.101741249147 114.27791385 164.46143757 + H 8 7 5 1.095526867121 124.00563453 179.92147983 + H 10 3 2 1.104176914584 109.10991048 310.55572603 + H 10 3 2 1.103767980382 108.63598521 191.27676461 + H 10 3 2 1.108625253970 111.83708812 70.69165030 + H 13 7 5 1.118641752423 111.26873580 44.15505367 + H 13 7 5 1.115548638065 113.49083468 289.09873032 + H 1 2 3 1.020792420624 116.73604164 195.09256965 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.681073919684 0.00000000 0.00000000 + N 2 1 0 2.677413179072 117.64511694 0.00000000 + C 1 2 3 2.690223496505 125.86858333 16.72060460 + C 4 1 2 2.725533074791 111.30142650 351.86180699 + C 3 2 1 2.627374175430 117.28369072 342.97605443 + N 5 4 1 2.614562935490 130.87906071 180.66044211 + C 7 5 4 2.600213752224 106.04987246 180.40845741 + N 8 7 5 2.532026237352 112.68209196 359.60610082 + C 3 2 1 2.755968381156 118.16896321 187.84027828 + O 2 1 3 2.309545488658 121.34255483 177.34992405 + O 4 1 2 2.321229916626 121.59407616 172.13048628 + C 7 5 4 2.690210642479 128.12526892 357.99696404 + H 13 7 5 2.081989231332 114.27791385 164.46143757 + H 8 7 5 2.070245751212 124.00563453 179.92147983 + H 10 3 2 2.086591971962 109.10991048 310.55572603 + H 10 3 2 2.085819198314 108.63598521 191.27676461 + H 10 3 2 2.094998115153 111.83708812 70.69165030 + H 13 7 5 2.113926554049 111.26873580 44.15505367 + H 13 7 5 2.108081415012 113.49083468 289.09873032 + H 1 2 3 1.929018114562 116.73604164 195.09256965 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4599 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11777 + la=0 lb=0: 1345 shell pairs + la=1 lb=0: 1653 shell pairs + la=1 lb=1: 534 shell pairs + la=2 lb=0: 601 shell pairs + la=2 lb=1: 386 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.65 + MB left = 4086.35 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.412093944468 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.242e-04 +Time for diagonalization ... 0.007 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103866 +Total number of batches ... 1634 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4946 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8785532102133402 0.00e+00 3.55e-04 6.07e-03 1.22e-02 0.700 1.8 + 2 -639.8798910102791524 -1.34e-03 3.04e-04 5.27e-03 9.08e-03 0.700 1.6 + ***Turning on AO-DIIS*** + 3 -639.8808512120124306 -9.60e-04 2.20e-04 3.78e-03 6.25e-03 0.700 1.7 + 4 -639.8815106606364225 -6.59e-04 5.40e-04 1.13e-02 4.37e-03 0.000 1.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8830493376060531 -1.54e-03 3.83e-05 1.19e-03 1.05e-03 1.8 + *** Restarting incremental Fock matrix formation *** + 6 -639.8830507420814229 -1.40e-06 7.27e-05 2.64e-03 3.40e-04 2.0 + 7 -639.8830301313009841 2.06e-05 5.68e-05 1.99e-03 1.08e-03 1.4 + 8 -639.8830533818088497 -2.33e-05 2.39e-05 6.39e-04 9.90e-05 1.5 + 9 -639.8830518998436219 1.48e-06 1.65e-05 4.86e-04 2.23e-04 1.6 + 10 -639.8830538389499907 -1.94e-06 9.76e-06 2.71e-04 4.97e-05 1.5 + 11 -639.8830535391296053 3.00e-07 6.77e-06 1.85e-04 1.01e-04 1.5 + 12 -639.8830538962768060 -3.57e-07 2.39e-06 7.25e-05 1.13e-05 1.4 + 13 -639.8830538764891571 1.98e-08 1.60e-06 4.92e-05 2.43e-05 1.3 + 14 -639.8830539050788957 -2.86e-08 7.41e-07 2.00e-05 3.78e-06 1.2 + 15 -639.8830539017085357 3.37e-09 4.91e-07 1.24e-05 7.02e-06 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88305390283358 Eh -17412.10311 eV + +Components: +Nuclear Repulsion : 805.41209394446810 Eh 21916.37728 eV +Electronic Energy : -1445.29514784730168 Eh -39328.48039 eV +One Electron Energy: -2468.77128716510015 Eh -67178.68202 eV +Two Electron Energy: 1023.47613931779847 Eh 27850.20163 eV + +Virial components: +Potential Energy : -1273.67295165381938 Eh -34658.40301 eV +Kinetic Energy : 633.78989775098592 Eh 17246.29990 eV +Virial Ratio : 2.00961384233714 + +DFT components: +N(Alpha) : 47.000017406273 electrons +N(Beta) : 47.000017406273 electrons +N(Total) : 94.000034812545 electrons +E(X) : -81.770025613505 Eh +E(C) : -3.206455006892 Eh +E(XC) : -84.976480620397 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.3704e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2355e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.9116e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0490e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.0160e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.8391e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 24 sec +Finished LeanSCF after 24.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025469802 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.908523704626 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) +XC gradient ... done ( 8.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000348665 0.000232554 -0.000040783 + 2 C : 0.000411654 -0.000076736 -0.000040312 + 3 N : 0.000211783 -0.000337326 -0.000097256 + 4 C : 0.000258715 0.000410830 -0.000011270 + 5 C : -0.000229568 0.000072119 0.000014308 + 6 C : -0.000402842 -0.000105258 0.000021994 + 7 N : -0.000350208 0.000020807 0.000038741 + 8 C : -0.000146485 -0.000105233 0.000002020 + 9 N : -0.000408952 -0.000298029 -0.000004982 + 10 C : 0.000122350 -0.000528748 -0.000011572 + 11 O : 0.000443307 -0.000094174 -0.000018598 + 12 O : 0.000234908 0.000475231 0.000005170 + 13 C : -0.000393378 0.000373498 0.000092878 + 14 H : -0.000079741 0.000075069 0.000011376 + 15 H : -0.000097858 -0.000056376 0.000006903 + 16 H : 0.000033369 -0.000094648 -0.000017659 + 17 H : 0.000015195 -0.000127172 -0.000017918 + 18 H : 0.000036960 -0.000125730 0.000035944 + 19 H : -0.000083078 0.000096604 -0.000000728 + 20 H : -0.000087991 0.000088759 0.000058399 + 21 H : 0.000163195 0.000103961 -0.000026655 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0016222323 +RMS gradient ... 0.0002043821 +MAX gradient ... 0.0005287478 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.026152000 0.017184849 -0.000509967 + 2 C : -0.009804953 0.001720692 0.007266653 + 3 N : 0.003079431 -0.013109881 -0.015049423 + 4 C : -0.007648555 -0.006167142 0.002226798 + 5 C : -0.004595048 0.000872649 -0.000616835 + 6 C : 0.003792330 0.002323813 0.005651889 + 7 N : 0.010938979 0.018591033 -0.000043670 + 8 C : -0.015966452 0.003881627 0.002560250 + 9 N : 0.000356877 -0.001307161 -0.000360537 + 10 C : -0.001789750 0.001332019 0.005611296 + 11 O : -0.002411031 -0.000262617 0.001401872 + 12 O : 0.000393741 -0.003723072 0.001044728 + 13 C : -0.003984329 -0.038539128 -0.001157700 + 14 H : 0.002077166 0.009047908 0.000254150 + 15 H : 0.001779337 -0.004073923 -0.000556332 + 16 H : -0.001154912 -0.000734663 -0.000658552 + 17 H : 0.001468890 -0.001527650 -0.000611961 + 18 H : -0.000340494 -0.000411894 -0.001047120 + 19 H : -0.000041646 0.007658776 -0.000549131 + 20 H : 0.000394619 0.006779172 -0.000104642 + 21 H : -0.002696198 0.000464594 -0.004751765 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000705380 -0.0000108259 -0.0000543644 + +Norm of the Cartesian gradient ... 0.0653486348 +RMS gradient ... 0.0082331541 +MAX gradient ... 0.0385391283 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.509 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.413 sec ( 3.6%) +RI-J Coulomb gradient .... 2.122 sec ( 18.4%) +XC gradient .... 8.943 sec ( 77.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.908523705 Eh +Current gradient norm .... 0.065348635 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.945650178 +Lowest eigenvalues of augmented Hessian: + -0.008590397 0.014120131 0.016775558 0.016873436 0.017233433 +Length of the computed step .... 0.343875261 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013120 + iter: 5 x= -0.007294 g= 18.435986 f(x)= 0.114509 + iter: 10 x= -0.013752 g= 4.244299 f(x)= 0.000000 +The output lambda is .... -0.013752 (11 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0292770022 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0339964524 RMS(Int)= 0.0292711979 + Iter 5: RMS(Cart)= 0.0000000066 RMS(Int)= 0.0000000061 +done +Storing new coordinates .... done +The predicted energy change is .... -0.004648365 +Previously predicted energy change .... -0.017151246 +Actually observed energy change .... -0.020809767 +Ratio of predicted to observed change .... 1.213309364 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0208097674 0.0000050000 NO + RMS gradient 0.0039282342 0.0001000000 NO + MAX gradient 0.0145502244 0.0003000000 NO + RMS step 0.0292770022 0.0020000000 NO + MAX step 0.1068182699 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0192 Max(Angles) 3.41 + Max(Dihed) 6.12 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4188 0.008526 -0.0154 1.4033 + 2. B(N 2,C 1) 1.4168 0.007073 -0.0132 1.4036 + 3. B(C 3,N 0) 1.4236 0.006086 -0.0106 1.4130 + 4. B(C 4,C 3) 1.4423 0.001494 -0.0028 1.4395 + 5. B(C 5,C 4) 1.3960 0.000594 -0.0008 1.3952 + 6. B(C 5,N 2) 1.3903 0.003729 -0.0073 1.3831 + 7. B(N 6,C 4) 1.3836 0.000686 -0.0029 1.3807 + 8. B(C 7,N 6) 1.3760 0.005820 -0.0087 1.3673 + 9. B(N 8,C 7) 1.3399 0.004026 -0.0065 1.3334 + 10. B(N 8,C 5) 1.3626 0.003561 -0.0069 1.3558 + 11. B(C 9,N 2) 1.4584 0.001549 -0.0040 1.4544 + 12. B(O 10,C 1) 1.2222 -0.002029 0.0013 1.2235 + 13. B(O 11,C 3) 1.2283 -0.003605 0.0031 1.2315 + 14. B(C 12,N 6) 1.4236 -0.012744 0.0192 1.4428 + 15. B(H 13,C 12) 1.1017 -0.002252 0.0058 1.1076 + 16. B(H 14,C 7) 1.0955 -0.001259 0.0026 1.0982 + 17. B(H 15,C 9) 1.1042 -0.000243 0.0008 1.1050 + 18. B(H 16,C 9) 1.1038 -0.000419 0.0012 1.1050 + 19. B(H 17,C 9) 1.1086 -0.000960 0.0026 1.1112 + 20. B(H 18,C 12) 1.1186 0.005769 -0.0184 1.1003 + 21. B(H 19,C 12) 1.1155 0.002547 -0.0068 1.1088 + 22. B(H 20,N 0) 1.0208 -0.001219 0.0016 1.0224 + 23. A(C 1,N 0,C 3) 125.87 -0.014550 3.41 129.28 + 24. A(C 3,N 0,H 20) 117.38 0.005928 -1.37 116.00 + 25. A(C 1,N 0,H 20) 116.74 0.008654 -2.05 114.69 + 26. A(N 0,C 1,N 2) 117.65 0.009519 -2.06 115.58 + 27. A(N 0,C 1,O 10) 121.34 -0.003391 0.82 122.16 + 28. A(N 2,C 1,O 10) 120.96 -0.006173 1.32 122.27 + 29. A(C 1,N 2,C 9) 118.17 0.004249 -0.28 117.88 + 30. A(C 5,N 2,C 9) 119.63 -0.000505 0.73 120.37 + 31. A(C 1,N 2,C 5) 117.28 -0.004789 1.69 118.97 + 32. A(N 0,C 3,C 4) 111.30 0.008191 -1.65 109.65 + 33. A(C 4,C 3,O 11) 127.10 -0.003949 0.77 127.87 + 34. A(N 0,C 3,O 11) 121.59 -0.004242 0.88 122.48 + 35. A(C 3,C 4,N 6) 130.88 -0.001197 0.15 131.03 + 36. A(C 3,C 4,C 5) 123.63 0.000202 -0.02 123.61 + 37. A(C 5,C 4,N 6) 105.49 0.000995 -0.14 105.35 + 38. A(N 2,C 5,C 4) 122.04 0.000915 -0.23 121.82 + 39. A(C 4,C 5,N 8) 111.26 -0.001382 0.43 111.70 + 40. A(N 2,C 5,N 8) 126.64 0.000464 -0.18 126.46 + 41. A(C 7,N 6,C 12) 125.78 -0.006989 1.50 127.28 + 42. A(C 4,N 6,C 12) 128.13 0.004688 -0.92 127.21 + 43. A(C 4,N 6,C 7) 106.05 0.002325 -0.59 105.46 + 44. A(N 6,C 7,N 8) 112.68 -0.004976 1.12 113.80 + 45. A(N 8,C 7,H 14) 123.31 -0.001964 0.49 123.80 + 46. A(N 6,C 7,H 14) 124.01 0.006940 -1.61 122.39 + 47. A(C 5,N 8,C 7) 104.51 0.003039 -0.83 103.68 + 48. A(H 16,C 9,H 17) 109.19 -0.001423 0.27 109.46 + 49. A(H 15,C 9,H 17) 108.58 0.000273 -0.14 108.44 + 50. A(N 2,C 9,H 17) 111.84 0.000801 -0.31 111.52 + 51. A(H 15,C 9,H 16) 109.47 -0.002162 0.82 110.29 + 52. A(N 2,C 9,H 16) 108.64 0.001943 -0.51 108.12 + 53. A(N 2,C 9,H 15) 109.11 0.000484 -0.09 109.02 + 54. A(N 6,C 12,H 18) 111.27 0.002056 -0.28 110.99 + 55. A(N 6,C 12,H 13) 114.28 0.011180 -3.06 111.21 + 56. A(H 18,C 12,H 19) 102.55 -0.007738 2.81 105.37 + 57. A(H 13,C 12,H 19) 108.14 -0.004930 0.68 108.82 + 58. A(N 6,C 12,H 19) 113.49 0.003951 -1.12 112.37 + 59. A(H 13,C 12,H 18) 106.23 -0.007307 2.03 108.26 + 60. D(O 10,C 1,N 0,C 3) -165.93 0.000499 -2.47 -168.40 + 61. D(N 2,C 1,N 0,C 3) 16.72 0.001739 -3.72 13.00 + 62. D(O 10,C 1,N 0,H 20) 12.44 0.002026 -4.87 7.58 + 63. D(N 2,C 1,N 0,H 20) -164.91 0.003266 -6.12 -171.03 + 64. D(C 9,N 2,C 1,N 0) -172.16 -0.000182 -0.73 -172.89 + 65. D(C 9,N 2,C 1,O 10) 10.48 0.000978 -1.96 8.52 + 66. D(C 5,N 2,C 1,O 10) 165.62 -0.001663 2.92 168.54 + 67. D(C 5,N 2,C 1,N 0) -17.02 -0.002823 4.15 -12.87 + 68. D(O 11,C 3,N 0,H 20) -6.23 -0.001659 3.98 -2.25 + 69. D(O 11,C 3,N 0,C 1) 172.13 -0.000087 1.58 173.71 + 70. D(C 4,C 3,N 0,C 1) -8.14 -0.000177 1.50 -6.63 + 71. D(C 4,C 3,N 0,H 20) 173.50 -0.001750 3.91 177.41 + 72. D(N 6,C 4,C 3,N 0) -179.34 0.000448 -0.31 -179.65 + 73. D(C 5,C 4,C 3,O 11) -179.43 0.000712 -0.48 -179.91 + 74. D(C 5,C 4,C 3,N 0) 0.86 0.000807 -0.40 0.46 + 75. D(N 6,C 4,C 3,O 11) 0.37 0.000353 -0.40 -0.02 + 76. D(N 8,C 5,C 4,N 6) -0.02 -0.000024 0.09 0.07 + 77. D(N 2,C 5,C 4,N 6) 177.44 -0.000100 0.72 178.16 + 78. D(N 2,C 5,C 4,C 3) -2.72 -0.000385 0.79 -1.92 + 79. D(N 8,C 5,N 2,C 9) -17.27 -0.001447 3.11 -14.16 + 80. D(N 8,C 5,N 2,C 1) -172.03 0.000032 -1.51 -173.54 + 81. D(N 8,C 5,C 4,C 3) 179.82 -0.000310 0.16 179.98 + 82. D(C 4,C 5,N 2,C 9) 165.68 -0.001314 2.35 168.02 + 83. D(C 4,C 5,N 2,C 1) 10.92 0.000165 -2.27 8.65 + 84. D(C 12,N 6,C 4,C 5) 177.83 0.000270 -0.27 177.56 + 85. D(C 12,N 6,C 4,C 3) -2.00 0.000581 -0.35 -2.35 + 86. D(C 7,N 6,C 4,C 5) 0.24 -0.000142 -0.08 0.16 + 87. D(C 7,N 6,C 4,C 3) -179.59 0.000169 -0.16 -179.75 + 88. D(H 14,C 7,N 6,C 4) 179.92 0.000240 -0.02 179.90 + 89. D(N 8,C 7,N 6,C 12) -178.06 -0.000458 0.29 -177.77 + 90. D(N 8,C 7,N 6,C 4) -0.39 0.000298 0.04 -0.36 + 91. D(H 14,C 7,N 6,C 12) 2.26 -0.000516 0.23 2.49 + 92. D(C 5,N 8,C 7,H 14) -179.94 -0.000214 0.06 -179.88 + 93. D(C 5,N 8,C 7,N 6) 0.37 -0.000305 0.02 0.39 + 94. D(C 7,N 8,C 5,C 4) -0.21 0.000181 -0.06 -0.27 + 95. D(C 7,N 8,C 5,N 2) -177.52 0.000251 -0.74 -178.26 + 96. D(H 17,C 9,N 2,C 1) 70.69 -0.001029 2.01 72.70 + 97. D(H 16,C 9,N 2,C 5) 36.74 0.002745 -3.51 33.23 + 98. D(H 16,C 9,N 2,C 1) -168.72 -0.001009 1.79 -166.93 + 99. D(H 15,C 9,N 2,C 5) 156.02 0.001555 -2.87 153.15 + 100. D(H 15,C 9,N 2,C 1) -49.44 -0.002199 2.44 -47.00 + 101. D(H 19,C 12,N 6,C 4) -70.90 0.004421 -2.12 -73.02 + 102. D(H 18,C 12,N 6,C 7) -138.70 -0.000701 0.27 -138.43 + 103. D(H 18,C 12,N 6,C 4) 44.16 -0.001474 0.55 44.70 + 104. D(H 13,C 12,N 6,C 7) -18.40 -0.000737 0.50 -17.90 + 105. D(H 13,C 12,N 6,C 4) 164.46 -0.001510 0.78 165.24 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.413 %) +Internal coordinates : 0.000 s ( 0.520 %) +B/P matrices and projection : 0.003 s (51.522 %) +Hessian update/contruction : 0.000 s ( 6.119 %) +Making the step : 0.002 s (27.520 %) +Converting the step to Cartesian: 0.000 s ( 2.004 %) +Storing new data : 0.000 s ( 1.346 %) +Checking convergence : 0.000 s ( 0.903 %) +Final printing : 0.001 s ( 9.653 %) +Total time : 0.007 s + +Time for energy+gradient : 37.736 s +Time for complete geometry iter : 37.770 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.488661 0.624987 -0.210169 + C 1.684185 -0.764609 -0.233593 + N 0.515067 -1.539142 -0.293209 + C 0.300365 1.357478 0.009354 + C -0.819061 0.454916 0.074865 + C -0.702670 -0.929337 -0.052369 + N -2.165834 0.692606 0.264371 + C -2.759795 -0.538834 0.242903 + N -1.906416 -1.544885 0.048373 + C 0.650131 -2.981384 -0.162896 + O 2.800451 -1.265479 -0.230660 + O 0.289499 2.584474 0.113529 + C -2.802702 1.966075 0.497574 + H -3.898375 1.896814 0.351125 + H -3.842238 -0.672139 0.371304 + H 1.467635 -3.327610 -0.820838 + H -0.306693 -3.444657 -0.464341 + H 0.890667 -3.275559 0.881293 + H -2.411534 2.733311 -0.187216 + H -2.604942 2.354209 1.517193 + H 2.342559 1.177651 -0.313392 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.813162 1.181055 -0.397162 + 1 C 6.0000 0 12.011 3.182649 -1.444902 -0.441426 + 2 N 7.0000 0 14.007 0.973336 -2.908557 -0.554084 + 3 C 6.0000 0 12.011 0.567607 2.565262 0.017676 + 4 C 6.0000 0 12.011 -1.547800 0.859667 0.141474 + 5 C 6.0000 0 12.011 -1.327853 -1.756193 -0.098962 + 6 N 7.0000 0 14.007 -4.092833 1.308835 0.499588 + 7 C 6.0000 0 12.011 -5.215257 -1.018249 0.459021 + 8 N 7.0000 0 14.007 -3.602605 -2.919410 0.091412 + 9 C 6.0000 0 12.011 1.228569 -5.633999 -0.307829 + 10 O 8.0000 0 15.999 5.292086 -2.391408 -0.435885 + 11 O 8.0000 0 15.999 0.547073 4.883949 0.214538 + 12 C 6.0000 0 12.011 -5.296338 3.715343 0.940278 + 13 H 1.0000 0 1.008 -7.366862 3.584459 0.663531 + 14 H 1.0000 0 1.008 -7.260778 -1.270159 0.701663 + 15 H 1.0000 0 1.008 2.773427 -6.288272 -1.551159 + 16 H 1.0000 0 1.008 -0.579566 -6.509459 -0.877477 + 17 H 1.0000 0 1.008 1.683116 -6.189909 1.665402 + 18 H 1.0000 0 1.008 -4.557140 5.165209 -0.353787 + 19 H 1.0000 0 1.008 -4.922627 4.448811 2.867079 + 20 H 1.0000 0 1.008 4.426794 2.225437 -0.592224 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.403480579233 0.00000000 0.00000000 + N 2 1 0 1.403670754642 115.53146565 0.00000000 + C 1 2 3 1.413075320079 129.27065159 13.02158527 + C 4 1 2 1.439452411132 109.63423155 353.45958168 + C 3 2 1 1.383021984790 118.85978470 347.04474681 + N 5 4 1 1.380654623019 131.06320667 180.36595821 + C 7 5 4 1.367368051818 105.45757363 180.28835874 + N 8 7 5 1.333505044692 113.81277751 359.66535986 + C 3 2 1 1.454401723534 117.77655545 187.00587515 + O 2 1 3 1.223490376330 122.16723184 178.52282067 + O 4 1 2 1.231458493710 122.48305276 173.79150676 + C 7 5 4 1.442812160769 127.20807234 357.70749856 + H 13 7 5 1.107585406391 111.10604930 165.18088487 + H 8 7 5 1.098152834340 122.38840466 179.90307893 + H 10 3 2 1.105021763642 109.02952272 312.95540485 + H 10 3 2 1.104990076323 108.11315389 193.03386736 + H 10 3 2 1.111182583120 111.52003395 72.67746030 + H 13 7 5 1.100272698649 110.97411230 44.69740240 + H 13 7 5 1.108774522749 112.26410558 287.09017705 + H 1 2 3 1.022365999726 114.65685729 189.06210780 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.652193929028 0.00000000 0.00000000 + N 2 1 0 2.652553308467 115.53146565 0.00000000 + C 1 2 3 2.670325361553 129.27065159 13.02158527 + C 4 1 2 2.720170839853 109.63423155 353.45958168 + C 3 2 1 2.613532788445 118.85978470 347.04474681 + N 5 4 1 2.609059123039 131.06320667 180.36595821 + C 7 5 4 2.583951142210 105.45757363 180.28835874 + N 8 7 5 2.519959332671 113.81277751 359.66535986 + C 3 2 1 2.748420946183 117.77655545 187.00587515 + O 2 1 3 2.312061738752 122.16723184 178.52282067 + O 4 1 2 2.327119298403 122.48305276 173.79150676 + C 7 5 4 2.726519846545 127.20807234 357.70749856 + H 13 7 5 2.093033088007 111.10604930 165.18088487 + H 8 7 5 2.075208110092 122.38840466 179.90307893 + H 10 3 2 2.088188505306 109.02952272 312.95540485 + H 10 3 2 2.088128624952 108.11315389 193.03386736 + H 10 3 2 2.099830766880 111.52003395 72.67746030 + H 13 7 5 2.079214073078 110.97411230 44.69740240 + H 13 7 5 2.095280192265 112.26410558 287.09017705 + H 1 2 3 1.931991748114 114.65685729 189.06210780 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4603 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11801 + la=0 lb=0: 1346 shell pairs + la=1 lb=0: 1654 shell pairs + la=1 lb=1: 536 shell pairs + la=2 lb=0: 600 shell pairs + la=2 lb=1: 387 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.66 + MB left = 4086.34 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 807.428995443113 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.090e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103834 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4944 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8843769630600491 0.00e+00 2.35e-04 5.58e-03 2.26e-02 0.700 2.0 + 2 -639.8854576670312326 -1.08e-03 2.10e-04 5.03e-03 1.75e-02 0.700 1.7 + ***Turning on AO-DIIS*** + 3 -639.8862741928353444 -8.17e-04 1.58e-04 3.78e-03 1.27e-02 0.700 1.7 + 4 -639.8868460626224532 -5.72e-04 3.83e-04 9.07e-03 9.01e-03 0.000 1.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8881835263766789 -1.34e-03 2.10e-05 5.94e-04 3.62e-04 1.6 + *** Restarting incremental Fock matrix formation *** + 6 -639.8881839845055310 -4.58e-07 3.58e-05 1.20e-03 2.03e-04 1.7 + 7 -639.8881784813950162 5.50e-06 2.72e-05 8.48e-04 5.87e-04 1.5 + 8 -639.8881848666933365 -6.39e-06 1.31e-05 3.66e-04 6.73e-05 1.6 + 9 -639.8881843642216154 5.02e-07 9.63e-06 3.18e-04 1.29e-04 1.5 + 10 -639.8881849787960618 -6.15e-07 5.30e-06 1.52e-04 2.35e-05 1.5 + 11 -639.8881849108743154 6.79e-08 3.56e-06 9.87e-05 3.66e-05 1.5 + 12 -639.8881849953538676 -8.45e-08 1.69e-06 5.34e-05 7.94e-06 1.4 + 13 -639.8881849843080545 1.10e-08 1.14e-06 3.56e-05 1.68e-05 1.2 + 14 -639.8881849946587863 -1.04e-08 4.05e-07 1.42e-05 1.84e-06 1.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88818499886884 Eh -17412.24274 eV + +Components: +Nuclear Repulsion : 807.42899544311263 Eh 21971.25996 eV +Electronic Energy : -1447.31718044198146 Eh -39383.50270 eV +One Electron Energy: -2472.72862976494389 Eh -67286.36679 eV +Two Electron Energy: 1025.41144932296243 Eh 27902.86409 eV + +Virial components: +Potential Energy : -1273.80954984094251 Eh -34662.12004 eV +Kinetic Energy : 633.92136484207367 Eh 17249.87730 eV +Virial Ratio : 2.00941255570126 + +DFT components: +N(Alpha) : 47.000023388304 electrons +N(Beta) : 47.000023388304 electrons +N(Total) : 94.000046776607 electrons +E(X) : -81.802123519600 Eh +E(C) : -3.209298246675 Eh +E(XC) : -85.011421766275 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.0351e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4221e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.0540e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.6235e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8431e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.4897e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 23 sec +Finished LeanSCF after 23.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025531166 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.913716164374 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) +XC gradient ... done ( 8.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000336699 0.000226756 -0.000043638 + 2 C : 0.000401113 -0.000082705 -0.000042319 + 3 N : 0.000211910 -0.000327886 -0.000085080 + 4 C : 0.000254715 0.000408306 -0.000012850 + 5 C : -0.000322548 0.000009934 0.000022312 + 6 C : -0.000643710 -0.000023346 0.000063402 + 7 N : -0.000324503 -0.000012221 0.000032337 + 8 C : 0.000173762 -0.000095658 -0.000037265 + 9 N : -0.000407016 -0.000297654 -0.000000162 + 10 C : 0.000120270 -0.000523953 -0.000013032 + 11 O : 0.000442518 -0.000092117 -0.000028081 + 12 O : 0.000237670 0.000476070 -0.000000869 + 13 C : -0.000396344 0.000368823 0.000091655 + 14 H : -0.000078473 0.000076041 0.000011025 + 15 H : -0.000089017 -0.000055357 0.000005878 + 16 H : 0.000034743 -0.000094898 -0.000018515 + 17 H : 0.000014716 -0.000128000 -0.000017520 + 18 H : 0.000036810 -0.000125709 0.000035435 + 19 H : -0.000081539 0.000099995 -0.000003186 + 20 H : -0.000087944 0.000090701 0.000059097 + 21 H : 0.000166169 0.000102876 -0.000018625 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0016956403 +RMS gradient ... 0.0002136306 +MAX gradient ... 0.0006437105 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.004617376 0.000418532 0.000612936 + 2 C : -0.003929665 0.001861367 0.003715896 + 3 N : -0.000021039 -0.001684246 -0.010359770 + 4 C : -0.000792623 -0.004754880 0.001044257 + 5 C : -0.003135461 -0.002307202 -0.000777124 + 6 C : -0.003919057 0.000213187 0.004710897 + 7 N : 0.006348731 0.005959697 -0.000525066 + 8 C : 0.003568779 0.002016785 -0.000131175 + 9 N : 0.001264049 0.000790596 -0.000408582 + 10 C : 0.000200298 0.003313241 0.004008070 + 11 O : -0.000785739 -0.000415248 0.001528399 + 12 O : -0.000916497 0.001242630 0.001015234 + 13 C : 0.003704173 -0.010353447 -0.002682517 + 14 H : -0.001423149 0.003945596 -0.000249083 + 15 H : 0.000366806 -0.002173554 -0.000168179 + 16 H : -0.000216649 -0.000251250 -0.000667625 + 17 H : -0.000053445 -0.000164892 -0.000867486 + 18 H : 0.000234691 -0.000272828 0.000475574 + 19 H : -0.003045134 -0.000384989 0.004404254 + 20 H : -0.000487690 0.003090587 -0.001733871 + 21 H : -0.001578755 -0.000089681 -0.002945041 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000828456 0.0000133395 -0.0001676387 + +Norm of the Cartesian gradient ... 0.0240104027 +RMS gradient ... 0.0030250264 +MAX gradient ... 0.0103597701 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.524 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.424 sec ( 3.7%) +RI-J Coulomb gradient .... 2.132 sec ( 18.5%) +XC gradient .... 8.934 sec ( 77.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.913716164 Eh +Current gradient norm .... 0.024010403 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.955888179 +Lowest eigenvalues of augmented Hessian: + -0.002578231 0.014120112 0.016547510 0.016823830 0.016940638 +Length of the computed step .... 0.307285744 +The final length of the internal step .... 0.307285744 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0299880180 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0362269484 RMS(Int)= 0.8623896404 + Iter 5: RMS(Cart)= 0.0000000072 RMS(Int)= 0.0000000059 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001410839 +Previously predicted energy change .... -0.004648365 +Actually observed energy change .... -0.005192460 +Ratio of predicted to observed change .... 1.117050757 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0051924597 0.0000050000 NO + RMS gradient 0.0016505568 0.0001000000 NO + MAX gradient 0.0050544043 0.0003000000 NO + RMS step 0.0299880180 0.0020000000 NO + MAX step 0.1132332491 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0089 Max(Angles) 1.96 + Max(Dihed) 6.49 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4035 -0.001771 -0.0010 1.4025 + 2. B(N 2,C 1) 1.4037 -0.001492 -0.0017 1.4020 + 3. B(C 3,N 0) 1.4131 -0.000436 -0.0016 1.4115 + 4. B(C 4,C 3) 1.4395 -0.002225 0.0021 1.4415 + 5. B(C 5,C 4) 1.3950 -0.002103 0.0017 1.3966 + 6. B(C 5,N 2) 1.3830 -0.001491 -0.0014 1.3817 + 7. B(N 6,C 4) 1.3807 -0.005054 0.0042 1.3849 + 8. B(C 7,N 6) 1.3674 -0.000022 -0.0022 1.3652 + 9. B(N 8,C 7) 1.3335 -0.002350 0.0003 1.3338 + 10. B(N 8,C 5) 1.3557 -0.004709 0.0028 1.3586 + 11. B(C 9,N 2) 1.4544 -0.002326 0.0020 1.4564 + 12. B(O 10,C 1) 1.2235 -0.000543 0.0005 1.2239 + 13. B(O 11,C 3) 1.2315 0.001333 0.0000 1.2315 + 14. B(C 12,N 6) 1.4428 -0.002760 0.0089 1.4517 + 15. B(H 13,C 12) 1.1076 0.001195 0.0004 1.1080 + 16. B(H 14,C 7) 1.0982 -0.000117 0.0007 1.0988 + 17. B(H 15,C 9) 1.1050 0.000317 -0.0001 1.1049 + 18. B(H 16,C 9) 1.1050 0.000351 -0.0001 1.1049 + 19. B(H 17,C 9) 1.1112 0.000569 -0.0001 1.1111 + 20. B(H 18,C 12) 1.1003 -0.004094 0.0041 1.1044 + 21. B(H 19,C 12) 1.1088 -0.000600 -0.0008 1.1080 + 22. B(H 20,N 0) 1.0224 -0.001069 0.0013 1.0237 + 23. A(C 1,N 0,C 3) 129.27 -0.002977 1.58 130.85 + 24. A(C 3,N 0,H 20) 115.97 0.001007 -0.63 115.33 + 25. A(C 1,N 0,H 20) 114.66 0.001994 -0.99 113.66 + 26. A(N 0,C 1,N 2) 115.53 0.001804 -0.76 114.77 + 27. A(N 0,C 1,O 10) 122.17 -0.000144 0.23 122.40 + 28. A(N 2,C 1,O 10) 122.28 -0.001666 0.56 122.85 + 29. A(C 1,N 2,C 9) 117.78 -0.000210 0.64 118.41 + 30. A(C 5,N 2,C 9) 120.23 -0.000314 0.86 121.08 + 31. A(C 1,N 2,C 5) 118.86 -0.000178 1.02 119.88 + 32. A(N 0,C 3,C 4) 109.63 0.001323 -0.52 109.11 + 33. A(C 4,C 3,O 11) 127.88 -0.001846 0.43 128.31 + 34. A(N 0,C 3,O 11) 122.48 0.000522 0.10 122.58 + 35. A(C 3,C 4,N 6) 131.06 -0.001463 0.26 131.33 + 36. A(C 3,C 4,C 5) 123.58 0.000622 -0.08 123.51 + 37. A(C 5,C 4,N 6) 105.35 0.000841 -0.18 105.17 + 38. A(N 2,C 5,C 4) 121.80 -0.000888 0.01 121.81 + 39. A(C 4,C 5,N 8) 111.70 0.001463 -0.02 111.68 + 40. A(N 2,C 5,N 8) 126.48 -0.000580 0.03 126.51 + 41. A(C 7,N 6,C 12) 127.28 -0.001408 0.67 127.95 + 42. A(C 4,N 6,C 12) 127.21 0.003473 -0.80 126.41 + 43. A(C 4,N 6,C 7) 105.46 -0.002057 0.12 105.58 + 44. A(N 6,C 7,N 8) 113.81 0.001725 0.06 113.88 + 45. A(N 8,C 7,H 14) 123.80 -0.003154 0.68 124.48 + 46. A(N 6,C 7,H 14) 122.39 0.001430 -0.74 121.65 + 47. A(C 5,N 8,C 7) 103.68 -0.001971 0.02 103.70 + 48. A(H 16,C 9,H 17) 109.44 -0.000024 0.00 109.44 + 49. A(H 15,C 9,H 17) 108.45 0.000390 -0.18 108.27 + 50. A(N 2,C 9,H 17) 111.52 0.000468 -0.25 111.27 + 51. A(H 15,C 9,H 16) 110.29 -0.000569 0.50 110.79 + 52. A(N 2,C 9,H 16) 108.11 -0.000353 -0.04 108.07 + 53. A(N 2,C 9,H 15) 109.03 0.000074 -0.02 109.01 + 54. A(N 6,C 12,H 18) 110.97 0.002648 -0.57 110.41 + 55. A(N 6,C 12,H 13) 111.11 0.004667 -1.84 109.26 + 56. A(H 18,C 12,H 19) 105.36 -0.004492 1.96 107.31 + 57. A(H 13,C 12,H 19) 108.66 -0.002556 0.49 109.15 + 58. A(N 6,C 12,H 19) 112.26 0.002832 -0.94 111.32 + 59. A(H 13,C 12,H 18) 108.24 -0.003895 1.41 109.65 + 60. D(O 10,C 1,N 0,C 3) -168.46 0.000992 -3.89 -172.35 + 61. D(N 2,C 1,N 0,C 3) 13.02 0.001291 -4.60 8.42 + 62. D(O 10,C 1,N 0,H 20) 7.58 0.001508 -5.78 1.81 + 63. D(N 2,C 1,N 0,H 20) -170.94 0.001807 -6.49 -177.43 + 64. D(C 9,N 2,C 1,N 0) -172.99 0.000553 -1.49 -174.49 + 65. D(C 9,N 2,C 1,O 10) 8.48 0.000827 -2.19 6.29 + 66. D(C 5,N 2,C 1,O 10) 168.52 -0.001388 3.92 172.45 + 67. D(C 5,N 2,C 1,N 0) -12.96 -0.001663 4.62 -8.33 + 68. D(O 11,C 3,N 0,H 20) -2.21 -0.001004 3.79 1.58 + 69. D(O 11,C 3,N 0,C 1) 173.79 -0.000453 1.88 175.67 + 70. D(C 4,C 3,N 0,C 1) -6.54 -0.000521 2.26 -4.28 + 71. D(C 4,C 3,N 0,H 20) 177.46 -0.001072 4.17 181.63 + 72. D(N 6,C 4,C 3,N 0) -179.63 0.000027 -0.23 -179.86 + 73. D(C 5,C 4,C 3,O 11) -179.83 0.000117 -0.05 -179.88 + 74. D(C 5,C 4,C 3,N 0) 0.52 0.000179 -0.45 0.07 + 75. D(N 6,C 4,C 3,O 11) 0.01 -0.000035 0.18 0.19 + 76. D(N 8,C 5,C 4,N 6) 0.06 -0.000000 0.07 0.13 + 77. D(N 2,C 5,C 4,N 6) 178.20 -0.000152 0.59 178.79 + 78. D(N 2,C 5,C 4,C 3) -1.92 -0.000273 0.77 -1.16 + 79. D(N 8,C 5,N 2,C 9) -14.14 -0.001527 4.04 -10.10 + 80. D(N 8,C 5,N 2,C 1) -173.68 0.000722 -2.09 -175.77 + 81. D(N 8,C 5,C 4,C 3) 179.94 -0.000122 0.25 180.18 + 82. D(C 4,C 5,N 2,C 9) 168.01 -0.001390 3.43 171.44 + 83. D(C 4,C 5,N 2,C 1) 8.47 0.000859 -2.70 5.77 + 84. D(C 12,N 6,C 4,C 5) 177.57 0.000066 -0.08 177.49 + 85. D(C 12,N 6,C 4,C 3) -2.29 0.000197 -0.27 -2.57 + 86. D(C 7,N 6,C 4,C 5) 0.15 -0.000027 -0.12 0.03 + 87. D(C 7,N 6,C 4,C 3) -179.71 0.000103 -0.32 -180.03 + 88. D(H 14,C 7,N 6,C 4) 179.90 0.000057 0.10 180.00 + 89. D(N 8,C 7,N 6,C 12) -177.75 -0.000218 0.15 -177.60 + 90. D(N 8,C 7,N 6,C 4) -0.33 0.000042 0.14 -0.20 + 91. D(H 14,C 7,N 6,C 12) 2.49 -0.000204 0.11 2.59 + 92. D(C 5,N 8,C 7,H 14) -179.88 -0.000046 -0.06 -179.94 + 93. D(C 5,N 8,C 7,N 6) 0.36 -0.000044 -0.10 0.27 + 94. D(C 7,N 8,C 5,C 4) -0.25 0.000028 0.02 -0.24 + 95. D(C 7,N 8,C 5,N 2) -178.28 0.000192 -0.54 -178.82 + 96. D(H 17,C 9,N 2,C 1) 72.68 -0.000555 2.39 75.07 + 97. D(H 16,C 9,N 2,C 5) 33.28 0.001690 -4.12 29.15 + 98. D(H 16,C 9,N 2,C 1) -166.97 -0.000529 2.21 -164.75 + 99. D(H 15,C 9,N 2,C 5) 153.20 0.000840 -3.56 149.64 + 100. D(H 15,C 9,N 2,C 1) -47.04 -0.001379 2.78 -44.26 + 101. D(H 19,C 12,N 6,C 4) -72.91 0.001582 -1.19 -74.10 + 102. D(H 18,C 12,N 6,C 7) -138.43 -0.000348 0.33 -138.10 + 103. D(H 18,C 12,N 6,C 4) 44.70 -0.000489 0.31 45.01 + 104. D(H 13,C 12,N 6,C 7) -17.95 -0.000355 0.43 -17.52 + 105. D(H 13,C 12,N 6,C 4) 165.18 -0.000496 0.41 165.59 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.465 %) +Internal coordinates : 0.000 s ( 0.588 %) +B/P matrices and projection : 0.004 s (58.563 %) +Hessian update/contruction : 0.000 s ( 6.689 %) +Making the step : 0.001 s (17.064 %) +Converting the step to Cartesian: 0.000 s ( 2.679 %) +Storing new data : 0.000 s ( 0.867 %) +Checking convergence : 0.000 s ( 1.068 %) +Final printing : 0.001 s (11.985 %) +Total time : 0.006 s + +Time for energy+gradient : 36.223 s +Time for complete geometry iter : 36.262 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.479050 0.618632 -0.195608 + C 1.690702 -0.766829 -0.240990 + N 0.519958 -1.538246 -0.243091 + C 0.297818 1.364210 0.004958 + C -0.821794 0.459617 0.082361 + C -0.700776 -0.927707 -0.026612 + N -2.174672 0.692200 0.265431 + C -2.763150 -0.539588 0.255310 + N -1.906029 -1.545967 0.077754 + C 0.651932 -2.986771 -0.168414 + O 2.810447 -1.258432 -0.291312 + O 0.295012 2.592597 0.092144 + C -2.805780 1.981408 0.482492 + H -3.899217 1.881265 0.333946 + H -3.847912 -0.661359 0.381266 + H 1.453325 -3.311228 -0.856448 + H -0.316584 -3.434328 -0.455637 + H 0.920557 -3.314620 0.858681 + H -2.402991 2.730361 -0.222104 + H -2.612830 2.355795 1.507331 + H 2.341893 1.167877 -0.238256 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.794999 1.169044 -0.369646 + 1 C 6.0000 0 12.011 3.194963 -1.449096 -0.455406 + 2 N 7.0000 0 14.007 0.982577 -2.906863 -0.459376 + 3 C 6.0000 0 12.011 0.562795 2.577982 0.009368 + 4 C 6.0000 0 12.011 -1.552965 0.868550 0.155640 + 5 C 6.0000 0 12.011 -1.324276 -1.753112 -0.050289 + 6 N 7.0000 0 14.007 -4.109535 1.308068 0.501592 + 7 C 6.0000 0 12.011 -5.221596 -1.019673 0.482466 + 8 N 7.0000 0 14.007 -3.601872 -2.921455 0.146934 + 9 C 6.0000 0 12.011 1.231973 -5.644179 -0.318257 + 10 O 8.0000 0 15.999 5.310974 -2.378093 -0.550500 + 11 O 8.0000 0 15.999 0.557492 4.899297 0.174127 + 12 C 6.0000 0 12.011 -5.302157 3.744319 0.911779 + 13 H 1.0000 0 1.008 -7.368453 3.555075 0.631066 + 14 H 1.0000 0 1.008 -7.271500 -1.249786 0.720488 + 15 H 1.0000 0 1.008 2.746386 -6.257314 -1.618452 + 16 H 1.0000 0 1.008 -0.598258 -6.489940 -0.861029 + 17 H 1.0000 0 1.008 1.739601 -6.263723 1.622671 + 18 H 1.0000 0 1.008 -4.540995 5.159635 -0.419715 + 19 H 1.0000 0 1.008 -4.937533 4.451807 2.848443 + 20 H 1.0000 0 1.008 4.425537 2.206967 -0.450239 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.402268203094 0.00000000 0.00000000 + N 2 1 0 1.402045246985 114.68486074 0.00000000 + C 1 2 3 1.411177233623 130.76405449 8.43898150 + C 4 1 2 1.441461237794 109.04005870 355.82513799 + C 3 2 1 1.381959590328 119.62332169 351.57067268 + N 5 4 1 1.384878710410 131.33624725 180.17348351 + C 7 5 4 1.365177606047 105.58021222 180.01210617 + N 8 7 5 1.333784802112 113.87740327 359.82652446 + C 3 2 1 1.456440627741 118.13014133 185.38085135 + O 2 1 3 1.223942475399 122.42927232 179.14432512 + O 4 1 2 1.231480388218 122.61423402 175.77508735 + C 7 5 4 1.451713158795 126.41279128 357.47832346 + H 13 7 5 1.108015768112 109.19013606 165.55597864 + H 8 7 5 1.098818893978 121.64739865 180.00463555 + H 10 3 2 1.104940102182 109.01645561 315.70471402 + H 10 3 2 1.104911348360 108.06544500 195.21971021 + H 10 3 2 1.111110955192 111.27004268 75.05399170 + H 13 7 5 1.104366880113 110.38372663 44.99183829 + H 13 7 5 1.108011221771 111.26359171 285.97249132 + H 1 2 3 1.023712600731 113.67364198 182.66485914 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.649902870153 0.00000000 0.00000000 + N 2 1 0 2.649481544167 114.68486074 0.00000000 + C 1 2 3 2.666738497972 130.76405449 8.43898150 + C 4 1 2 2.723966972094 109.04005870 355.82513799 + C 3 2 1 2.611525153865 119.62332169 351.57067268 + N 5 4 1 2.617041491374 131.33624725 180.17348351 + C 7 5 4 2.579811799590 105.58021222 180.01210617 + N 8 7 5 2.520487997578 113.87740327 359.82652446 + C 3 2 1 2.752273916747 118.13014133 185.38085135 + O 2 1 3 2.312916082177 122.42927232 179.14432512 + O 4 1 2 2.327160673026 122.61423402 175.77508735 + C 7 5 4 2.743340295132 126.41279128 357.47832346 + H 13 7 5 2.093846353799 109.19013606 165.55597864 + H 8 7 5 2.076466780397 121.64739865 180.00463555 + H 10 3 2 2.088034187511 109.01645561 315.70471402 + H 10 3 2 2.087979850662 108.06544500 195.21971021 + H 10 3 2 2.099695409713 111.27004268 75.05399170 + H 13 7 5 2.086950954786 110.38372663 44.99183829 + H 13 7 5 2.093837762459 111.26359171 285.97249132 + H 1 2 3 1.934536455227 113.67364198 182.66485914 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4599 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11792 + la=0 lb=0: 1344 shell pairs + la=1 lb=0: 1654 shell pairs + la=1 lb=1: 536 shell pairs + la=2 lb=0: 600 shell pairs + la=2 lb=1: 385 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.65 + MB left = 4086.35 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.560532532994 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.141e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103838 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8858068794687597 0.00e+00 2.02e-04 6.48e-03 2.94e-02 0.700 2.0 + 2 -639.8869583587010084 -1.15e-03 1.87e-04 6.32e-03 2.28e-02 0.700 1.7 + ***Turning on AO-DIIS*** + 3 -639.8878385469596424 -8.80e-04 1.43e-04 4.92e-03 1.65e-02 0.700 1.7 + 4 -639.8884586250275106 -6.20e-04 3.52e-04 1.20e-02 1.17e-02 0.000 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8899075405350914 -1.45e-03 2.47e-05 6.96e-04 5.01e-04 1.4 + *** Restarting incremental Fock matrix formation *** + 6 -639.8899073109920437 2.30e-07 6.14e-05 2.04e-03 2.12e-04 1.8 + 7 -639.8898936599670151 1.37e-05 4.82e-05 1.67e-03 7.17e-04 1.6 + 8 -639.8899089266288911 -1.53e-05 8.86e-06 2.83e-04 5.47e-05 1.7 + 9 -639.8899085787376180 3.48e-07 6.55e-06 2.32e-04 1.68e-04 1.5 + 10 -639.8899089739257988 -3.95e-07 2.90e-06 1.19e-04 1.24e-05 1.5 + 11 -639.8899089508967108 2.30e-08 1.93e-06 7.94e-05 2.70e-05 1.3 + 12 -639.8899089824880093 -3.16e-08 7.58e-07 2.84e-05 3.33e-06 1.2 + 13 -639.8899089770046658 5.48e-09 5.54e-07 1.80e-05 7.84e-06 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88990898450891 Eh -17412.28965 eV + +Components: +Nuclear Repulsion : 806.56053253299444 Eh 21947.62789 eV +Electronic Energy : -1446.45044151750335 Eh -39359.91753 eV +One Electron Energy: -2471.00686105798241 Eh -67239.51508 eV +Two Electron Energy: 1024.55641954047906 Eh 27879.59755 eV + +Virial components: +Potential Energy : -1273.77031403879118 Eh -34661.05238 eV +Kinetic Energy : 633.88040505428216 Eh 17248.76273 eV +Virial Ratio : 2.00948050118336 + +DFT components: +N(Alpha) : 47.000025811360 electrons +N(Beta) : 47.000025811360 electrons +N(Total) : 94.000051622720 electrons +E(X) : -81.793368196621 Eh +E(C) : -3.208697806920 Eh +E(XC) : -85.002066003541 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.4833e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8019e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.5431e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.0069e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.8387e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1774e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 21 sec +Finished LeanSCF after 21.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025496021 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.915405005961 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) +XC gradient ... done ( 9.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000332862 0.000224429 -0.000045781 + 2 C : 0.000407639 -0.000081934 -0.000046065 + 3 N : 0.000214140 -0.000326323 -0.000070927 + 4 C : 0.000254965 0.000409827 -0.000014527 + 5 C : -0.000295738 0.000023129 0.000023188 + 6 C : -0.000589715 -0.000042571 0.000056680 + 7 N : -0.000334754 -0.000002975 0.000034978 + 8 C : 0.000099965 -0.000098599 -0.000024844 + 9 N : -0.000406966 -0.000300641 0.000008316 + 10 C : 0.000120829 -0.000526989 -0.000017491 + 11 O : 0.000441018 -0.000088444 -0.000040101 + 12 O : 0.000238801 0.000475255 -0.000006344 + 13 C : -0.000395937 0.000370705 0.000085856 + 14 H : -0.000077730 0.000076462 0.000009992 + 15 H : -0.000090656 -0.000055507 0.000006302 + 16 H : 0.000034679 -0.000095089 -0.000019734 + 17 H : 0.000014794 -0.000128089 -0.000017393 + 18 H : 0.000035572 -0.000125146 0.000033962 + 19 H : -0.000081987 0.000099388 -0.000003511 + 20 H : -0.000088111 0.000091709 0.000057521 + 21 H : 0.000166331 0.000101400 -0.000010076 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0016685310 +RMS gradient ... 0.0002102151 +MAX gradient ... 0.0005897153 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.003326791 -0.003235261 -0.000356956 + 2 C : 0.000323706 0.001102298 0.001863070 + 3 N : -0.000490986 0.002176617 -0.006264930 + 4 C : 0.002040637 -0.001730702 -0.000188170 + 5 C : 0.000140676 -0.001828704 -0.000559023 + 6 C : -0.002946075 -0.000297773 0.002781957 + 7 N : 0.000458241 0.000727759 0.000241758 + 8 C : 0.004151146 0.001046690 -0.000415389 + 9 N : -0.000094288 0.000132706 -0.000193104 + 10 C : 0.000486352 0.001106900 0.002518376 + 11 O : 0.000734263 -0.000427534 0.000669960 + 12 O : -0.000834238 0.001937843 0.000700230 + 13 C : 0.002802714 -0.001451141 -0.000196067 + 14 H : -0.001371320 0.000451703 -0.000181692 + 15 H : -0.000128867 -0.000711305 -0.000030170 + 16 H : -0.000030747 -0.000071437 -0.000221443 + 17 H : -0.000295223 0.000142313 -0.000569386 + 18 H : 0.000388051 -0.000174056 0.000452011 + 19 H : -0.001027254 0.000516359 0.001100060 + 20 H : -0.000503377 0.000743935 -0.000733929 + 21 H : -0.000476620 -0.000157210 -0.000417162 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000824933 0.0000562668 -0.0001875325 + +Norm of the Cartesian gradient ... 0.0122128439 +RMS gradient ... 0.0015386737 +MAX gradient ... 0.0062649305 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.715 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.455 sec ( 3.9%) +RI-J Coulomb gradient .... 2.156 sec ( 18.4%) +XC gradient .... 9.073 sec ( 77.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.915405006 Eh +Current gradient norm .... 0.012212844 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.977552451 +Lowest eigenvalues of augmented Hessian: + -0.000776094 0.012863798 0.014120641 0.016839938 0.017184887 +Length of the computed step .... 0.215530333 +The final length of the internal step .... 0.215530333 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0210336068 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0314610546 RMS(Int)= 1.2255236054 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000406073 +Previously predicted energy change .... -0.001410839 +Actually observed energy change .... -0.001688842 +Ratio of predicted to observed change .... 1.197047369 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0016888416 0.0000050000 NO + RMS gradient 0.0008557220 0.0001000000 NO + MAX gradient 0.0025140904 0.0003000000 NO + RMS step 0.0210336068 0.0020000000 NO + MAX step 0.0630038951 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0029 Max(Angles) 0.82 + Max(Dihed) 3.61 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4023 -0.002514 0.0029 1.4052 + 2. B(N 2,C 1) 1.4020 -0.001395 0.0006 1.4026 + 3. B(C 3,N 0) 1.4112 -0.001653 0.0020 1.4131 + 4. B(C 4,C 3) 1.4415 -0.001244 0.0019 1.4434 + 5. B(C 5,C 4) 1.3968 -0.001185 0.0013 1.3982 + 6. B(C 5,N 2) 1.3820 -0.000394 -0.0010 1.3809 + 7. B(N 6,C 4) 1.3849 -0.001711 0.0021 1.3870 + 8. B(C 7,N 6) 1.3652 -0.000866 0.0002 1.3654 + 9. B(N 8,C 7) 1.3338 -0.001483 0.0011 1.3349 + 10. B(N 8,C 5) 1.3586 -0.002218 0.0023 1.3609 + 11. B(C 9,N 2) 1.4564 -0.000840 0.0011 1.4576 + 12. B(O 10,C 1) 1.2239 0.000816 -0.0005 1.2234 + 13. B(O 11,C 3) 1.2315 0.001985 -0.0011 1.2303 + 14. B(C 12,N 6) 1.4517 0.000270 0.0028 1.4545 + 15. B(H 13,C 12) 1.1080 0.001338 -0.0016 1.1064 + 16. B(H 14,C 7) 1.0988 0.000202 -0.0002 1.0986 + 17. B(H 15,C 9) 1.1049 0.000138 -0.0001 1.1048 + 18. B(H 16,C 9) 1.1049 0.000348 -0.0005 1.1044 + 19. B(H 17,C 9) 1.1111 0.000562 -0.0008 1.1103 + 20. B(H 18,C 12) 1.1044 -0.000728 0.0001 1.1045 + 21. B(H 19,C 12) 1.1080 -0.000516 0.0004 1.1084 + 22. B(H 20,N 0) 1.0237 -0.000468 0.0008 1.0245 + 23. A(C 1,N 0,C 3) 130.76 0.001648 0.24 131.00 + 24. A(C 3,N 0,H 20) 115.34 -0.000926 -0.08 115.26 + 25. A(C 1,N 0,H 20) 113.67 -0.000739 -0.22 113.46 + 26. A(N 0,C 1,N 2) 114.68 -0.001292 -0.02 114.66 + 27. A(N 0,C 1,O 10) 122.43 0.000743 -0.05 122.38 + 28. A(N 2,C 1,O 10) 122.88 0.000550 0.05 122.93 + 29. A(C 1,N 2,C 9) 118.13 -0.000985 0.75 118.88 + 30. A(C 5,N 2,C 9) 120.76 -0.000303 0.69 121.44 + 31. A(C 1,N 2,C 5) 119.62 0.000979 0.42 120.04 + 32. A(N 0,C 3,C 4) 109.04 -0.000754 0.01 109.05 + 33. A(C 4,C 3,O 11) 128.35 -0.000664 0.19 128.53 + 34. A(N 0,C 3,O 11) 122.61 0.001418 -0.22 122.40 + 35. A(C 3,C 4,N 6) 131.34 -0.000717 0.20 131.53 + 36. A(C 3,C 4,C 5) 123.49 0.000408 -0.09 123.40 + 37. A(C 5,C 4,N 6) 105.17 0.000309 -0.11 105.06 + 38. A(N 2,C 5,C 4) 121.84 -0.001083 0.11 121.95 + 39. A(C 4,C 5,N 8) 111.66 0.000897 -0.08 111.58 + 40. A(N 2,C 5,N 8) 126.49 0.000185 -0.02 126.46 + 41. A(C 7,N 6,C 12) 127.95 0.000107 0.22 128.17 + 42. A(C 4,N 6,C 12) 126.41 0.001399 -0.44 125.97 + 43. A(C 4,N 6,C 7) 105.58 -0.001506 0.22 105.80 + 44. A(N 6,C 7,N 8) 113.88 0.001776 -0.20 113.68 + 45. A(N 8,C 7,H 14) 124.47 -0.001611 0.44 124.92 + 46. A(N 6,C 7,H 14) 121.65 -0.000165 -0.24 121.41 + 47. A(C 5,N 8,C 7) 103.71 -0.001476 0.17 103.88 + 48. A(H 16,C 9,H 17) 109.43 0.000249 -0.10 109.33 + 49. A(H 15,C 9,H 17) 108.28 0.000126 -0.08 108.19 + 50. A(N 2,C 9,H 17) 111.27 0.000246 -0.16 111.11 + 51. A(H 15,C 9,H 16) 110.79 -0.000084 0.25 111.04 + 52. A(N 2,C 9,H 16) 108.07 -0.000583 0.10 108.16 + 53. A(N 2,C 9,H 15) 109.02 0.000048 0.00 109.02 + 54. A(N 6,C 12,H 18) 110.38 0.001740 -0.55 109.83 + 55. A(N 6,C 12,H 13) 109.19 0.000237 -0.59 108.60 + 56. A(H 18,C 12,H 19) 107.30 -0.001326 0.82 108.12 + 57. A(H 13,C 12,H 19) 109.05 -0.000780 0.27 109.32 + 58. A(N 6,C 12,H 19) 111.26 0.001072 -0.51 110.75 + 59. A(H 13,C 12,H 18) 109.61 -0.001020 0.60 110.22 + 60. D(O 10,C 1,N 0,C 3) -172.42 0.000709 -3.28 -175.70 + 61. D(N 2,C 1,N 0,C 3) 8.44 0.000608 -3.12 5.32 + 62. D(O 10,C 1,N 0,H 20) 1.81 0.000409 -2.62 -0.81 + 63. D(N 2,C 1,N 0,H 20) -177.34 0.000307 -2.45 -179.79 + 64. D(C 9,N 2,C 1,N 0) -174.62 0.000706 -2.12 -176.74 + 65. D(C 9,N 2,C 1,O 10) 6.24 0.000603 -1.96 4.28 + 66. D(C 5,N 2,C 1,O 10) 172.43 -0.000855 3.56 175.99 + 67. D(C 5,N 2,C 1,N 0) -8.43 -0.000751 3.40 -5.03 + 68. D(O 11,C 3,N 0,H 20) 1.63 -0.000207 1.55 3.18 + 69. D(O 11,C 3,N 0,C 1) 175.78 -0.000500 2.20 177.98 + 70. D(C 4,C 3,N 0,C 1) -4.17 -0.000221 1.21 -2.97 + 71. D(C 4,C 3,N 0,H 20) -178.32 0.000072 0.56 -177.77 + 72. D(N 6,C 4,C 3,N 0) -179.83 -0.000277 0.77 -179.05 + 73. D(C 5,C 4,C 3,O 11) -179.79 0.000152 -0.81 -180.60 + 74. D(C 5,C 4,C 3,N 0) 0.16 -0.000146 0.26 0.42 + 75. D(N 6,C 4,C 3,O 11) 0.23 0.000021 -0.30 -0.07 + 76. D(N 8,C 5,C 4,N 6) 0.13 0.000062 -0.24 -0.11 + 77. D(N 2,C 5,C 4,N 6) 178.83 0.000004 -0.01 178.82 + 78. D(N 2,C 5,C 4,C 3) -1.16 -0.000097 0.39 -0.77 + 79. D(N 8,C 5,N 2,C 9) -10.08 -0.000998 3.61 -6.47 + 80. D(N 8,C 5,N 2,C 1) -175.90 0.000587 -2.01 -177.92 + 81. D(N 8,C 5,C 4,C 3) -179.86 -0.000040 0.16 -179.70 + 82. D(C 4,C 5,N 2,C 9) 171.41 -0.000938 3.35 174.76 + 83. D(C 4,C 5,N 2,C 1) 5.59 0.000647 -2.27 3.32 + 84. D(C 12,N 6,C 4,C 5) 177.49 -0.000086 0.23 177.72 + 85. D(C 12,N 6,C 4,C 3) -2.52 0.000027 -0.21 -2.74 + 86. D(C 7,N 6,C 4,C 5) 0.02 -0.000051 0.22 0.24 + 87. D(C 7,N 6,C 4,C 3) -179.99 0.000062 -0.23 -180.21 + 88. D(H 14,C 7,N 6,C 4) -180.00 0.000014 -0.04 -180.04 + 89. D(N 8,C 7,N 6,C 12) -177.59 0.000019 -0.11 -177.70 + 90. D(N 8,C 7,N 6,C 4) -0.17 0.000026 -0.12 -0.29 + 91. D(H 14,C 7,N 6,C 12) 2.59 0.000007 -0.03 2.56 + 92. D(C 5,N 8,C 7,H 14) -179.94 0.000025 -0.10 -180.04 + 93. D(C 5,N 8,C 7,N 6) 0.24 0.000010 -0.03 0.22 + 94. D(C 7,N 8,C 5,C 4) -0.22 -0.000041 0.17 -0.06 + 95. D(C 7,N 8,C 5,N 2) -178.86 0.000038 -0.08 -178.93 + 96. D(H 17,C 9,N 2,C 1) 75.05 -0.000410 2.18 77.24 + 97. D(H 16,C 9,N 2,C 5) 29.19 0.000963 -3.55 25.64 + 98. D(H 16,C 9,N 2,C 1) -164.78 -0.000329 2.02 -162.76 + 99. D(H 15,C 9,N 2,C 5) 149.68 0.000544 -3.19 146.49 + 100. D(H 15,C 9,N 2,C 1) -44.30 -0.000747 2.38 -41.91 + 101. D(H 19,C 12,N 6,C 4) -74.03 -0.000123 -0.18 -74.20 + 102. D(H 18,C 12,N 6,C 7) -138.10 -0.000031 0.17 -137.93 + 103. D(H 18,C 12,N 6,C 4) 44.99 0.000039 0.16 45.15 + 104. D(H 13,C 12,N 6,C 7) -17.54 -0.000055 0.17 -17.37 + 105. D(H 13,C 12,N 6,C 4) 165.56 0.000015 0.16 165.72 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.819 %) +Internal coordinates : 0.000 s ( 1.004 %) +B/P matrices and projection : 0.001 s (36.212 %) +Hessian update/contruction : 0.000 s (10.248 %) +Making the step : 0.001 s (26.466 %) +Converting the step to Cartesian: 0.000 s ( 3.988 %) +Storing new data : 0.000 s ( 1.241 %) +Checking convergence : 0.000 s ( 1.690 %) +Final printing : 0.001 s (18.251 %) +Total time : 0.004 s + +Time for energy+gradient : 34.789 s +Time for complete geometry iter : 34.823 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.480970 0.621312 -0.175899 + C 1.694399 -0.765993 -0.235895 + N 0.525305 -1.539998 -0.192748 + C 0.298188 1.368763 0.019570 + C -0.821921 0.462328 0.101965 + C -0.696557 -0.927225 0.006273 + N -2.179620 0.691177 0.269365 + C -2.767248 -0.541217 0.269287 + N -1.903922 -1.546693 0.109600 + C 0.651236 -2.992044 -0.177225 + O 2.811873 -1.253499 -0.337652 + O 0.296721 2.597561 0.081034 + C -2.809811 1.987516 0.464154 + H -3.899599 1.877050 0.308359 + H -3.853253 -0.657649 0.387558 + H 1.436833 -3.292944 -0.893453 + H -0.325840 -3.425300 -0.455237 + H 0.942107 -3.357449 0.830051 + H -2.394049 2.717702 -0.252721 + H -2.622237 2.365409 1.489113 + H 2.345384 1.170079 -0.212300 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.798627 1.174110 -0.332400 + 1 C 6.0000 0 12.011 3.201951 -1.447517 -0.445776 + 2 N 7.0000 0 14.007 0.992682 -2.910175 -0.364241 + 3 C 6.0000 0 12.011 0.563494 2.586587 0.036982 + 4 C 6.0000 0 12.011 -1.553206 0.873673 0.192686 + 5 C 6.0000 0 12.011 -1.316301 -1.752201 0.011854 + 6 N 7.0000 0 14.007 -4.118885 1.306136 0.509026 + 7 C 6.0000 0 12.011 -5.229341 -1.022752 0.508878 + 8 N 7.0000 0 14.007 -3.597890 -2.922825 0.207115 + 9 C 6.0000 0 12.011 1.230657 -5.654145 -0.334907 + 10 O 8.0000 0 15.999 5.313669 -2.368769 -0.638070 + 11 O 8.0000 0 15.999 0.560721 4.908679 0.153132 + 12 C 6.0000 0 12.011 -5.309772 3.755861 0.877123 + 13 H 1.0000 0 1.008 -7.369174 3.547110 0.582715 + 14 H 1.0000 0 1.008 -7.281593 -1.242777 0.732379 + 15 H 1.0000 0 1.008 2.715222 -6.222762 -1.688382 + 16 H 1.0000 0 1.008 -0.615749 -6.472878 -0.860273 + 17 H 1.0000 0 1.008 1.780324 -6.344659 1.568570 + 18 H 1.0000 0 1.008 -4.524097 5.135712 -0.477574 + 19 H 1.0000 0 1.008 -4.955310 4.469975 2.814016 + 20 H 1.0000 0 1.008 4.432134 2.211128 -0.401188 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.404908347165 0.00000000 0.00000000 + N 2 1 0 1.402757398699 114.64124181 0.00000000 + C 1 2 3 1.412749747759 130.96078453 5.34605513 + C 4 1 2 1.443280203218 108.98822380 357.05894909 + C 3 2 1 1.381319973046 119.79332385 354.96506281 + N 5 4 1 1.386990068975 131.52614883 180.92592461 + C 7 5 4 1.365321512213 105.80508557 179.79206386 + N 8 7 5 1.334845621262 113.67574463 359.70267304 + C 3 2 1 1.457579621028 118.55493988 183.23968751 + O 2 1 3 1.223422660467 122.39799174 178.96689900 + O 4 1 2 1.230335260601 122.43376604 177.98286952 + C 7 5 4 1.454501831780 125.96830092 357.26794128 + H 13 7 5 1.106396631188 108.59770060 165.72798471 + H 8 7 5 1.098613703851 121.40686966 179.95844588 + H 10 3 2 1.104847251944 109.01643426 318.09276632 + H 10 3 2 1.104390435167 108.16139692 197.24615088 + H 10 3 2 1.110284722439 111.10976542 77.23896730 + H 13 7 5 1.104508400574 109.82785018 45.15015796 + H 13 7 5 1.108390331938 110.75563552 285.78983737 + H 1 2 3 1.024539818166 113.52939732 180.22496249 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.654892019402 0.00000000 0.00000000 + N 2 1 0 2.650827315874 114.64124181 0.00000000 + C 1 2 3 2.669710119030 130.96078453 5.34605513 + C 4 1 2 2.727404318593 108.98822380 357.05894909 + C 3 2 1 2.610316452373 119.79332385 354.96506281 + N 5 4 1 2.621031380831 131.52614883 180.92592461 + C 7 5 4 2.580083742835 105.80508557 179.79206386 + N 8 7 5 2.522492655250 113.67574463 359.70267304 + C 3 2 1 2.754426302128 118.55493988 183.23968751 + O 2 1 3 2.311933774315 122.39799174 178.96689900 + O 4 1 2 2.324996695443 122.43376604 177.98286952 + C 7 5 4 2.748610123351 125.96830092 357.26794128 + H 13 7 5 2.090786628439 108.59770060 165.72798471 + H 8 7 5 2.076079027251 121.40686966 179.95844588 + H 10 3 2 2.087858725989 109.01643426 318.09276632 + H 10 3 2 2.086995467387 108.16139692 197.24615088 + H 10 3 2 2.098134056086 111.10976542 77.23896730 + H 13 7 5 2.087218389700 109.82785018 45.15015796 + H 13 7 5 2.094554176848 110.75563552 285.78983737 + H 1 2 3 1.936099669631 113.52939732 180.22496249 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4596 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11778 + la=0 lb=0: 1342 shell pairs + la=1 lb=0: 1654 shell pairs + la=1 lb=1: 535 shell pairs + la=2 lb=0: 600 shell pairs + la=2 lb=1: 385 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.65 + MB left = 4086.35 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.814784472529 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.185e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103841 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8872014495606209 0.00e+00 1.69e-04 6.09e-03 2.66e-02 0.700 2.1 + 2 -639.8881087298565262 -9.07e-04 1.57e-04 5.93e-03 2.06e-02 0.700 1.6 + ***Turning on AO-DIIS*** + 3 -639.8888028281654670 -6.94e-04 1.20e-04 4.61e-03 1.50e-02 0.700 1.6 + 4 -639.8892922985663745 -4.89e-04 2.93e-04 1.13e-02 1.06e-02 0.000 1.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8904342434890395 -1.14e-03 1.83e-05 5.83e-04 3.99e-04 1.7 + *** Restarting incremental Fock matrix formation *** + 6 -639.8904341999872258 4.35e-08 4.55e-05 1.67e-03 1.74e-04 2.0 + 7 -639.8904273837746359 6.82e-06 3.54e-05 1.31e-03 5.80e-04 1.5 + 8 -639.8904350202304840 -7.64e-06 6.47e-06 2.25e-04 3.88e-05 1.5 + 9 -639.8904348372058166 1.83e-07 4.75e-06 1.57e-04 1.11e-04 1.4 + 10 -639.8904350426413430 -2.05e-07 1.74e-06 6.17e-05 6.61e-06 1.2 + 11 -639.8904350352116808 7.43e-09 1.12e-06 3.48e-05 1.40e-05 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.89043504684525 Eh -17412.30396 eV + +Components: +Nuclear Repulsion : 805.81478447252869 Eh 21927.33505 eV +Electronic Energy : -1445.70521951937371 Eh -39339.63901 eV +One Electron Energy: -2469.53897847529743 Eh -67199.57196 eV +Two Electron Energy: 1023.83375895592360 Eh 27859.93295 eV + +Virial components: +Potential Energy : -1273.73782406330884 Eh -34660.16828 eV +Kinetic Energy : 633.84738901646369 Eh 17247.86432 eV +Virial Ratio : 2.00953391326540 + +DFT components: +N(Alpha) : 47.000025993458 electrons +N(Beta) : 47.000025993458 electrons +N(Total) : 94.000051986917 electrons +E(X) : -81.786527253212 Eh +E(C) : -3.208112214443 Eh +E(XC) : -84.994639467655 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.4297e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4780e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1243e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.9933e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4027e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3827e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 18.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025467735 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.915902781550 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) +XC gradient ... done ( 9.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000334388 0.000224370 -0.000041889 + 2 C : 0.000411974 -0.000080401 -0.000048626 + 3 N : 0.000215995 -0.000327952 -0.000057972 + 4 C : 0.000255859 0.000411113 -0.000012472 + 5 C : -0.000264702 0.000041696 0.000024968 + 6 C : -0.000519975 -0.000065590 0.000049389 + 7 N : -0.000343778 0.000006023 0.000036963 + 8 C : 0.000005571 -0.000102926 -0.000009376 + 9 N : -0.000406161 -0.000302747 0.000016585 + 10 C : 0.000120666 -0.000528982 -0.000024250 + 11 O : 0.000439581 -0.000086525 -0.000050433 + 12 O : 0.000238689 0.000474671 -0.000010127 + 13 C : -0.000395667 0.000371790 0.000078560 + 14 H : -0.000078021 0.000076565 0.000008337 + 15 H : -0.000093354 -0.000055786 0.000006610 + 16 H : 0.000034683 -0.000095128 -0.000021339 + 17 H : 0.000014681 -0.000128085 -0.000018035 + 18 H : 0.000034472 -0.000124566 0.000031956 + 19 H : -0.000082006 0.000099305 -0.000005212 + 20 H : -0.000088592 0.000092362 0.000055516 + 21 H : 0.000165696 0.000100795 -0.000009151 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0016419561 +RMS gradient ... 0.0002068670 +MAX gradient ... 0.0005289824 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.003465621 -0.001788642 -0.001726762 + 2 C : 0.001928610 -0.000086454 0.001806171 + 3 N : -0.000492971 0.001770732 -0.003500020 + 4 C : 0.001946867 0.000499059 0.002025240 + 5 C : 0.000927710 -0.000524794 -0.000655129 + 6 C : -0.000649277 -0.000350762 0.001088755 + 7 N : -0.001481376 -0.000663102 -0.000053010 + 8 C : 0.001161635 0.000274112 0.000102627 + 9 N : -0.000586662 -0.000303726 0.000051321 + 10 C : 0.000021619 -0.000433284 0.001308787 + 11 O : 0.000342068 -0.000023026 -0.000246173 + 12 O : -0.000363700 0.000651845 -0.000569349 + 13 C : 0.001142245 0.001999590 -0.000274712 + 14 H : -0.000272433 -0.000703551 -0.000038665 + 15 H : -0.000110579 -0.000006449 0.000014558 + 16 H : -0.000035483 -0.000008168 0.000067685 + 17 H : -0.000031951 0.000108991 -0.000240343 + 18 H : 0.000271929 0.000024287 0.000051336 + 19 H : -0.000305317 -0.000256599 0.000218269 + 20 H : -0.000206704 -0.000255730 0.000048263 + 21 H : 0.000259391 0.000075671 0.000521150 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000927369 0.0000591846 -0.0002114787 + +Norm of the Cartesian gradient ... 0.0081544173 +RMS gradient ... 0.0010273600 +MAX gradient ... 0.0035000196 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.778 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.417 sec ( 3.5%) +RI-J Coulomb gradient .... 2.146 sec ( 18.2%) +XC gradient .... 9.186 sec ( 78.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.915902782 Eh +Current gradient norm .... 0.008154417 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.985135289 +Lowest eigenvalues of augmented Hessian: + -0.000330799 0.008300283 0.014120318 0.016896496 0.017262063 +Length of the computed step .... 0.174372266 +The final length of the internal step .... 0.174372266 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0170169907 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0190949673 RMS(Int)= 1.2243699212 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000170429 +Previously predicted energy change .... -0.000406073 +Actually observed energy change .... -0.000497776 +Ratio of predicted to observed change .... 1.225827699 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004977756 0.0000050000 NO + RMS gradient 0.0004138639 0.0001000000 NO + MAX gradient 0.0017010172 0.0003000000 NO + RMS step 0.0170169907 0.0020000000 NO + MAX step 0.0576375162 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0022 Max(Angles) 0.46 + Max(Dihed) 3.30 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4049 -0.000676 0.0022 1.4071 + 2. B(N 2,C 1) 1.4028 -0.000012 0.0001 1.4029 + 3. B(C 3,N 0) 1.4127 -0.000837 0.0021 1.4149 + 4. B(C 4,C 3) 1.4433 0.000140 0.0006 1.4438 + 5. B(C 5,C 4) 1.3985 0.000003 0.0004 1.3989 + 6. B(C 5,N 2) 1.3813 0.000360 -0.0010 1.3803 + 7. B(N 6,C 4) 1.3870 0.000548 0.0001 1.3871 + 8. B(C 7,N 6) 1.3653 -0.000346 0.0005 1.3658 + 9. B(N 8,C 7) 1.3348 -0.000158 0.0006 1.3354 + 10. B(N 8,C 5) 1.3609 0.000191 0.0006 1.3616 + 11. B(C 9,N 2) 1.4576 0.000336 -0.0001 1.4574 + 12. B(O 10,C 1) 1.2234 0.000342 -0.0004 1.2230 + 13. B(O 11,C 3) 1.2303 0.000624 -0.0008 1.2295 + 14. B(C 12,N 6) 1.4545 0.000534 0.0006 1.4551 + 15. B(H 13,C 12) 1.1064 0.000346 -0.0012 1.1052 + 16. B(H 14,C 7) 1.0986 0.000111 -0.0003 1.0983 + 17. B(H 15,C 9) 1.1048 -0.000065 0.0001 1.1050 + 18. B(H 16,C 9) 1.1044 0.000044 -0.0003 1.1041 + 19. B(H 17,C 9) 1.1103 0.000109 -0.0005 1.1098 + 20. B(H 18,C 12) 1.1045 -0.000428 0.0013 1.1058 + 21. B(H 19,C 12) 1.1084 -0.000078 0.0003 1.1087 + 22. B(H 20,N 0) 1.0245 0.000241 -0.0001 1.0244 + 23. A(C 1,N 0,C 3) 130.96 0.001701 -0.12 130.84 + 24. A(C 3,N 0,H 20) 115.33 -0.000855 0.11 115.44 + 25. A(C 1,N 0,H 20) 113.53 -0.000877 0.05 113.58 + 26. A(N 0,C 1,N 2) 114.64 -0.001256 0.28 114.92 + 27. A(N 0,C 1,O 10) 122.40 0.000494 -0.09 122.31 + 28. A(N 2,C 1,O 10) 122.95 0.000758 -0.09 122.86 + 29. A(C 1,N 2,C 9) 118.55 -0.000447 0.46 119.02 + 30. A(C 5,N 2,C 9) 121.12 -0.000252 0.41 121.53 + 31. A(C 1,N 2,C 5) 119.79 0.000609 0.12 119.92 + 32. A(N 0,C 3,C 4) 108.99 -0.000772 0.20 109.19 + 33. A(C 4,C 3,O 11) 128.57 0.000046 0.05 128.62 + 34. A(N 0,C 3,O 11) 122.43 0.000718 -0.22 122.21 + 35. A(C 3,C 4,N 6) 131.53 -0.000064 0.09 131.62 + 36. A(C 3,C 4,C 5) 123.41 0.000169 -0.06 123.35 + 37. A(C 5,C 4,N 6) 105.07 -0.000105 -0.03 105.03 + 38. A(N 2,C 5,C 4) 122.00 -0.000487 0.11 122.11 + 39. A(C 4,C 5,N 8) 111.56 0.000151 -0.05 111.51 + 40. A(N 2,C 5,N 8) 126.42 0.000335 -0.05 126.37 + 41. A(C 7,N 6,C 12) 128.17 0.000184 0.07 128.24 + 42. A(C 4,N 6,C 12) 125.97 0.000077 -0.20 125.77 + 43. A(C 4,N 6,C 7) 105.81 -0.000267 0.14 105.94 + 44. A(N 6,C 7,N 8) 113.68 0.000539 -0.17 113.51 + 45. A(N 8,C 7,H 14) 124.92 -0.000267 0.23 125.14 + 46. A(N 6,C 7,H 14) 121.41 -0.000273 -0.06 121.35 + 47. A(C 5,N 8,C 7) 103.89 -0.000319 0.12 104.00 + 48. A(H 16,C 9,H 17) 109.33 0.000199 -0.12 109.21 + 49. A(H 15,C 9,H 17) 108.19 -0.000024 -0.02 108.18 + 50. A(N 2,C 9,H 17) 111.11 -0.000004 -0.07 111.04 + 51. A(H 15,C 9,H 16) 111.04 -0.000018 0.14 111.18 + 52. A(N 2,C 9,H 16) 108.16 -0.000188 0.07 108.23 + 53. A(N 2,C 9,H 15) 109.02 0.000035 0.01 109.02 + 54. A(N 6,C 12,H 18) 109.83 0.000477 -0.36 109.46 + 55. A(N 6,C 12,H 13) 108.60 -0.001167 0.02 108.62 + 56. A(H 18,C 12,H 19) 108.13 0.000305 0.18 108.31 + 57. A(H 13,C 12,H 19) 109.33 0.000122 0.13 109.46 + 58. A(N 6,C 12,H 19) 110.76 -0.000021 -0.21 110.55 + 59. A(H 13,C 12,H 18) 110.21 0.000298 0.17 110.38 + 60. D(O 10,C 1,N 0,C 3) -175.69 0.000277 -2.14 -177.83 + 61. D(N 2,C 1,N 0,C 3) 5.35 0.000500 -3.30 2.04 + 62. D(O 10,C 1,N 0,H 20) -0.81 -0.000235 -0.00 -0.81 + 63. D(N 2,C 1,N 0,H 20) -179.78 -0.000012 -1.17 -180.94 + 64. D(C 9,N 2,C 1,N 0) -176.76 0.000370 -1.67 -178.43 + 65. D(C 9,N 2,C 1,O 10) 4.28 0.000598 -2.83 1.45 + 66. D(C 5,N 2,C 1,O 10) 176.00 -0.000123 1.57 177.58 + 67. D(C 5,N 2,C 1,N 0) -5.03 -0.000351 2.73 -2.30 + 68. D(O 11,C 3,N 0,H 20) 3.18 0.000547 -1.70 1.48 + 69. D(O 11,C 3,N 0,C 1) 177.98 0.000030 0.44 178.42 + 70. D(C 4,C 3,N 0,C 1) -2.94 -0.000425 2.30 -0.64 + 71. D(C 4,C 3,N 0,H 20) -177.75 0.000092 0.16 -177.58 + 72. D(N 6,C 4,C 3,N 0) -179.07 0.000155 -0.63 -179.70 + 73. D(C 5,C 4,C 3,O 11) 179.41 -0.000304 1.03 180.44 + 74. D(C 5,C 4,C 3,N 0) 0.41 0.000180 -0.97 -0.56 + 75. D(N 6,C 4,C 3,O 11) -0.07 -0.000329 1.37 1.30 + 76. D(N 8,C 5,C 4,N 6) -0.12 -0.000142 0.35 0.23 + 77. D(N 2,C 5,C 4,N 6) 178.81 -0.000169 0.50 179.31 + 78. D(N 2,C 5,C 4,C 3) -0.79 -0.000189 0.77 -0.02 + 79. D(N 8,C 5,N 2,C 9) -6.46 -0.000477 2.97 -3.48 + 80. D(N 8,C 5,N 2,C 1) -177.97 0.000277 -1.52 -179.48 + 81. D(N 8,C 5,C 4,C 3) -179.72 -0.000161 0.61 -179.11 + 82. D(C 4,C 5,N 2,C 9) 174.78 -0.000441 2.79 177.57 + 83. D(C 4,C 5,N 2,C 1) 3.27 0.000313 -1.70 1.57 + 84. D(C 12,N 6,C 4,C 5) 177.72 0.000033 -0.16 177.55 + 85. D(C 12,N 6,C 4,C 3) -2.73 0.000056 -0.46 -3.19 + 86. D(C 7,N 6,C 4,C 5) 0.24 0.000161 -0.40 -0.16 + 87. D(C 7,N 6,C 4,C 3) 179.79 0.000184 -0.70 179.10 + 88. D(H 14,C 7,N 6,C 4) 179.96 -0.000076 0.16 180.11 + 89. D(N 8,C 7,N 6,C 12) -177.70 -0.000005 0.09 -177.61 + 90. D(N 8,C 7,N 6,C 4) -0.30 -0.000140 0.31 0.01 + 91. D(H 14,C 7,N 6,C 12) 2.56 0.000060 -0.06 2.50 + 92. D(C 5,N 8,C 7,H 14) 179.95 -0.000014 0.06 180.01 + 93. D(C 5,N 8,C 7,N 6) 0.22 0.000052 -0.08 0.13 + 94. D(C 7,N 8,C 5,C 4) -0.05 0.000060 -0.17 -0.22 + 95. D(C 7,N 8,C 5,N 2) -178.93 0.000100 -0.34 -179.27 + 96. D(H 17,C 9,N 2,C 1) 77.24 -0.000315 1.80 79.03 + 97. D(H 16,C 9,N 2,C 5) 25.63 0.000465 -2.79 22.84 + 98. D(H 16,C 9,N 2,C 1) -162.75 -0.000192 1.64 -161.11 + 99. D(H 15,C 9,N 2,C 5) 146.48 0.000352 -2.58 143.90 + 100. D(H 15,C 9,N 2,C 1) -41.91 -0.000306 1.85 -40.05 + 101. D(H 19,C 12,N 6,C 4) -74.21 -0.000453 0.07 -74.14 + 102. D(H 18,C 12,N 6,C 7) -137.94 0.000048 0.20 -137.74 + 103. D(H 18,C 12,N 6,C 4) 45.15 0.000216 -0.07 45.08 + 104. D(H 13,C 12,N 6,C 7) -17.36 -0.000020 0.21 -17.15 + 105. D(H 13,C 12,N 6,C 4) 165.73 0.000148 -0.06 165.67 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.549 %) +Internal coordinates : 0.000 s ( 0.566 %) +B/P matrices and projection : 0.003 s (59.969 %) +Hessian update/contruction : 0.000 s ( 7.166 %) +Making the step : 0.001 s (16.938 %) +Converting the step to Cartesian: 0.000 s ( 2.006 %) +Storing new data : 0.000 s ( 0.840 %) +Checking convergence : 0.000 s ( 0.943 %) +Final printing : 0.001 s (11.023 %) +Total time : 0.006 s + +Time for energy+gradient : 32.444 s +Time for complete geometry iter : 32.476 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.484326 0.624526 -0.161472 + C 1.694810 -0.764726 -0.230500 + N 0.529278 -1.542037 -0.154539 + C 0.295416 1.371468 0.009963 + C -0.822960 0.463610 0.107142 + C -0.693613 -0.927221 0.026314 + N -2.181559 0.689735 0.271694 + C -2.769222 -0.543128 0.275924 + N -1.901490 -1.547421 0.128087 + C 0.650324 -2.994153 -0.183381 + O 2.810748 -1.251694 -0.345930 + O 0.295794 2.599225 0.075322 + C -2.811578 1.988356 0.455769 + H -3.900114 1.878073 0.299668 + H -3.855514 -0.657914 0.390583 + H 1.425031 -3.276480 -0.918932 + H -0.332206 -3.417308 -0.456604 + H 0.954560 -3.388310 0.808425 + H -2.389589 2.708801 -0.269299 + H -2.621627 2.371850 1.478502 + H 2.348145 1.173634 -0.203536 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.804970 1.180184 -0.305137 + 1 C 6.0000 0 12.011 3.202726 -1.445123 -0.435582 + 2 N 7.0000 0 14.007 1.000191 -2.914028 -0.292036 + 3 C 6.0000 0 12.011 0.558255 2.591698 0.018826 + 4 C 6.0000 0 12.011 -1.555169 0.876097 0.202469 + 5 C 6.0000 0 12.011 -1.310738 -1.752194 0.049727 + 6 N 7.0000 0 14.007 -4.122550 1.303410 0.513427 + 7 C 6.0000 0 12.011 -5.233072 -1.026364 0.521421 + 8 N 7.0000 0 14.007 -3.593295 -2.924202 0.242049 + 9 C 6.0000 0 12.011 1.228934 -5.658128 -0.346539 + 10 O 8.0000 0 15.999 5.311545 -2.365358 -0.653713 + 11 O 8.0000 0 15.999 0.558970 4.911823 0.142339 + 12 C 6.0000 0 12.011 -5.313113 3.757448 0.861278 + 13 H 1.0000 0 1.008 -7.370148 3.549044 0.566290 + 14 H 1.0000 0 1.008 -7.285866 -1.243276 0.738096 + 15 H 1.0000 0 1.008 2.692918 -6.191650 -1.736530 + 16 H 1.0000 0 1.008 -0.627779 -6.457777 -0.862856 + 17 H 1.0000 0 1.008 1.803856 -6.402977 1.527702 + 18 H 1.0000 0 1.008 -4.515669 5.118892 -0.508901 + 19 H 1.0000 0 1.008 -4.954158 4.482146 2.793964 + 20 H 1.0000 0 1.008 4.437350 2.217846 -0.384628 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.406801664875 0.00000000 0.00000000 + N 2 1 0 1.403013285438 114.84522816 0.00000000 + C 1 2 3 1.414502947631 130.78144060 2.03813227 + C 4 1 2 1.443750000621 109.09857185 359.39476822 + C 3 2 1 1.380640640250 119.74838847 357.64749859 + N 5 4 1 1.387083864965 131.62094605 180.35001305 + C 7 5 4 1.365765956146 105.94141409 179.11678461 + N 8 7 5 1.335447201873 113.51075760 0.02423912 + C 3 2 1 1.457437129735 118.81213748 181.53979297 + O 2 1 3 1.223021095471 122.29985454 180.10039229 + O 4 1 2 1.229495506081 122.24203549 178.48997210 + C 7 5 4 1.455068549209 125.77415839 356.81810801 + H 13 7 5 1.105188185662 108.63466167 165.67403857 + H 8 7 5 1.098340973045 121.34714469 180.12364246 + H 10 3 2 1.104950174250 109.02515272 319.94464389 + H 10 3 2 1.104118147640 108.23058803 198.88684035 + H 10 3 2 1.109774062216 111.03599923 79.03374220 + H 13 7 5 1.105820375653 109.46776975 45.07611721 + H 13 7 5 1.108661971052 110.56268046 285.83772981 + H 1 2 3 1.024436631634 113.64994541 179.07561625 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.658469871358 0.00000000 0.00000000 + N 2 1 0 2.651310871732 114.84522816 0.00000000 + C 1 2 3 2.673023186646 130.78144060 2.03813227 + C 4 1 2 2.728292107022 109.09857185 359.39476822 + C 3 2 1 2.609032699434 119.74838847 357.64749859 + N 5 4 1 2.621208629566 131.62094605 180.35001305 + C 7 5 4 2.580923620149 105.94141409 179.11678461 + N 8 7 5 2.523629477851 113.51075760 0.02423912 + C 3 2 1 2.754157032607 118.81213748 181.53979297 + O 2 1 3 2.311174926449 122.29985454 180.10039229 + O 4 1 2 2.323409789381 122.24203549 178.48997210 + C 7 5 4 2.749681064088 125.77415839 356.81810801 + H 13 7 5 2.088502997347 108.63466167 165.67403857 + H 8 7 5 2.075563640719 121.34714469 180.12364246 + H 10 3 2 2.088053220962 109.02515272 319.94464389 + H 10 3 2 2.086480918531 108.23058803 198.88684035 + H 10 3 2 2.097169048117 111.03599923 79.03374220 + H 13 7 5 2.089697663294 109.46776975 45.07611721 + H 13 7 5 2.095067500381 110.56268046 285.83772981 + H 1 2 3 1.935904675346 113.64994541 179.07561625 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4592 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11764 + la=0 lb=0: 1338 shell pairs + la=1 lb=0: 1654 shell pairs + la=1 lb=1: 535 shell pairs + la=2 lb=0: 600 shell pairs + la=2 lb=1: 385 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.64 + MB left = 4086.36 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.579911536714 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.192e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103839 +Total number of batches ... 1633 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8894452445714478 0.00e+00 1.57e-04 3.95e-03 1.17e-02 0.700 2.0 + 2 -639.8897669839426499 -3.22e-04 1.46e-04 3.53e-03 9.04e-03 0.700 1.6 + ***Turning on AO-DIIS*** + 3 -639.8900132293071010 -2.46e-04 1.13e-04 2.62e-03 6.54e-03 0.700 1.6 + 4 -639.8901869020911590 -1.74e-04 2.77e-04 6.23e-03 4.63e-03 0.000 1.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8905918570193307 -4.05e-04 1.09e-05 2.89e-04 1.88e-04 1.7 + *** Restarting incremental Fock matrix formation *** + 6 -639.8905919484703873 -9.15e-08 2.19e-05 7.80e-04 7.57e-05 2.0 + 7 -639.8905906549902056 1.29e-06 1.62e-05 6.35e-04 2.87e-04 1.5 + 8 -639.8905921545259616 -1.50e-06 3.92e-06 1.61e-04 2.23e-05 1.4 + 9 -639.8905920919911523 6.25e-08 2.81e-06 1.15e-04 6.04e-05 1.3 + 10 -639.8905921631313731 -7.11e-08 9.71e-07 2.87e-05 3.96e-06 1.2 + 11 -639.8905921624408393 6.91e-10 6.24e-07 2.24e-05 1.12e-05 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.89059216457792 Eh -17412.30824 eV + +Components: +Nuclear Repulsion : 805.57991153671389 Eh 21920.94383 eV +Electronic Energy : -1445.47050370129182 Eh -39333.25207 eV +One Electron Energy: -2469.08174134626688 Eh -67187.12991 eV +Two Electron Energy: 1023.61123764497518 Eh 27853.87784 eV + +Virial components: +Potential Energy : -1273.72574900358086 Eh -34659.83970 eV +Kinetic Energy : 633.83515683900293 Eh 17247.53147 eV +Virial Ratio : 2.00955364381454 + +DFT components: +N(Alpha) : 47.000025885120 electrons +N(Beta) : 47.000025885120 electrons +N(Total) : 94.000051770241 electrons +E(X) : -81.784264812074 Eh +E(C) : -3.207927422453 Eh +E(XC) : -84.992192234527 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.9053e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2375e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.2366e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8789e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1248e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3791e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 18.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025459331 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.916051495128 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) +XC gradient ... done ( 9.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000336159 0.000224722 -0.000037375 + 2 C : 0.000413212 -0.000079532 -0.000050115 + 3 N : 0.000217341 -0.000329644 -0.000047185 + 4 C : 0.000255318 0.000411858 -0.000016810 + 5 C : -0.000252525 0.000049603 0.000025452 + 6 C : -0.000489990 -0.000075149 0.000046631 + 7 N : -0.000347066 0.000009151 0.000037704 + 8 C : -0.000034792 -0.000104819 -0.000002958 + 9 N : -0.000405162 -0.000303427 0.000021685 + 10 C : 0.000120340 -0.000529506 -0.000029459 + 11 O : 0.000439105 -0.000086068 -0.000052702 + 12 O : 0.000238148 0.000474611 -0.000012560 + 13 C : -0.000395036 0.000372487 0.000074960 + 14 H : -0.000078317 0.000076553 0.000007725 + 15 H : -0.000094630 -0.000055924 0.000006767 + 16 H : 0.000034945 -0.000095329 -0.000022513 + 17 H : 0.000014548 -0.000128169 -0.000018514 + 18 H : 0.000033751 -0.000123910 0.000030385 + 19 H : -0.000082068 0.000099002 -0.000005760 + 20 H : -0.000088809 0.000092650 0.000054716 + 21 H : 0.000165531 0.000100838 -0.000010073 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0016333176 +RMS gradient ... 0.0002057787 +MAX gradient ... 0.0005295057 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.001046627 0.000085094 -0.000022687 + 2 C : 0.001531503 -0.000736292 -0.000873232 + 3 N : -0.000190365 0.000306202 -0.000535737 + 4 C : 0.000090454 0.001632008 -0.002276472 + 5 C : 0.000556619 0.000385473 0.000024146 + 6 C : 0.000897998 -0.000278774 0.000868110 + 7 N : -0.001056287 -0.000968465 0.000633141 + 8 C : -0.000887626 -0.000172699 -0.000148917 + 9 N : -0.000390380 -0.000258609 -0.000155236 + 10 C : -0.000366193 -0.000772597 0.000379572 + 11 O : -0.000273702 0.000280508 0.000497606 + 12 O : 0.000314005 -0.000645380 0.000985337 + 13 C : -0.000546007 0.002031327 0.000270775 + 14 H : 0.000422568 -0.000747787 0.000068978 + 15 H : -0.000018352 0.000277040 -0.000027173 + 16 H : -0.000016805 0.000074793 0.000115801 + 17 H : 0.000149762 0.000032534 -0.000019686 + 18 H : 0.000070956 0.000128436 -0.000138408 + 19 H : 0.000404064 -0.000234937 -0.000613948 + 20 H : 0.000010531 -0.000513384 0.000362833 + 21 H : 0.000343883 0.000095510 0.000605195 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000984114 0.0000425900 -0.0002142175 + +Norm of the Cartesian gradient ... 0.0053204687 +RMS gradient ... 0.0006703160 +MAX gradient ... 0.0022764721 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.731 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.409 sec ( 3.5%) +RI-J Coulomb gradient .... 2.248 sec ( 19.2%) +XC gradient .... 9.040 sec ( 77.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.916051495 Eh +Current gradient norm .... 0.005320469 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.994453956 +Lowest eigenvalues of augmented Hessian: + -0.000165358 0.005905968 0.014120830 0.016876877 0.017658414 +Length of the computed step .... 0.105759398 +The final length of the internal step .... 0.105759398 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0103210604 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0167858887 RMS(Int)= 1.4982596022 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000083604 +Previously predicted energy change .... -0.000170429 +Actually observed energy change .... -0.000148714 +Ratio of predicted to observed change .... 0.872585670 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001487136 0.0000050000 NO + RMS gradient 0.0003663216 0.0001000000 NO + MAX gradient 0.0010262715 0.0003000000 NO + RMS step 0.0103210604 0.0020000000 NO + MAX step 0.0336816082 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0009 Max(Angles) 0.24 + Max(Dihed) 1.93 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4068 0.000694 0.0001 1.4069 + 2. B(N 2,C 1) 1.4030 0.000629 -0.0006 1.4024 + 3. B(C 3,N 0) 1.4145 0.000095 0.0007 1.4152 + 4. B(C 4,C 3) 1.4438 0.000660 -0.0005 1.4433 + 5. B(C 5,C 4) 1.3992 0.000543 -0.0002 1.3989 + 6. B(C 5,N 2) 1.3806 0.000354 -0.0006 1.3801 + 7. B(N 6,C 4) 1.3871 0.001003 -0.0009 1.3862 + 8. B(C 7,N 6) 1.3658 0.000077 0.0002 1.3660 + 9. B(N 8,C 7) 1.3354 0.000474 -0.0001 1.3354 + 10. B(N 8,C 5) 1.3616 0.001000 -0.0006 1.3610 + 11. B(C 9,N 2) 1.4574 0.000512 -0.0007 1.4567 + 12. B(O 10,C 1) 1.2230 -0.000409 0.0001 1.2231 + 13. B(O 11,C 3) 1.2295 -0.000591 -0.0001 1.2294 + 14. B(C 12,N 6) 1.4551 0.000360 -0.0003 1.4547 + 15. B(H 13,C 12) 1.1052 -0.000350 -0.0001 1.1051 + 16. B(H 14,C 7) 1.0983 -0.000014 -0.0001 1.0982 + 17. B(H 15,C 9) 1.1050 -0.000106 0.0002 1.1051 + 18. B(H 16,C 9) 1.1041 -0.000143 0.0001 1.1042 + 19. B(H 17,C 9) 1.1098 -0.000151 0.0000 1.1098 + 20. B(H 18,C 12) 1.1058 0.000402 0.0003 1.1062 + 21. B(H 19,C 12) 1.1087 0.000159 -0.0001 1.1086 + 22. B(H 20,N 0) 1.0244 0.000317 -0.0005 1.0239 + 23. A(C 1,N 0,C 3) 130.78 0.000597 -0.20 130.58 + 24. A(C 3,N 0,H 20) 115.51 -0.000261 0.13 115.64 + 25. A(C 1,N 0,H 20) 113.65 -0.000348 0.13 113.78 + 26. A(N 0,C 1,N 2) 114.85 -0.000416 0.11 114.95 + 27. A(N 0,C 1,O 10) 122.30 0.000036 -0.07 122.23 + 28. A(N 2,C 1,O 10) 122.85 0.000380 -0.12 122.74 + 29. A(C 1,N 2,C 9) 118.81 0.000170 0.20 119.01 + 30. A(C 5,N 2,C 9) 121.32 -0.000203 0.23 121.55 + 31. A(C 1,N 2,C 5) 119.75 0.000015 0.04 119.79 + 32. A(N 0,C 3,C 4) 109.10 -0.000313 0.09 109.19 + 33. A(C 4,C 3,O 11) 128.65 0.000365 -0.04 128.62 + 34. A(N 0,C 3,O 11) 122.24 -0.000066 -0.09 122.15 + 35. A(C 3,C 4,N 6) 131.62 0.000244 0.01 131.63 + 36. A(C 3,C 4,C 5) 123.34 -0.000019 -0.03 123.31 + 37. A(C 5,C 4,N 6) 105.04 -0.000223 0.02 105.06 + 38. A(N 2,C 5,C 4) 122.15 0.000135 0.02 122.17 + 39. A(C 4,C 5,N 8) 111.50 -0.000252 0.00 111.50 + 40. A(N 2,C 5,N 8) 126.35 0.000116 -0.02 126.33 + 41. A(C 7,N 6,C 12) 128.24 0.000094 -0.01 128.23 + 42. A(C 4,N 6,C 12) 125.77 -0.000538 0.00 125.78 + 43. A(C 4,N 6,C 7) 105.94 0.000446 -0.00 105.94 + 44. A(N 6,C 7,N 8) 113.51 -0.000326 -0.03 113.48 + 45. A(N 8,C 7,H 14) 125.14 0.000447 0.01 125.15 + 46. A(N 6,C 7,H 14) 121.35 -0.000120 0.01 121.36 + 47. A(C 5,N 8,C 7) 104.01 0.000354 0.00 104.02 + 48. A(H 16,C 9,H 17) 109.21 0.000066 -0.08 109.13 + 49. A(H 15,C 9,H 17) 108.18 0.000010 0.01 108.19 + 50. A(N 2,C 9,H 17) 111.04 -0.000109 -0.00 111.03 + 51. A(H 15,C 9,H 16) 111.18 0.000018 0.04 111.22 + 52. A(N 2,C 9,H 16) 108.23 0.000098 0.01 108.24 + 53. A(N 2,C 9,H 15) 109.03 -0.000086 0.02 109.05 + 54. A(N 6,C 12,H 18) 109.47 -0.000541 -0.05 109.41 + 55. A(N 6,C 12,H 13) 108.63 -0.001026 0.24 108.88 + 56. A(H 18,C 12,H 19) 108.31 0.000839 -0.17 108.14 + 57. A(H 13,C 12,H 19) 109.49 0.000444 0.00 109.49 + 58. A(N 6,C 12,H 19) 110.56 -0.000421 0.01 110.58 + 59. A(H 13,C 12,H 18) 110.38 0.000715 -0.09 110.30 + 60. D(O 10,C 1,N 0,C 3) -177.86 0.000253 -1.61 -179.47 + 61. D(N 2,C 1,N 0,C 3) 2.04 -0.000222 -0.81 1.23 + 62. D(O 10,C 1,N 0,H 20) -0.82 -0.000072 0.36 -0.46 + 63. D(N 2,C 1,N 0,H 20) 179.08 -0.000547 1.17 180.24 + 64. D(C 9,N 2,C 1,N 0) -178.46 0.000270 -1.28 -179.74 + 65. D(C 9,N 2,C 1,O 10) 1.44 -0.000209 -0.49 0.95 + 66. D(C 5,N 2,C 1,O 10) 177.55 -0.000508 1.93 179.48 + 67. D(C 5,N 2,C 1,N 0) -2.35 -0.000029 1.13 -1.22 + 68. D(O 11,C 3,N 0,H 20) 1.50 -0.000208 -0.29 1.21 + 69. D(O 11,C 3,N 0,C 1) 178.49 -0.000539 1.70 180.19 + 70. D(C 4,C 3,N 0,C 1) -0.61 0.000352 0.10 -0.50 + 71. D(C 4,C 3,N 0,H 20) -177.60 0.000683 -1.89 -179.49 + 72. D(N 6,C 4,C 3,N 0) -179.65 -0.000463 0.87 -178.78 + 73. D(C 5,C 4,C 3,O 11) -179.51 0.000712 -1.45 -180.96 + 74. D(C 5,C 4,C 3,N 0) -0.49 -0.000259 0.26 -0.23 + 75. D(N 6,C 4,C 3,O 11) 1.33 0.000507 -0.84 0.49 + 76. D(N 8,C 5,C 4,N 6) 0.24 0.000238 -0.35 -0.10 + 77. D(N 2,C 5,C 4,N 6) 179.36 0.000223 -0.23 179.13 + 78. D(N 2,C 5,C 4,C 3) 0.01 0.000062 0.25 0.26 + 79. D(N 8,C 5,N 2,C 9) -3.48 -0.000202 1.62 -1.86 + 80. D(N 8,C 5,N 2,C 1) -179.49 0.000089 -0.82 -180.31 + 81. D(N 8,C 5,C 4,C 3) -179.11 0.000076 0.13 -178.98 + 82. D(C 4,C 5,N 2,C 9) 177.54 -0.000182 1.48 179.02 + 83. D(C 4,C 5,N 2,C 1) 1.54 0.000109 -0.97 0.57 + 84. D(C 12,N 6,C 4,C 5) 177.54 -0.000163 0.24 177.78 + 85. D(C 12,N 6,C 4,C 3) -3.18 0.000014 -0.29 -3.47 + 86. D(C 7,N 6,C 4,C 5) -0.16 -0.000235 0.35 0.19 + 87. D(C 7,N 6,C 4,C 3) 179.12 -0.000057 -0.18 178.94 + 88. D(H 14,C 7,N 6,C 4) -179.88 0.000095 -0.15 -180.03 + 89. D(N 8,C 7,N 6,C 12) -177.60 0.000112 -0.12 -177.72 + 90. D(N 8,C 7,N 6,C 4) 0.02 0.000166 -0.22 -0.19 + 91. D(H 14,C 7,N 6,C 12) 2.50 0.000041 -0.06 2.44 + 92. D(C 5,N 8,C 7,H 14) -179.98 0.000055 -0.06 -180.04 + 93. D(C 5,N 8,C 7,N 6) 0.12 -0.000019 -0.00 0.12 + 94. D(C 7,N 8,C 5,C 4) -0.23 -0.000140 0.23 0.00 + 95. D(C 7,N 8,C 5,N 2) -179.30 -0.000125 0.10 -179.20 + 96. D(H 17,C 9,N 2,C 1) 79.03 -0.000184 0.99 80.03 + 97. D(H 16,C 9,N 2,C 5) 22.84 0.000188 -1.55 21.29 + 98. D(H 16,C 9,N 2,C 1) -161.11 -0.000107 0.90 -160.21 + 99. D(H 15,C 9,N 2,C 5) 143.90 0.000218 -1.48 142.42 + 100. D(H 15,C 9,N 2,C 1) -40.06 -0.000076 0.96 -39.09 + 101. D(H 19,C 12,N 6,C 4) -74.16 -0.000352 0.25 -73.91 + 102. D(H 18,C 12,N 6,C 7) -137.74 0.000174 -0.11 -137.85 + 103. D(H 18,C 12,N 6,C 4) 45.08 0.000084 0.01 45.08 + 104. D(H 13,C 12,N 6,C 7) -17.14 0.000094 -0.08 -17.22 + 105. D(H 13,C 12,N 6,C 4) 165.67 0.000004 0.04 165.72 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.770 %) +Internal coordinates : 0.000 s ( 0.944 %) +B/P matrices and projection : 0.001 s (34.319 %) +Hessian update/contruction : 0.001 s (13.022 %) +Making the step : 0.001 s (26.590 %) +Converting the step to Cartesian: 0.000 s ( 3.504 %) +Storing new data : 0.000 s ( 1.392 %) +Checking convergence : 0.000 s ( 1.963 %) +Final printing : 0.001 s (17.495 %) +Total time : 0.004 s + +Time for energy+gradient : 31.898 s +Time for complete geometry iter : 31.932 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.486889 0.624986 -0.145992 + C 1.694568 -0.764535 -0.219009 + N 0.531640 -1.543293 -0.128594 + C 0.296331 1.370079 0.027584 + C -0.821740 0.462609 0.123923 + C -0.691510 -0.928030 0.044914 + N -2.180952 0.689037 0.274639 + C -2.768267 -0.544185 0.281253 + N -1.898960 -1.548312 0.142722 + C 0.650158 -2.993979 -0.188351 + O 2.807236 -1.251282 -0.363803 + O 0.293083 2.598893 0.066837 + C -2.812814 1.988010 0.446901 + H -3.900476 1.881339 0.282820 + H -3.855118 -0.659078 0.389389 + H 1.418176 -3.262633 -0.936218 + H -0.335640 -3.410314 -0.460668 + H 0.961791 -3.408905 0.792636 + H -2.383707 2.704756 -0.278162 + H -2.629141 2.378433 1.468060 + H 2.347411 1.175290 -0.217681 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.809814 1.181052 -0.275884 + 1 C 6.0000 0 12.011 3.202270 -1.444762 -0.413867 + 2 N 7.0000 0 14.007 1.004653 -2.916401 -0.243008 + 3 C 6.0000 0 12.011 0.559985 2.589075 0.052126 + 4 C 6.0000 0 12.011 -1.552864 0.874204 0.234181 + 5 C 6.0000 0 12.011 -1.306765 -1.753722 0.084876 + 6 N 7.0000 0 14.007 -4.121401 1.302091 0.518993 + 7 C 6.0000 0 12.011 -5.231267 -1.028361 0.531492 + 8 N 7.0000 0 14.007 -3.588515 -2.925885 0.269706 + 9 C 6.0000 0 12.011 1.228620 -5.657801 -0.355931 + 10 O 8.0000 0 15.999 5.304908 -2.364580 -0.687488 + 11 O 8.0000 0 15.999 0.553847 4.911195 0.126303 + 12 C 6.0000 0 12.011 -5.315448 3.756795 0.844520 + 13 H 1.0000 0 1.008 -7.370831 3.555216 0.534453 + 14 H 1.0000 0 1.008 -7.285118 -1.245476 0.735839 + 15 H 1.0000 0 1.008 2.679964 -6.165483 -1.769196 + 16 H 1.0000 0 1.008 -0.634269 -6.444560 -0.870537 + 17 H 1.0000 0 1.008 1.817522 -6.441897 1.497864 + 18 H 1.0000 0 1.008 -4.504553 5.111249 -0.525650 + 19 H 1.0000 0 1.008 -4.968357 4.494586 2.774230 + 20 H 1.0000 0 1.008 4.435964 2.220976 -0.411357 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.406851343074 0.00000000 0.00000000 + N 2 1 0 1.402512571120 115.00329223 0.00000000 + C 1 2 3 1.415175485013 130.58476133 1.25234982 + C 4 1 2 1.443214308208 109.20068619 359.49420454 + C 3 2 1 1.380126940103 119.69832901 358.80993157 + N 5 4 1 1.386160371807 131.62056265 181.18242820 + C 7 5 4 1.365950150635 105.94170592 178.92123685 + N 8 7 5 1.335348546062 113.48326468 359.79708939 + C 3 2 1 1.456745904875 118.87136336 180.28500929 + O 2 1 3 1.223077137722 122.24255500 179.31417071 + O 4 1 2 1.229444307698 122.16579523 180.15550699 + C 7 5 4 1.454735614556 125.77742220 356.52173207 + H 13 7 5 1.105128657438 108.88766930 165.72076792 + H 8 7 5 1.098243587284 121.36139688 179.96177065 + H 10 3 2 1.105139149997 109.04938756 320.91114687 + H 10 3 2 1.104214296274 108.23749536 199.78868659 + H 10 3 2 1.109780611246 111.03336875 80.02719834 + H 13 7 5 1.106152783149 109.41876564 45.09008331 + H 13 7 5 1.108571620514 110.58447117 286.07724488 + H 1 2 3 1.023949340653 113.77337985 180.23220608 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.658563749550 0.00000000 0.00000000 + N 2 1 0 2.650364658798 115.00329223 0.00000000 + C 1 2 3 2.674294098114 130.58476133 1.25234982 + C 4 1 2 2.727279795069 109.20068619 359.49420454 + C 3 2 1 2.608061946842 119.69832901 358.80993157 + N 5 4 1 2.619463480411 131.62056265 181.18242820 + C 7 5 4 2.581271697289 105.94170592 178.92123685 + N 8 7 5 2.523443045386 113.48326468 359.79708939 + C 3 2 1 2.752850806926 118.87136336 180.28500929 + O 2 1 3 2.311280830955 122.24255500 179.31417071 + O 4 1 2 2.323313038457 122.16579523 180.15550699 + C 7 5 4 2.749051908772 125.77742220 356.52173207 + H 13 7 5 2.088390505306 108.88766930 165.72076792 + H 8 7 5 2.075379608301 121.36139688 179.96177065 + H 10 3 2 2.088410333369 109.04938756 320.91114687 + H 10 3 2 2.086662613119 108.23749536 199.78868659 + H 10 3 2 2.097181423990 111.03336875 80.02719834 + H 13 7 5 2.090325822426 109.41876564 45.09008331 + H 13 7 5 2.094896762608 110.58447117 286.07724488 + H 1 2 3 1.934983828843 113.77337985 180.23220608 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4593 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11765 + la=0 lb=0: 1339 shell pairs + la=1 lb=0: 1654 shell pairs + la=1 lb=1: 535 shell pairs + la=2 lb=0: 601 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.64 + MB left = 4086.36 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.725462389662 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.169e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103838 +Total number of batches ... 1632 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8894883835071141 0.00e+00 1.20e-04 3.29e-03 1.32e-02 0.700 2.2 + 2 -639.8898177551002391 -3.29e-04 1.10e-04 3.16e-03 1.02e-02 0.700 1.7 + ***Turning on AO-DIIS*** + 3 -639.8900692852412249 -2.52e-04 8.28e-05 2.45e-03 7.44e-03 0.700 1.6 + 4 -639.8902468065639368 -1.78e-04 2.00e-04 5.99e-03 5.28e-03 0.000 1.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8906610489527793 -4.14e-04 9.43e-06 3.03e-04 1.91e-04 1.6 + *** Restarting incremental Fock matrix formation *** + 6 -639.8906610880376320 -3.91e-08 2.35e-05 8.39e-04 9.88e-05 1.8 + 7 -639.8906588108211508 2.28e-06 1.84e-05 6.36e-04 3.37e-04 1.3 + 8 -639.8906613759943411 -2.57e-06 3.68e-06 9.76e-05 1.72e-05 1.3 + 9 -639.8906613349645340 4.10e-08 2.65e-06 7.63e-05 4.83e-05 1.2 + 10 -639.8906613814017419 -4.64e-08 1.08e-06 3.06e-05 4.95e-06 1.2 + 11 -639.8906613803926575 1.01e-09 6.51e-07 2.03e-05 8.18e-06 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.89066138547719 Eh -17412.31012 eV + +Components: +Nuclear Repulsion : 805.72546238966152 Eh 21924.90447 eV +Electronic Energy : -1445.61612377513870 Eh -39337.21459 eV +One Electron Energy: -2469.37093898160674 Eh -67194.99938 eV +Two Electron Energy: 1023.75481520646804 Eh 27857.78478 eV + +Virial components: +Potential Energy : -1273.73236072628242 Eh -34660.01962 eV +Kinetic Energy : 633.84169934080535 Eh 17247.70950 eV +Virial Ratio : 2.00954333242979 + +DFT components: +N(Alpha) : 47.000027483025 electrons +N(Beta) : 47.000027483025 electrons +N(Total) : 94.000054966050 electrons +E(X) : -81.786037638440 Eh +E(C) : -3.208106387877 Eh +E(XC) : -84.994144026317 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.0091e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0325e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.5137e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9103e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.1777e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.5308e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 18.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025463989 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.916125374859 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec) +XC gradient ... done ( 9.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000337166 0.000224702 -0.000031027 + 2 C : 0.000412505 -0.000079450 -0.000049853 + 3 N : 0.000217913 -0.000330199 -0.000040946 + 4 C : 0.000255368 0.000411411 -0.000013737 + 5 C : -0.000255588 0.000047532 0.000028464 + 6 C : -0.000496791 -0.000072407 0.000049084 + 7 N : -0.000345593 0.000007574 0.000037533 + 8 C : -0.000025615 -0.000104756 -0.000001712 + 9 N : -0.000404363 -0.000303246 0.000024943 + 10 C : 0.000120015 -0.000529188 -0.000033625 + 11 O : 0.000438400 -0.000086118 -0.000057463 + 12 O : 0.000237343 0.000474871 -0.000015387 + 13 C : -0.000395199 0.000372856 0.000070937 + 14 H : -0.000078509 0.000076590 0.000006711 + 15 H : -0.000094514 -0.000055932 0.000006474 + 16 H : 0.000035293 -0.000095192 -0.000023450 + 17 H : 0.000014394 -0.000128270 -0.000019181 + 18 H : 0.000033380 -0.000123735 0.000029180 + 19 H : -0.000081872 0.000098888 -0.000006711 + 20 H : -0.000089175 0.000092873 0.000053763 + 21 H : 0.000165442 0.000101197 -0.000013997 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0016347337 +RMS gradient ... 0.0002059571 +MAX gradient ... 0.0005291884 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000508839 0.000823493 -0.000969003 + 2 C : 0.000639235 -0.000731524 0.000759785 + 3 N : -0.000048567 -0.000420860 -0.000106757 + 4 C : -0.000379294 0.001052252 0.001177245 + 5 C : -0.000234615 0.000516666 -0.000338901 + 6 C : 0.000851257 -0.000026534 -0.000115349 + 7 N : -0.000101881 -0.000781074 -0.000103808 + 8 C : -0.000830101 -0.000331692 0.000110948 + 9 N : 0.000090968 -0.000007502 0.000074320 + 10 C : -0.000366969 -0.000321460 -0.000075399 + 11 O : -0.000627894 0.000301209 -0.000262689 + 12 O : 0.000272207 -0.000813589 -0.000367924 + 13 C : -0.000924333 0.001205781 0.000379806 + 14 H : 0.000364506 -0.000343808 0.000063918 + 15 H : 0.000035372 0.000259262 0.000010208 + 16 H : 0.000019403 0.000039921 0.000066784 + 17 H : 0.000122255 -0.000018053 0.000013357 + 18 H : 0.000004543 0.000126419 -0.000078627 + 19 H : 0.000457584 -0.000082801 -0.000639036 + 20 H : 0.000106048 -0.000416347 0.000202810 + 21 H : 0.000041436 -0.000029759 0.000198311 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000997842 0.0000304272 -0.0002442091 + +Norm of the Cartesian gradient ... 0.0037734024 +RMS gradient ... 0.0004754040 +MAX gradient ... 0.0012057812 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.725 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.419 sec ( 3.6%) +RI-J Coulomb gradient .... 2.254 sec ( 19.2%) +XC gradient .... 9.016 sec ( 76.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.916125375 Eh +Current gradient norm .... 0.003773402 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999733530 +Lowest eigenvalues of augmented Hessian: + -0.000027487 0.006116054 0.014118080 0.016010013 0.017151828 +Length of the computed step .... 0.023090121 +The final length of the internal step .... 0.023090121 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0022533651 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0024658088 RMS(Int)= 0.0022494155 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000013751 +Previously predicted energy change .... -0.000083604 +Actually observed energy change .... -0.000073880 +Ratio of predicted to observed change .... 0.883690161 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000738797 0.0000050000 NO + RMS gradient 0.0002547699 0.0001000000 NO + MAX gradient 0.0008249470 0.0003000000 NO + RMS step 0.0022533651 0.0020000000 NO + MAX step 0.0123711198 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0008 Max(Angles) 0.19 + Max(Dihed) 0.71 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4069 0.000759 -0.0007 1.4061 + 2. B(N 2,C 1) 1.4025 0.000266 -0.0002 1.4023 + 3. B(C 3,N 0) 1.4152 0.000454 -0.0004 1.4148 + 4. B(C 4,C 3) 1.4432 0.000410 -0.0004 1.4428 + 5. B(C 5,C 4) 1.3990 0.000356 -0.0004 1.3986 + 6. B(C 5,N 2) 1.3801 -0.000054 0.0002 1.3803 + 7. B(N 6,C 4) 1.3862 0.000290 -0.0002 1.3859 + 8. B(C 7,N 6) 1.3660 0.000108 -0.0000 1.3659 + 9. B(N 8,C 7) 1.3353 0.000289 -0.0002 1.3352 + 10. B(N 8,C 5) 1.3610 0.000441 -0.0004 1.3606 + 11. B(C 9,N 2) 1.4567 0.000154 -0.0001 1.4566 + 12. B(O 10,C 1) 1.2231 -0.000660 0.0004 1.2234 + 13. B(O 11,C 3) 1.2294 -0.000825 0.0004 1.2299 + 14. B(C 12,N 6) 1.4547 0.000320 -0.0006 1.4541 + 15. B(H 13,C 12) 1.1051 -0.000333 0.0004 1.1055 + 16. B(H 14,C 7) 1.0982 -0.000061 0.0001 1.0983 + 17. B(H 15,C 9) 1.1051 -0.000039 0.0000 1.1052 + 18. B(H 16,C 9) 1.1042 -0.000108 0.0001 1.1044 + 19. B(H 17,C 9) 1.1098 -0.000117 0.0001 1.1099 + 20. B(H 18,C 12) 1.1062 0.000540 -0.0008 1.1054 + 21. B(H 19,C 12) 1.1086 0.000057 -0.0000 1.1086 + 22. B(H 20,N 0) 1.0239 0.000005 -0.0000 1.0239 + 23. A(C 1,N 0,C 3) 130.58 -0.000217 0.02 130.60 + 24. A(C 3,N 0,H 20) 115.63 0.000133 -0.02 115.62 + 25. A(C 1,N 0,H 20) 113.77 0.000083 0.00 113.77 + 26. A(N 0,C 1,N 2) 115.00 0.000181 0.03 115.03 + 27. A(N 0,C 1,O 10) 122.24 -0.000126 0.01 122.25 + 28. A(N 2,C 1,O 10) 122.75 -0.000058 -0.01 122.74 + 29. A(C 1,N 2,C 9) 118.87 0.000273 -0.03 118.84 + 30. A(C 5,N 2,C 9) 121.41 -0.000052 0.01 121.43 + 31. A(C 1,N 2,C 5) 119.70 -0.000220 0.04 119.74 + 32. A(N 0,C 3,C 4) 109.20 0.000002 0.04 109.24 + 33. A(C 4,C 3,O 11) 128.63 0.000353 -0.06 128.56 + 34. A(N 0,C 3,O 11) 122.17 -0.000358 0.03 122.20 + 35. A(C 3,C 4,N 6) 131.62 0.000246 -0.04 131.58 + 36. A(C 3,C 4,C 5) 123.31 -0.000112 0.02 123.33 + 37. A(C 5,C 4,N 6) 105.06 -0.000133 0.02 105.08 + 38. A(N 2,C 5,C 4) 122.19 0.000365 -0.05 122.14 + 39. A(C 4,C 5,N 8) 111.49 -0.000191 0.02 111.51 + 40. A(N 2,C 5,N 8) 126.31 -0.000174 0.03 126.34 + 41. A(C 7,N 6,C 12) 128.23 0.000082 -0.04 128.19 + 42. A(C 4,N 6,C 12) 125.78 -0.000479 0.08 125.86 + 43. A(C 4,N 6,C 7) 105.94 0.000396 -0.05 105.89 + 44. A(N 6,C 7,N 8) 113.48 -0.000385 0.04 113.52 + 45. A(N 8,C 7,H 14) 125.16 0.000454 -0.08 125.07 + 46. A(N 6,C 7,H 14) 121.36 -0.000069 0.04 121.40 + 47. A(C 5,N 8,C 7) 104.02 0.000313 -0.03 103.99 + 48. A(H 16,C 9,H 17) 109.13 0.000046 -0.01 109.12 + 49. A(H 15,C 9,H 17) 108.19 0.000006 0.01 108.20 + 50. A(N 2,C 9,H 17) 111.03 -0.000156 0.04 111.07 + 51. A(H 15,C 9,H 16) 111.22 0.000003 -0.03 111.19 + 52. A(N 2,C 9,H 16) 108.24 0.000159 -0.03 108.21 + 53. A(N 2,C 9,H 15) 109.05 -0.000061 0.02 109.07 + 54. A(N 6,C 12,H 18) 109.42 -0.000613 0.12 109.54 + 55. A(N 6,C 12,H 13) 108.89 -0.000372 0.12 109.01 + 56. A(H 18,C 12,H 19) 108.14 0.000642 -0.19 107.95 + 57. A(H 13,C 12,H 19) 109.50 0.000329 -0.06 109.44 + 58. A(N 6,C 12,H 19) 110.58 -0.000445 0.10 110.68 + 59. A(H 13,C 12,H 18) 110.31 0.000466 -0.12 110.18 + 60. D(O 10,C 1,N 0,C 3) -179.43 -0.000066 0.17 -179.26 + 61. D(N 2,C 1,N 0,C 3) 1.25 0.000190 -0.25 1.01 + 62. D(O 10,C 1,N 0,H 20) -0.45 -0.000233 0.71 0.26 + 63. D(N 2,C 1,N 0,H 20) -179.77 0.000023 0.29 -179.47 + 64. D(C 9,N 2,C 1,N 0) -179.71 -0.000094 0.21 -179.50 + 65. D(C 9,N 2,C 1,O 10) 0.97 0.000164 -0.20 0.78 + 66. D(C 5,N 2,C 1,O 10) 179.50 0.000204 -0.37 179.13 + 67. D(C 5,N 2,C 1,N 0) -1.19 -0.000055 0.04 -1.15 + 68. D(O 11,C 3,N 0,H 20) 1.19 0.000221 -0.44 0.75 + 69. D(O 11,C 3,N 0,C 1) -179.84 0.000051 0.10 -179.74 + 70. D(C 4,C 3,N 0,C 1) -0.51 -0.000239 0.35 -0.16 + 71. D(C 4,C 3,N 0,H 20) -179.47 -0.000069 -0.19 -179.66 + 72. D(N 6,C 4,C 3,N 0) -178.82 0.000159 -0.16 -178.97 + 73. D(C 5,C 4,C 3,O 11) 179.01 -0.000143 -0.04 178.96 + 74. D(C 5,C 4,C 3,N 0) -0.28 0.000177 -0.31 -0.59 + 75. D(N 6,C 4,C 3,O 11) 0.47 -0.000161 0.11 0.57 + 76. D(N 8,C 5,C 4,N 6) -0.12 -0.000057 -0.01 -0.13 + 77. D(N 2,C 5,C 4,N 6) 179.10 -0.000069 0.00 179.10 + 78. D(N 2,C 5,C 4,C 3) 0.23 -0.000088 0.12 0.35 + 79. D(N 8,C 5,N 2,C 9) -1.84 0.000048 -0.15 -1.99 + 80. D(N 8,C 5,N 2,C 1) 179.67 0.000003 0.05 179.72 + 81. D(N 8,C 5,C 4,C 3) -178.99 -0.000076 0.11 -178.88 + 82. D(C 4,C 5,N 2,C 9) 179.06 0.000061 -0.16 178.90 + 83. D(C 4,C 5,N 2,C 1) 0.57 0.000016 0.04 0.61 + 84. D(C 12,N 6,C 4,C 5) 177.79 0.000043 -0.01 177.77 + 85. D(C 12,N 6,C 4,C 3) -3.48 0.000057 -0.15 -3.62 + 86. D(C 7,N 6,C 4,C 5) 0.19 0.000059 0.01 0.20 + 87. D(C 7,N 6,C 4,C 3) 178.92 0.000074 -0.12 178.80 + 88. D(H 14,C 7,N 6,C 4) 179.96 -0.000025 -0.02 179.94 + 89. D(N 8,C 7,N 6,C 12) -177.72 -0.000009 0.01 -177.72 + 90. D(N 8,C 7,N 6,C 4) -0.20 -0.000044 -0.01 -0.22 + 91. D(H 14,C 7,N 6,C 12) 2.44 0.000010 0.01 2.45 + 92. D(C 5,N 8,C 7,H 14) 179.95 -0.000013 0.01 179.97 + 93. D(C 5,N 8,C 7,N 6) 0.13 0.000008 0.01 0.14 + 94. D(C 7,N 8,C 5,C 4) 0.00 0.000031 -0.00 -0.00 + 95. D(C 7,N 8,C 5,N 2) -179.18 0.000038 -0.01 -179.19 + 96. D(H 17,C 9,N 2,C 1) 80.03 -0.000044 -0.11 79.92 + 97. D(H 16,C 9,N 2,C 5) 21.29 -0.000018 0.04 21.33 + 98. D(H 16,C 9,N 2,C 1) -160.21 0.000019 -0.12 -160.33 + 99. D(H 15,C 9,N 2,C 5) 142.41 0.000045 0.01 142.42 + 100. D(H 15,C 9,N 2,C 1) -39.09 0.000082 -0.16 -39.24 + 101. D(H 19,C 12,N 6,C 4) -73.92 -0.000072 0.05 -73.87 + 102. D(H 18,C 12,N 6,C 7) -137.85 0.000045 -0.08 -137.93 + 103. D(H 18,C 12,N 6,C 4) 45.09 0.000063 -0.05 45.04 + 104. D(H 13,C 12,N 6,C 7) -17.22 0.000015 -0.06 -17.28 + 105. D(H 13,C 12,N 6,C 4) 165.72 0.000033 -0.03 165.69 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.431 %) +Internal coordinates : 0.000 s ( 1.140 %) +B/P matrices and projection : 0.001 s (30.494 %) +Hessian update/contruction : 0.001 s (12.877 %) +Making the step : 0.001 s (28.102 %) +Converting the step to Cartesian: 0.000 s ( 3.689 %) +Storing new data : 0.000 s ( 1.878 %) +Checking convergence : 0.000 s ( 1.654 %) +Final printing : 0.001 s (18.668 %) +Total time : 0.004 s + +Time for energy+gradient : 31.618 s +Time for complete geometry iter : 31.656 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.486859 0.624090 -0.144735 + C 1.694217 -0.764575 -0.219790 + N 0.531316 -1.543194 -0.130644 + C 0.296141 1.368951 0.025218 + C -0.821599 0.461946 0.123315 + C -0.692227 -0.928365 0.043227 + N -2.180337 0.689554 0.274410 + C -2.767793 -0.543600 0.280301 + N -1.899501 -1.548241 0.140772 + C 0.650961 -2.993740 -0.188193 + O 2.807870 -1.251867 -0.358022 + O 0.291976 2.598161 0.064930 + C -2.812520 1.987491 0.448120 + H -3.900733 1.882954 0.283725 + H -3.854615 -0.659210 0.388780 + H 1.418575 -3.263289 -0.936203 + H -0.334892 -3.410807 -0.459795 + H 0.962845 -3.407678 0.793299 + H -2.384948 2.706741 -0.274143 + H -2.629436 2.378797 1.469026 + H 2.346799 1.174767 -0.220399 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.809757 1.179360 -0.273509 + 1 C 6.0000 0 12.011 3.201607 -1.444837 -0.415342 + 2 N 7.0000 0 14.007 1.004042 -2.916214 -0.246882 + 3 C 6.0000 0 12.011 0.559625 2.586943 0.047656 + 4 C 6.0000 0 12.011 -1.552596 0.872952 0.233032 + 5 C 6.0000 0 12.011 -1.308119 -1.754356 0.081687 + 6 N 7.0000 0 14.007 -4.120240 1.303068 0.518560 + 7 C 6.0000 0 12.011 -5.230370 -1.027255 0.529692 + 8 N 7.0000 0 14.007 -3.589537 -2.925752 0.266021 + 9 C 6.0000 0 12.011 1.230138 -5.657349 -0.355633 + 10 O 8.0000 0 15.999 5.306106 -2.365687 -0.676563 + 11 O 8.0000 0 15.999 0.551754 4.909813 0.122700 + 12 C 6.0000 0 12.011 -5.314893 3.755814 0.846824 + 13 H 1.0000 0 1.008 -7.371318 3.558267 0.536162 + 14 H 1.0000 0 1.008 -7.284167 -1.245726 0.734689 + 15 H 1.0000 0 1.008 2.680719 -6.166722 -1.769167 + 16 H 1.0000 0 1.008 -0.632853 -6.445492 -0.868887 + 17 H 1.0000 0 1.008 1.819513 -6.439578 1.499119 + 18 H 1.0000 0 1.008 -4.506899 5.114999 -0.518055 + 19 H 1.0000 0 1.008 -4.968914 4.495275 2.776057 + 20 H 1.0000 0 1.008 4.434807 2.219987 -0.416494 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.406065981553 0.00000000 0.00000000 + N 2 1 0 1.402331990082 115.00343938 0.00000000 + C 1 2 3 1.414748124333 130.58042381 1.00455776 + C 4 1 2 1.442782716738 109.22135651 359.85633170 + C 3 2 1 1.380327189798 119.72024622 358.83410049 + N 5 4 1 1.385931422676 131.58125357 181.04391775 + C 7 5 4 1.365945465932 105.89304589 178.80533632 + N 8 7 5 1.335178766400 113.52540631 359.78504688 + C 3 2 1 1.456609343651 118.83533051 180.48673215 + O 2 1 3 1.223431638868 122.25193232 179.71865594 + O 4 1 2 1.229858729104 122.20489963 180.28259916 + C 7 5 4 1.454122123342 125.86191014 356.37926696 + H 13 7 5 1.105514169168 109.01290091 165.68925216 + H 8 7 5 1.098324404283 121.40080350 179.94479693 + H 10 3 2 1.105172596696 109.06699214 320.74753833 + H 10 3 2 1.104363263733 108.20834737 199.66294311 + H 10 3 2 1.109929135955 111.07146143 79.91524775 + H 13 7 5 1.105351230893 109.54693220 45.04482277 + H 13 7 5 1.108552982411 110.68852079 286.12046997 + H 1 2 3 1.023946124065 113.78746593 180.53318758 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.657079631359 0.00000000 0.00000000 + N 2 1 0 2.650023410091 115.00343938 0.00000000 + C 1 2 3 2.673486503468 130.58042381 1.00455776 + C 4 1 2 2.726464205390 109.22135651 359.85633170 + C 3 2 1 2.608440363923 119.72024622 358.83410049 + N 5 4 1 2.619030829253 131.58125357 181.04391775 + C 7 5 4 2.581262844483 105.89304589 178.80533632 + N 8 7 5 2.523122208323 113.52540631 359.78504688 + C 3 2 1 2.752592743612 118.83533051 180.48673215 + O 2 1 3 2.311950741036 122.25193232 179.71865594 + O 4 1 2 2.324096181419 122.20489963 180.28259916 + C 7 5 4 2.747892578393 125.86191014 356.37926696 + H 13 7 5 2.089119016897 109.01290091 165.68925216 + H 8 7 5 2.075532330297 121.40080350 179.94479693 + H 10 3 2 2.088473538471 109.06699214 320.74753833 + H 10 3 2 2.086944120820 108.20834737 199.66294311 + H 10 3 2 2.097462095015 111.07146143 79.91524775 + H 13 7 5 2.088811108180 109.54693220 45.04482277 + H 13 7 5 2.094861541698 110.68852079 286.12046997 + H 1 2 3 1.934977750372 113.78746593 180.53318758 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4592 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11766 + la=0 lb=0: 1339 shell pairs + la=1 lb=0: 1654 shell pairs + la=1 lb=1: 535 shell pairs + la=2 lb=0: 600 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.64 + MB left = 4086.36 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.811380160268 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.163e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103836 +Total number of batches ... 1632 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -639.8906462332496403 0.00e+00 1.03e-04 2.70e-03 2.31e-04 2.1 + *** Restarting incremental Fock matrix formation *** + 2 -639.8906748126188404 -2.86e-05 3.85e-05 9.36e-04 1.92e-04 2.1 + 3 -639.8906747133195267 9.93e-08 3.17e-05 9.06e-04 3.05e-04 1.5 + 4 -639.8906759552447738 -1.24e-06 2.45e-05 5.87e-04 1.34e-04 1.4 + 5 -639.8906766849225960 -7.30e-07 1.06e-05 3.86e-04 8.75e-05 1.4 + 6 -639.8906765159862289 1.69e-07 1.06e-05 2.29e-04 1.31e-04 1.4 + 7 -639.8906769061539990 -3.90e-07 5.02e-06 2.08e-04 4.48e-05 1.5 + 8 -639.8906768356868042 7.05e-08 3.81e-06 1.50e-04 8.37e-05 1.4 + 9 -639.8906769414280689 -1.06e-07 1.64e-06 5.35e-05 7.13e-06 1.4 + 10 -639.8906769339017728 7.53e-09 9.94e-07 3.63e-05 1.15e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.89067694447283 Eh -17412.31054 eV + +Components: +Nuclear Repulsion : 805.81138016026773 Eh 21927.24241 eV +Electronic Energy : -1445.70205710474056 Eh -39339.55296 eV +One Electron Energy: -2469.53850854902339 Eh -67199.55918 eV +Two Electron Energy: 1023.83645144428283 Eh 27860.00622 eV + +Virial components: +Potential Energy : -1273.73636685275892 Eh -34660.12863 eV +Kinetic Energy : 633.84568990828609 Eh 17247.81808 eV +Virial Ratio : 2.00953700109101 + +DFT components: +N(Alpha) : 47.000026982991 electrons +N(Beta) : 47.000026982991 electrons +N(Total) : 94.000053965982 electrons +E(X) : -81.787054929681 Eh +E(C) : -3.208197192650 Eh +E(XC) : -84.995252122330 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.5263e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.6260e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.9427e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4919e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1476e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7365e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 17 sec +Finished LeanSCF after 17.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025466256 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.916143200147 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) +XC gradient ... done ( 9.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000337049 0.000224543 -0.000030072 + 2 C : 0.000412066 -0.000079525 -0.000049971 + 3 N : 0.000217787 -0.000329878 -0.000041310 + 4 C : 0.000255193 0.000411019 -0.000014427 + 5 C : -0.000260082 0.000044549 0.000028576 + 6 C : -0.000506901 -0.000069004 0.000049991 + 7 N : -0.000344303 0.000006446 0.000037385 + 8 C : -0.000011947 -0.000104152 -0.000003278 + 9 N : -0.000404466 -0.000302958 0.000024486 + 10 C : 0.000120111 -0.000529141 -0.000033536 + 11 O : 0.000438512 -0.000086176 -0.000056254 + 12 O : 0.000237199 0.000474980 -0.000015766 + 13 C : -0.000395401 0.000372748 0.000071623 + 14 H : -0.000078475 0.000076583 0.000006805 + 15 H : -0.000094096 -0.000055896 0.000006416 + 16 H : 0.000035291 -0.000095251 -0.000023442 + 17 H : 0.000014441 -0.000128282 -0.000019124 + 18 H : 0.000033430 -0.000123697 0.000029174 + 19 H : -0.000081717 0.000098999 -0.000006704 + 20 H : -0.000089127 0.000092829 0.000053961 + 21 H : 0.000165438 0.000101264 -0.000014535 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0016375067 +RMS gradient ... 0.0002063064 +MAX gradient ... 0.0005291414 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000386057 0.000309403 -0.000348194 + 2 C : 0.000077529 -0.000193593 -0.000125751 + 3 N : 0.000033425 -0.000290797 -0.000003390 + 4 C : -0.000297564 0.000335810 0.000626241 + 5 C : -0.000244777 0.000226156 -0.000191925 + 6 C : 0.000276847 0.000103727 -0.000008840 + 7 N : 0.000124801 -0.000427290 -0.000059438 + 8 C : -0.000278780 -0.000195003 0.000059653 + 9 N : 0.000131010 0.000052188 0.000046657 + 10 C : -0.000163498 -0.000146197 -0.000018489 + 11 O : -0.000177381 0.000111822 0.000129865 + 12 O : 0.000144262 -0.000315815 -0.000146779 + 13 C : -0.000363615 0.000748909 0.000050493 + 14 H : 0.000103897 -0.000108031 0.000014730 + 15 H : 0.000001228 0.000134949 0.000003595 + 16 H : 0.000020439 0.000031792 0.000020264 + 17 H : 0.000042282 -0.000011959 -0.000007248 + 18 H : -0.000007061 0.000038165 -0.000009296 + 19 H : 0.000107845 -0.000199380 -0.000119110 + 20 H : 0.000075519 -0.000183786 0.000048888 + 21 H : 0.000007535 -0.000021073 0.000038073 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000953428 0.0000409258 -0.0002478663 + +Norm of the Cartesian gradient ... 0.0016690247 +RMS gradient ... 0.0002102773 +MAX gradient ... 0.0007489089 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.804 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.429 sec ( 3.6%) +RI-J Coulomb gradient .... 2.176 sec ( 18.4%) +XC gradient .... 9.169 sec ( 77.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.916143200 Eh +Current gradient norm .... 0.001669025 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999681483 +Lowest eigenvalues of augmented Hessian: + -0.000012158 0.006105047 0.013108399 0.014582670 0.017588515 +Length of the computed step .... 0.025245579 +The final length of the internal step .... 0.025245579 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0024637162 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0026439918 RMS(Int)= 0.6130970941 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000006083 +Previously predicted energy change .... -0.000013751 +Actually observed energy change .... -0.000017825 +Ratio of predicted to observed change .... 1.296313363 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000178253 0.0000050000 NO + RMS gradient 0.0001065839 0.0001000000 NO + MAX gradient 0.0003201733 0.0003000000 NO + RMS step 0.0024637162 0.0020000000 NO + MAX step 0.0097176329 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.16 + Max(Dihed) 0.56 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4061 0.000254 -0.0006 1.4054 + 2. B(N 2,C 1) 1.4023 0.000116 -0.0002 1.4021 + 3. B(C 3,N 0) 1.4147 0.000266 -0.0005 1.4143 + 4. B(C 4,C 3) 1.4428 0.000112 -0.0003 1.4425 + 5. B(C 5,C 4) 1.3986 0.000097 -0.0002 1.3984 + 6. B(C 5,N 2) 1.3803 0.000033 0.0000 1.3803 + 7. B(N 6,C 4) 1.3859 -0.000003 -0.0001 1.3859 + 8. B(C 7,N 6) 1.3659 0.000031 -0.0000 1.3659 + 9. B(N 8,C 7) 1.3352 0.000089 -0.0001 1.3350 + 10. B(N 8,C 5) 1.3606 0.000077 -0.0002 1.3604 + 11. B(C 9,N 2) 1.4566 0.000076 -0.0002 1.4564 + 12. B(O 10,C 1) 1.2234 -0.000221 0.0003 1.2237 + 13. B(O 11,C 3) 1.2299 -0.000320 0.0004 1.2302 + 14. B(C 12,N 6) 1.4541 0.000259 -0.0006 1.4535 + 15. B(H 13,C 12) 1.1055 -0.000092 0.0003 1.1058 + 16. B(H 14,C 7) 1.0983 -0.000015 0.0000 1.0984 + 17. B(H 15,C 9) 1.1052 -0.000005 0.0000 1.1052 + 18. B(H 16,C 9) 1.1044 -0.000033 0.0001 1.1045 + 19. B(H 17,C 9) 1.1099 -0.000025 0.0001 1.1100 + 20. B(H 18,C 12) 1.1054 -0.000012 -0.0002 1.1052 + 21. B(H 19,C 12) 1.1086 -0.000008 0.0000 1.1086 + 22. B(H 20,N 0) 1.0239 -0.000007 0.0000 1.0239 + 23. A(C 1,N 0,C 3) 130.58 -0.000135 0.01 130.59 + 24. A(C 3,N 0,H 20) 115.63 0.000082 -0.01 115.62 + 25. A(C 1,N 0,H 20) 113.79 0.000052 0.01 113.79 + 26. A(N 0,C 1,N 2) 115.00 0.000113 -0.03 114.98 + 27. A(N 0,C 1,O 10) 122.25 -0.000095 0.01 122.26 + 28. A(N 2,C 1,O 10) 122.74 -0.000017 -0.02 122.73 + 29. A(C 1,N 2,C 9) 118.84 0.000146 -0.04 118.80 + 30. A(C 5,N 2,C 9) 121.42 -0.000001 0.01 121.43 + 31. A(C 1,N 2,C 5) 119.72 -0.000145 0.02 119.74 + 32. A(N 0,C 3,C 4) 109.22 0.000047 0.01 109.23 + 33. A(C 4,C 3,O 11) 128.57 0.000157 -0.05 128.52 + 34. A(N 0,C 3,O 11) 122.20 -0.000205 0.04 122.25 + 35. A(C 3,C 4,N 6) 131.58 0.000108 -0.03 131.55 + 36. A(C 3,C 4,C 5) 123.32 -0.000086 0.02 123.34 + 37. A(C 5,C 4,N 6) 105.08 -0.000022 0.01 105.09 + 38. A(N 2,C 5,C 4) 122.14 0.000206 -0.06 122.08 + 39. A(C 4,C 5,N 8) 111.51 -0.000079 0.02 111.53 + 40. A(N 2,C 5,N 8) 126.34 -0.000127 0.04 126.38 + 41. A(C 7,N 6,C 12) 128.19 0.000074 -0.03 128.16 + 42. A(C 4,N 6,C 12) 125.86 -0.000213 0.07 125.93 + 43. A(C 4,N 6,C 7) 105.89 0.000139 -0.04 105.85 + 44. A(N 6,C 7,N 8) 113.53 -0.000161 0.04 113.57 + 45. A(N 8,C 7,H 14) 125.07 0.000217 -0.07 125.00 + 46. A(N 6,C 7,H 14) 121.40 -0.000056 0.03 121.44 + 47. A(C 5,N 8,C 7) 103.99 0.000123 -0.03 103.96 + 48. A(H 16,C 9,H 17) 109.12 0.000012 -0.02 109.10 + 49. A(H 15,C 9,H 17) 108.20 0.000018 0.01 108.21 + 50. A(N 2,C 9,H 17) 111.07 -0.000051 0.03 111.10 + 51. A(H 15,C 9,H 16) 111.19 0.000008 -0.01 111.18 + 52. A(N 2,C 9,H 16) 108.21 0.000067 -0.03 108.18 + 53. A(N 2,C 9,H 15) 109.07 -0.000055 0.02 109.09 + 54. A(N 6,C 12,H 18) 109.55 -0.000297 0.12 109.67 + 55. A(N 6,C 12,H 13) 109.01 -0.000077 0.09 109.10 + 56. A(H 18,C 12,H 19) 107.95 0.000264 -0.16 107.79 + 57. A(H 13,C 12,H 19) 109.44 0.000151 -0.06 109.39 + 58. A(N 6,C 12,H 19) 110.69 -0.000216 0.09 110.78 + 59. A(H 13,C 12,H 18) 110.19 0.000179 -0.09 110.10 + 60. D(O 10,C 1,N 0,C 3) -179.28 0.000102 -0.56 -179.83 + 61. D(N 2,C 1,N 0,C 3) 1.00 0.000046 -0.26 0.74 + 62. D(O 10,C 1,N 0,H 20) 0.25 0.000028 0.08 0.33 + 63. D(N 2,C 1,N 0,H 20) -179.47 -0.000029 0.37 -179.09 + 64. D(C 9,N 2,C 1,N 0) -179.51 0.000015 -0.09 -179.60 + 65. D(C 9,N 2,C 1,O 10) 0.77 -0.000042 0.20 0.97 + 66. D(C 5,N 2,C 1,O 10) 179.12 -0.000036 0.25 179.37 + 67. D(C 5,N 2,C 1,N 0) -1.17 0.000021 -0.04 -1.21 + 68. D(O 11,C 3,N 0,H 20) 0.76 0.000098 -0.54 0.22 + 69. D(O 11,C 3,N 0,C 1) -179.72 0.000023 0.11 -179.61 + 70. D(C 4,C 3,N 0,C 1) -0.14 -0.000102 0.50 0.35 + 71. D(C 4,C 3,N 0,H 20) -179.67 -0.000026 -0.15 -179.82 + 72. D(N 6,C 4,C 3,N 0) -178.96 0.000070 -0.22 -179.17 + 73. D(C 5,C 4,C 3,O 11) 178.98 -0.000033 -0.05 178.93 + 74. D(C 5,C 4,C 3,N 0) -0.56 0.000104 -0.47 -1.03 + 75. D(N 6,C 4,C 3,O 11) 0.58 -0.000067 0.20 0.78 + 76. D(N 8,C 5,C 4,N 6) -0.12 -0.000040 0.08 -0.04 + 77. D(N 2,C 5,C 4,N 6) 179.12 -0.000029 0.05 179.17 + 78. D(N 2,C 5,C 4,C 3) 0.36 -0.000057 0.24 0.60 + 79. D(N 8,C 5,N 2,C 9) -1.98 0.000008 0.04 -1.94 + 80. D(N 8,C 5,N 2,C 1) 179.71 -0.000001 -0.01 179.71 + 81. D(N 8,C 5,C 4,C 3) -178.88 -0.000068 0.28 -178.60 + 82. D(C 4,C 5,N 2,C 9) 178.89 -0.000006 0.08 178.97 + 83. D(C 4,C 5,N 2,C 1) 0.59 -0.000014 0.03 0.62 + 84. D(C 12,N 6,C 4,C 5) 177.77 0.000034 -0.07 177.69 + 85. D(C 12,N 6,C 4,C 3) -3.62 0.000062 -0.29 -3.91 + 86. D(C 7,N 6,C 4,C 5) 0.19 0.000037 -0.07 0.12 + 87. D(C 7,N 6,C 4,C 3) 178.81 0.000065 -0.29 178.52 + 88. D(H 14,C 7,N 6,C 4) 179.94 -0.000011 0.00 179.95 + 89. D(N 8,C 7,N 6,C 12) -177.71 -0.000011 0.04 -177.68 + 90. D(N 8,C 7,N 6,C 4) -0.21 -0.000023 0.03 -0.18 + 91. D(H 14,C 7,N 6,C 12) 2.45 0.000002 0.01 2.45 + 92. D(C 5,N 8,C 7,H 14) 179.97 -0.000015 0.05 180.02 + 93. D(C 5,N 8,C 7,N 6) 0.14 -0.000001 0.02 0.15 + 94. D(C 7,N 8,C 5,C 4) -0.00 0.000026 -0.06 -0.06 + 95. D(C 7,N 8,C 5,N 2) -179.20 0.000011 -0.02 -179.23 + 96. D(H 17,C 9,N 2,C 1) 79.92 -0.000008 -0.09 79.83 + 97. D(H 16,C 9,N 2,C 5) 21.34 0.000015 -0.16 21.18 + 98. D(H 16,C 9,N 2,C 1) -160.34 0.000019 -0.11 -160.45 + 99. D(H 15,C 9,N 2,C 5) 142.43 0.000033 -0.18 142.25 + 100. D(H 15,C 9,N 2,C 1) -39.25 0.000036 -0.13 -39.38 + 101. D(H 19,C 12,N 6,C 4) -73.88 0.000016 -0.01 -73.89 + 102. D(H 18,C 12,N 6,C 7) -137.92 0.000018 -0.08 -138.00 + 103. D(H 18,C 12,N 6,C 4) 45.04 0.000023 -0.07 44.97 + 104. D(H 13,C 12,N 6,C 7) -17.28 0.000008 -0.06 -17.34 + 105. D(H 13,C 12,N 6,C 4) 165.69 0.000013 -0.06 165.63 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.814 %) +Internal coordinates : 0.000 s ( 0.995 %) +B/P matrices and projection : 0.001 s (34.811 %) +Hessian update/contruction : 0.000 s ( 9.894 %) +Making the step : 0.001 s (29.110 %) +Converting the step to Cartesian: 0.000 s ( 2.926 %) +Storing new data : 0.000 s ( 1.176 %) +Checking convergence : 0.000 s ( 1.478 %) +Final printing : 0.001 s (18.793 %) +Total time : 0.003 s + +Time for energy+gradient : 30.890 s +Time for complete geometry iter : 30.920 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.486951 0.623189 -0.141651 + C 1.694374 -0.764854 -0.216158 + N 0.531384 -1.543152 -0.128853 + C 0.295887 1.368113 0.021186 + C -0.821272 0.461372 0.123472 + C -0.692618 -0.928794 0.043749 + N -2.179770 0.690012 0.274463 + C -2.767452 -0.543033 0.278955 + N -1.900018 -1.548233 0.139468 + C 0.651665 -2.993389 -0.188016 + O 2.807827 -1.252363 -0.357683 + O 0.290720 2.597717 0.059608 + C -2.812218 1.986953 0.449348 + H -3.900671 1.884012 0.283709 + H -3.854314 -0.659209 0.386927 + H 1.418277 -3.262259 -0.937330 + H -0.334585 -3.410220 -0.459013 + H 0.964468 -3.408745 0.792684 + H -2.385190 2.709044 -0.270149 + H -2.630764 2.378563 1.470468 + H 2.346277 1.174164 -0.221983 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.809930 1.177657 -0.267682 + 1 C 6.0000 0 12.011 3.201902 -1.445365 -0.408480 + 2 N 7.0000 0 14.007 1.004170 -2.916135 -0.243497 + 3 C 6.0000 0 12.011 0.559145 2.585358 0.040035 + 4 C 6.0000 0 12.011 -1.551979 0.871867 0.233328 + 5 C 6.0000 0 12.011 -1.308859 -1.755167 0.082673 + 6 N 7.0000 0 14.007 -4.119169 1.303933 0.518659 + 7 C 6.0000 0 12.011 -5.229726 -1.026184 0.527148 + 8 N 7.0000 0 14.007 -3.590514 -2.925736 0.263557 + 9 C 6.0000 0 12.011 1.231468 -5.656685 -0.355299 + 10 O 8.0000 0 15.999 5.306025 -2.366624 -0.675922 + 11 O 8.0000 0 15.999 0.549382 4.908974 0.112643 + 12 C 6.0000 0 12.011 -5.314321 3.754797 0.849145 + 13 H 1.0000 0 1.008 -7.371201 3.560266 0.536133 + 14 H 1.0000 0 1.008 -7.283597 -1.245725 0.731187 + 15 H 1.0000 0 1.008 2.680156 -6.164777 -1.771297 + 16 H 1.0000 0 1.008 -0.632275 -6.444382 -0.867408 + 17 H 1.0000 0 1.008 1.822580 -6.441595 1.497956 + 18 H 1.0000 0 1.008 -4.507355 5.119351 -0.510507 + 19 H 1.0000 0 1.008 -4.971424 4.494832 2.778782 + 20 H 1.0000 0 1.008 4.433821 2.218848 -0.419487 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405432232764 0.00000000 0.00000000 + N 2 1 0 1.402110876561 114.99280289 0.00000000 + C 1 2 3 1.414234978948 130.58810163 0.73742204 + C 4 1 2 1.442457662043 109.22770729 0.35227277 + C 3 2 1 1.380365068088 119.75096412 358.79334808 + N 5 4 1 1.385854331634 131.54534057 180.83485114 + C 7 5 4 1.365939159567 105.85332911 178.51725496 + N 8 7 5 1.335036802666 113.56526509 359.82146821 + C 3 2 1 1.456418563348 118.79664016 180.39953896 + O 2 1 3 1.223712967783 122.26771326 179.42980265 + O 4 1 2 1.230215480416 122.24929738 180.39707255 + C 7 5 4 1.453489186219 125.93416171 356.08682163 + H 13 7 5 1.105787017667 109.09971382 165.63268298 + H 8 7 5 1.098373295636 121.43523085 179.94946383 + H 10 3 2 1.105195534180 109.09126054 320.61600174 + H 10 3 2 1.104480536682 108.18097640 199.55138028 + H 10 3 2 1.110017723174 111.09919649 79.82547907 + H 13 7 5 1.105189474861 109.66605398 44.97338920 + H 13 7 5 1.108588753159 110.78182633 286.10833592 + H 1 2 3 1.023946989493 113.79174250 180.90543975 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.655882019709 0.00000000 0.00000000 + N 2 1 0 2.649605566093 114.99280289 0.00000000 + C 1 2 3 2.672516799223 130.58810163 0.73742204 + C 4 1 2 2.725849941038 109.22770729 0.35227277 + C 3 2 1 2.608511943517 119.75096412 358.79334808 + N 5 4 1 2.618885148296 131.54534057 180.83485114 + C 7 5 4 2.581250927179 105.85332911 178.51725496 + N 8 7 5 2.522853935744 113.56526509 359.82146821 + C 3 2 1 2.752232221086 118.79664016 180.39953896 + O 2 1 3 2.312482375637 122.26771326 179.42980265 + O 4 1 2 2.324770343696 122.24929738 180.39707255 + C 7 5 4 2.746696500570 125.93416171 356.08682163 + H 13 7 5 2.089634625837 109.09971382 165.63268298 + H 8 7 5 2.075624721564 121.43523085 179.94946383 + H 10 3 2 2.088516884033 109.09126054 320.61600174 + H 10 3 2 2.087165734575 108.18097640 199.55138028 + H 10 3 2 2.097629500598 111.09919649 79.82547907 + H 13 7 5 2.088505433579 109.66605398 44.97338920 + H 13 7 5 2.094929138615 110.78182633 286.10833592 + H 1 2 3 1.934979385794 113.79174250 180.90543975 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4592 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11766 + la=0 lb=0: 1339 shell pairs + la=1 lb=0: 1654 shell pairs + la=1 lb=1: 535 shell pairs + la=2 lb=0: 600 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.64 + MB left = 4086.36 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.891647882984 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.163e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103832 +Total number of batches ... 1632 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4944 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -639.8906505596216903 0.00e+00 1.27e-04 3.66e-03 1.06e-04 2.0 + *** Restarting incremental Fock matrix formation *** + 2 -639.8906760039933488 -2.54e-05 4.31e-05 1.28e-03 8.93e-05 2.1 + 3 -639.8906765849219482 -5.81e-07 3.42e-05 8.62e-04 2.55e-04 1.7 + 4 -639.8906766628638252 -7.79e-08 2.89e-05 8.13e-04 1.69e-04 1.6 + 5 -639.8906778349532942 -1.17e-06 9.45e-06 3.08e-04 5.95e-05 1.5 + 6 -639.8906775601285517 2.75e-07 8.72e-06 2.12e-04 1.27e-04 1.4 + 7 -639.8906779437011210 -3.84e-07 3.59e-06 1.47e-04 2.55e-05 1.4 + 8 -639.8906778996265530 4.41e-08 2.60e-06 1.08e-04 5.77e-05 1.2 + 9 -639.8906779584447122 -5.88e-08 9.05e-07 2.62e-05 4.03e-06 1.2 + 10 -639.8906779552442003 3.20e-09 5.67e-07 1.94e-05 6.19e-06 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.89067795762753 Eh -17412.31057 eV + +Components: +Nuclear Repulsion : 805.89164788298444 Eh 21929.42661 eV +Electronic Energy : -1445.78232584061197 Eh -39341.73718 eV +One Electron Energy: -2469.69480267253539 Eh -67203.81216 eV +Two Electron Energy: 1023.91247683192341 Eh 27862.07498 eV + +Virial components: +Potential Energy : -1273.73970987994790 Eh -34660.21960 eV +Kinetic Energy : 633.84903192232025 Eh 17247.90903 eV +Virial Ratio : 2.00953167983389 + +DFT components: +N(Alpha) : 47.000026634193 electrons +N(Beta) : 47.000026634193 electrons +N(Total) : 94.000053268386 electrons +E(X) : -81.787872671569 Eh +E(C) : -3.208287577460 Eh +E(XC) : -84.996160249028 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.2005e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9367e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.6721e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.2089e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.1913e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.5095e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 16 sec +Finished LeanSCF after 16.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025468421 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.916146379083 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) +XC gradient ... done ( 8.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000336955 0.000224369 -0.000028669 + 2 C : 0.000411792 -0.000079667 -0.000049107 + 3 N : 0.000217801 -0.000329586 -0.000040692 + 4 C : 0.000254990 0.000410761 -0.000015649 + 5 C : -0.000263448 0.000042281 0.000028650 + 6 C : -0.000515025 -0.000066298 0.000050790 + 7 N : -0.000343313 0.000005593 0.000037351 + 8 C : -0.000001002 -0.000103715 -0.000004311 + 9 N : -0.000404587 -0.000302865 0.000024118 + 10 C : 0.000120189 -0.000529048 -0.000033620 + 11 O : 0.000438471 -0.000086264 -0.000056165 + 12 O : 0.000236934 0.000475115 -0.000017069 + 13 C : -0.000395546 0.000372721 0.000072237 + 14 H : -0.000078450 0.000076572 0.000006877 + 15 H : -0.000093772 -0.000055854 0.000006276 + 16 H : 0.000035363 -0.000095275 -0.000023519 + 17 H : 0.000014447 -0.000128314 -0.000019115 + 18 H : 0.000033418 -0.000123637 0.000029100 + 19 H : -0.000081552 0.000098995 -0.000006559 + 20 H : -0.000089090 0.000092790 0.000054159 + 21 H : 0.000165424 0.000101324 -0.000015085 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0016398621 +RMS gradient ... 0.0002066032 +MAX gradient ... 0.0005290483 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000094861 -0.000125002 -0.000053547 + 2 C : -0.000190694 0.000155347 0.000679314 + 3 N : 0.000030931 -0.000066863 -0.000212340 + 4 C : -0.000175824 -0.000212319 -0.000474980 + 5 C : -0.000121132 0.000002804 -0.000050255 + 6 C : -0.000104956 0.000099021 0.000130632 + 7 N : 0.000200911 -0.000083525 0.000133693 + 8 C : 0.000164371 -0.000078799 -0.000033322 + 9 N : 0.000081424 0.000065146 -0.000071683 + 10 C : 0.000025270 0.000065527 -0.000000065 + 11 O : 0.000096498 -0.000045628 -0.000238003 + 12 O : 0.000037153 0.000100384 0.000239206 + 13 C : 0.000028191 0.000130756 -0.000046189 + 14 H : -0.000073202 0.000056712 -0.000015193 + 15 H : -0.000012396 0.000026310 -0.000005684 + 16 H : 0.000012998 0.000010307 0.000004355 + 17 H : -0.000022470 -0.000004804 -0.000021220 + 18 H : -0.000016239 -0.000019235 0.000037616 + 19 H : -0.000071723 -0.000080255 0.000109141 + 20 H : 0.000039379 0.000020349 -0.000054022 + 21 H : -0.000023351 -0.000016233 -0.000057455 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000949879 0.0000302351 -0.0002532891 + +Norm of the Cartesian gradient ... 0.0011311044 +RMS gradient ... 0.0001425058 +MAX gradient ... 0.0006793144 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.442 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.370 sec ( 3.2%) +RI-J Coulomb gradient .... 2.116 sec ( 18.5%) +XC gradient .... 8.928 sec ( 78.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.916146379 Eh +Current gradient norm .... 0.001131104 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999891308 +Lowest eigenvalues of augmented Hessian: + -0.000005560 0.005453233 0.012204276 0.015108238 0.017698766 +Length of the computed step .... 0.014745123 +The final length of the internal step .... 0.014745123 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0014389767 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0019647627 RMS(Int)= 0.0014380617 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002781 +Previously predicted energy change .... -0.000006083 +Actually observed energy change .... -0.000003179 +Ratio of predicted to observed change .... 0.522617186 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000031789 0.0000050000 YES + RMS gradient 0.0000649380 0.0001000000 YES + MAX gradient 0.0001765620 0.0003000000 YES + RMS step 0.0014389767 0.0020000000 YES + MAX step 0.0058128449 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.02 + Max(Dihed) 0.33 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4054 -0.000167 0.0001 1.4055 + 2. B(N 2,C 1) 1.4021 -0.000090 0.0000 1.4021 + 3. B(C 3,N 0) 1.4142 0.000014 -0.0001 1.4142 + 4. B(C 4,C 3) 1.4425 -0.000128 0.0000 1.4425 + 5. B(C 5,C 4) 1.3984 -0.000082 0.0000 1.3984 + 6. B(C 5,N 2) 1.3804 -0.000003 -0.0000 1.3803 + 7. B(N 6,C 4) 1.3859 -0.000177 0.0001 1.3860 + 8. B(C 7,N 6) 1.3659 -0.000013 0.0000 1.3659 + 9. B(N 8,C 7) 1.3350 -0.000074 0.0000 1.3351 + 10. B(N 8,C 5) 1.3604 -0.000159 0.0001 1.3605 + 11. B(C 9,N 2) 1.4564 -0.000056 -0.0000 1.4564 + 12. B(O 10,C 1) 1.2237 0.000133 -0.0000 1.2237 + 13. B(O 11,C 3) 1.2302 0.000108 0.0000 1.2302 + 14. B(C 12,N 6) 1.4535 0.000143 -0.0002 1.4533 + 15. B(H 13,C 12) 1.1058 0.000071 -0.0000 1.1057 + 16. B(H 14,C 7) 1.0984 0.000009 -0.0000 1.0984 + 17. B(H 15,C 9) 1.1052 0.000006 0.0000 1.1052 + 18. B(H 16,C 9) 1.1045 0.000025 -0.0000 1.1045 + 19. B(H 17,C 9) 1.1100 0.000035 -0.0000 1.1100 + 20. B(H 18,C 12) 1.1052 -0.000154 0.0003 1.1055 + 21. B(H 19,C 12) 1.1086 -0.000037 0.0001 1.1086 + 22. B(H 20,N 0) 1.0239 -0.000023 0.0000 1.0240 + 23. A(C 1,N 0,C 3) 130.59 -0.000019 0.01 130.60 + 24. A(C 3,N 0,H 20) 115.62 0.000013 -0.00 115.62 + 25. A(C 1,N 0,H 20) 113.79 0.000006 -0.00 113.79 + 26. A(N 0,C 1,N 2) 114.99 0.000027 0.02 115.01 + 27. A(N 0,C 1,O 10) 122.27 -0.000016 0.01 122.27 + 28. A(N 2,C 1,O 10) 122.74 -0.000013 0.00 122.74 + 29. A(C 1,N 2,C 9) 118.80 -0.000005 -0.00 118.79 + 30. A(C 5,N 2,C 9) 121.43 0.000034 0.00 121.43 + 31. A(C 1,N 2,C 5) 119.75 -0.000030 0.02 119.77 + 32. A(N 0,C 3,C 4) 109.23 0.000030 0.00 109.23 + 33. A(C 4,C 3,O 11) 128.52 -0.000006 -0.01 128.51 + 34. A(N 0,C 3,O 11) 122.25 -0.000024 0.00 122.25 + 35. A(C 3,C 4,N 6) 131.55 -0.000007 -0.01 131.54 + 36. A(C 3,C 4,C 5) 123.34 -0.000035 0.01 123.35 + 37. A(C 5,C 4,N 6) 105.09 0.000043 -0.00 105.09 + 38. A(N 2,C 5,C 4) 122.08 0.000025 -0.01 122.08 + 39. A(C 4,C 5,N 8) 111.53 0.000028 -0.00 111.53 + 40. A(N 2,C 5,N 8) 126.38 -0.000053 0.01 126.39 + 41. A(C 7,N 6,C 12) 128.16 0.000063 -0.01 128.15 + 42. A(C 4,N 6,C 12) 125.93 0.000004 0.01 125.94 + 43. A(C 4,N 6,C 7) 105.85 -0.000066 0.00 105.86 + 44. A(N 6,C 7,N 8) 113.57 0.000043 -0.00 113.57 + 45. A(N 8,C 7,H 14) 125.00 0.000004 -0.01 124.99 + 46. A(N 6,C 7,H 14) 121.44 -0.000047 0.01 121.44 + 47. A(C 5,N 8,C 7) 103.96 -0.000048 0.00 103.96 + 48. A(H 16,C 9,H 17) 109.10 -0.000011 -0.00 109.09 + 49. A(H 15,C 9,H 17) 108.21 0.000019 -0.00 108.21 + 50. A(N 2,C 9,H 17) 111.10 0.000011 0.00 111.10 + 51. A(H 15,C 9,H 16) 111.18 0.000008 0.00 111.18 + 52. A(N 2,C 9,H 16) 108.18 -0.000011 -0.00 108.18 + 53. A(N 2,C 9,H 15) 109.09 -0.000015 0.01 109.10 + 54. A(N 6,C 12,H 18) 109.67 0.000001 0.01 109.68 + 55. A(N 6,C 12,H 13) 109.10 0.000103 -0.00 109.10 + 56. A(H 18,C 12,H 19) 107.79 -0.000057 -0.01 107.79 + 57. A(H 13,C 12,H 19) 109.39 0.000008 -0.01 109.38 + 58. A(N 6,C 12,H 19) 110.78 -0.000010 0.01 110.79 + 59. A(H 13,C 12,H 18) 110.10 -0.000048 -0.00 110.09 + 60. D(O 10,C 1,N 0,C 3) -179.83 -0.000116 0.05 -179.79 + 61. D(N 2,C 1,N 0,C 3) 0.74 0.000082 -0.29 0.45 + 62. D(O 10,C 1,N 0,H 20) 0.34 -0.000117 0.22 0.55 + 63. D(N 2,C 1,N 0,H 20) -179.09 0.000081 -0.12 -179.22 + 64. D(C 9,N 2,C 1,N 0) -179.60 -0.000081 0.08 -179.52 + 65. D(C 9,N 2,C 1,O 10) 0.97 0.000117 -0.26 0.72 + 66. D(C 5,N 2,C 1,O 10) 179.37 0.000087 -0.06 179.30 + 67. D(C 5,N 2,C 1,N 0) -1.21 -0.000112 0.27 -0.93 + 68. D(O 11,C 3,N 0,H 20) 0.23 -0.000145 0.16 0.39 + 69. D(O 11,C 3,N 0,C 1) -179.60 -0.000146 0.33 -179.27 + 70. D(C 4,C 3,N 0,C 1) 0.35 0.000008 0.15 0.50 + 71. D(C 4,C 3,N 0,H 20) -179.82 0.000009 -0.02 -179.84 + 72. D(N 6,C 4,C 3,N 0) -179.17 -0.000097 0.11 -179.05 + 73. D(C 5,C 4,C 3,O 11) 178.93 0.000098 -0.20 178.73 + 74. D(C 5,C 4,C 3,N 0) -1.02 -0.000068 -0.00 -1.02 + 75. D(N 6,C 4,C 3,O 11) 0.79 0.000069 -0.09 0.70 + 76. D(N 8,C 5,C 4,N 6) -0.04 0.000069 -0.08 -0.12 + 77. D(N 2,C 5,C 4,N 6) 179.17 0.000060 -0.08 179.09 + 78. D(N 2,C 5,C 4,C 3) 0.61 0.000038 0.01 0.62 + 79. D(N 8,C 5,N 2,C 9) -1.94 0.000020 0.05 -1.89 + 80. D(N 8,C 5,N 2,C 1) 179.71 0.000051 -0.15 179.56 + 81. D(N 8,C 5,C 4,C 3) -178.60 0.000047 0.01 -178.59 + 82. D(C 4,C 5,N 2,C 9) 178.98 0.000029 0.05 179.02 + 83. D(C 4,C 5,N 2,C 1) 0.63 0.000061 -0.15 0.48 + 84. D(C 12,N 6,C 4,C 5) 177.69 -0.000018 0.02 177.71 + 85. D(C 12,N 6,C 4,C 3) -3.91 0.000006 -0.08 -4.00 + 86. D(C 7,N 6,C 4,C 5) 0.12 -0.000055 0.06 0.18 + 87. D(C 7,N 6,C 4,C 3) 178.52 -0.000031 -0.04 178.47 + 88. D(H 14,C 7,N 6,C 4) 179.95 0.000031 -0.04 179.91 + 89. D(N 8,C 7,N 6,C 12) -177.68 -0.000010 0.02 -177.66 + 90. D(N 8,C 7,N 6,C 4) -0.18 0.000025 -0.02 -0.20 + 91. D(H 14,C 7,N 6,C 12) 2.45 -0.000004 -0.00 2.45 + 92. D(C 5,N 8,C 7,H 14) -179.98 0.000010 -0.01 -179.99 + 93. D(C 5,N 8,C 7,N 6) 0.15 0.000017 -0.03 0.12 + 94. D(C 7,N 8,C 5,C 4) -0.06 -0.000053 0.07 0.00 + 95. D(C 7,N 8,C 5,N 2) -179.23 -0.000045 0.07 -179.16 + 96. D(H 17,C 9,N 2,C 1) 79.83 0.000024 -0.01 79.82 + 97. D(H 16,C 9,N 2,C 5) 21.19 0.000041 -0.22 20.97 + 98. D(H 16,C 9,N 2,C 1) -160.45 0.000009 -0.02 -160.46 + 99. D(H 15,C 9,N 2,C 5) 142.25 0.000034 -0.21 142.04 + 100. D(H 15,C 9,N 2,C 1) -39.38 0.000002 -0.01 -39.39 + 101. D(H 19,C 12,N 6,C 4) -73.89 0.000057 -0.02 -73.91 + 102. D(H 18,C 12,N 6,C 7) -138.00 0.000022 -0.06 -138.06 + 103. D(H 18,C 12,N 6,C 4) 44.97 -0.000018 -0.01 44.96 + 104. D(H 13,C 12,N 6,C 7) -17.34 0.000028 -0.06 -17.40 + 105. D(H 13,C 12,N 6,C 4) 165.63 -0.000013 -0.01 165.62 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.322 %) +Internal coordinates : 0.000 s ( 1.412 %) +B/P matrices and projection : 0.001 s (32.502 %) +Hessian update/contruction : 0.000 s (10.123 %) +Making the step : 0.001 s (28.868 %) +Converting the step to Cartesian: 0.000 s ( 2.914 %) +Storing new data : 0.000 s ( 1.172 %) +Checking convergence : 0.000 s ( 1.472 %) +Final printing : 0.001 s (20.186 %) +Total time : 0.003 s + +Time for energy+gradient : 29.722 s +Time for complete geometry iter : 29.751 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.487166 0.623158 -0.140297 + C 1.694221 -0.764821 -0.218052 + N 0.531498 -1.543185 -0.127669 + C 0.296251 1.368060 0.022977 + C -0.820955 0.461285 0.125210 + C -0.692487 -0.928917 0.045084 + N -2.179733 0.690093 0.274466 + C -2.767525 -0.542911 0.278916 + N -1.900034 -1.548264 0.140662 + C 0.651690 -2.993368 -0.188165 + O 2.807717 -1.252459 -0.358696 + O 0.290622 2.597756 0.058430 + C -2.812310 1.986864 0.448646 + H -3.900468 1.883944 0.281366 + H -3.854432 -0.659125 0.386298 + H 1.415825 -3.261829 -0.940156 + H -0.335449 -3.410064 -0.456075 + H 0.967730 -3.409331 0.791202 + H -2.384201 2.709473 -0.270114 + H -2.632629 2.378374 1.470176 + H 2.346459 1.174152 -0.221005 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.810337 1.177598 -0.265123 + 1 C 6.0000 0 12.011 3.201614 -1.445302 -0.412059 + 2 N 7.0000 0 14.007 1.004386 -2.916197 -0.241259 + 3 C 6.0000 0 12.011 0.559833 2.585258 0.043420 + 4 C 6.0000 0 12.011 -1.551380 0.871703 0.236612 + 5 C 6.0000 0 12.011 -1.308610 -1.755399 0.085196 + 6 N 7.0000 0 14.007 -4.119098 1.304087 0.518665 + 7 C 6.0000 0 12.011 -5.229865 -1.025953 0.527075 + 8 N 7.0000 0 14.007 -3.590544 -2.925795 0.265812 + 9 C 6.0000 0 12.011 1.231515 -5.656645 -0.355581 + 10 O 8.0000 0 15.999 5.305816 -2.366804 -0.677838 + 11 O 8.0000 0 15.999 0.549197 4.909048 0.110417 + 12 C 6.0000 0 12.011 -5.314495 3.754630 0.847818 + 13 H 1.0000 0 1.008 -7.370816 3.560139 0.531705 + 14 H 1.0000 0 1.008 -7.283821 -1.245565 0.729997 + 15 H 1.0000 0 1.008 2.675521 -6.163964 -1.776637 + 16 H 1.0000 0 1.008 -0.633906 -6.444088 -0.861857 + 17 H 1.0000 0 1.008 1.828744 -6.442701 1.495154 + 18 H 1.0000 0 1.008 -4.505488 5.120161 -0.510442 + 19 H 1.0000 0 1.008 -4.974947 4.494476 2.778229 + 20 H 1.0000 0 1.008 4.434164 2.218825 -0.417640 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405490621963 0.00000000 0.00000000 + N 2 1 0 1.402121498359 114.99156564 0.00000000 + C 1 2 3 1.414148383307 130.58965810 0.44597188 + C 4 1 2 1.442511639583 109.22582803 0.50325675 + C 3 2 1 1.380329040338 119.75932103 359.06382774 + N 5 4 1 1.385968098486 131.54043649 180.95011489 + C 7 5 4 1.365949964207 105.85510702 178.47419527 + N 8 7 5 1.335061605861 113.56561037 359.80539261 + C 3 2 1 1.456411826374 118.79295338 180.47600932 + O 2 1 3 1.223700820882 122.27199798 179.76428123 + O 4 1 2 1.230220523482 122.25615395 180.73387585 + C 7 5 4 1.453309206835 125.94024332 356.00662746 + H 13 7 5 1.105741089765 109.09657805 165.62155225 + H 8 7 5 1.098363854281 121.44339775 179.90913587 + H 10 3 2 1.105198629767 109.09833028 320.60344619 + H 10 3 2 1.104470080292 108.17890179 199.53341600 + H 10 3 2 1.109984519196 111.09963852 79.81411255 + H 13 7 5 1.105465955010 109.68032456 44.95900211 + H 13 7 5 1.108642273884 110.79308075 286.08630938 + H 1 2 3 1.023958541745 113.79144293 180.78591673 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.655992359305 0.00000000 0.00000000 + N 2 1 0 2.649625638382 114.99156564 0.00000000 + C 1 2 3 2.672353157179 130.58965810 0.44597188 + C 4 1 2 2.725951943806 109.22582803 0.50325675 + C 3 2 1 2.608443860936 119.75932103 359.06382774 + N 5 4 1 2.619100136490 131.54043649 180.95011489 + C 7 5 4 2.581271344990 105.85510702 178.47419527 + N 8 7 5 2.522900806991 113.56561037 359.80539261 + C 3 2 1 2.752219490050 118.79295338 180.47600932 + O 2 1 3 2.312459421322 122.27199798 179.76428123 + O 4 1 2 2.324779873710 122.25615395 180.73387585 + C 7 5 4 2.746356388825 125.94024332 356.00662746 + H 13 7 5 2.089547834680 109.09657805 165.62155225 + H 8 7 5 2.075606879989 121.44339775 179.90913587 + H 10 3 2 2.088522733844 109.09833028 320.60344619 + H 10 3 2 2.087145974863 108.17890179 199.53341600 + H 10 3 2 2.097566754173 111.09963852 79.81411255 + H 13 7 5 2.089027905343 109.68032456 44.95900211 + H 13 7 5 2.095030278128 110.79308075 286.08630938 + H 1 2 3 1.935001216388 113.79144293 180.78591673 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4592 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11768 + la=0 lb=0: 1339 shell pairs + la=1 lb=0: 1654 shell pairs + la=1 lb=1: 535 shell pairs + la=2 lb=0: 600 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.64 + MB left = 4086.36 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.884434249385 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.166e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103836 +Total number of batches ... 1632 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -639.8906684112955645 0.00e+00 5.25e-05 1.23e-03 8.53e-05 2.1 + *** Restarting incremental Fock matrix formation *** + 2 -639.8906800180945993 -1.16e-05 1.94e-05 4.16e-04 7.43e-05 2.1 + 3 -639.8906808309657208 -8.13e-07 3.98e-06 1.38e-04 1.28e-05 1.6 + 4 -639.8906808041533623 2.68e-08 2.79e-06 1.06e-04 2.98e-05 1.5 + 5 -639.8906808424339943 -3.83e-08 1.87e-06 6.95e-05 7.80e-06 1.4 + 6 -639.8906808370284125 5.41e-09 1.08e-06 3.82e-05 1.27e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.89068084867927 Eh -17412.31065 eV + +Components: +Nuclear Repulsion : 805.88443424938509 Eh 21929.23032 eV +Electronic Energy : -1445.77511509806436 Eh -39341.54097 eV +One Electron Energy: -2469.68024213291028 Eh -67203.41594 eV +Two Electron Energy: 1023.90512703484580 Eh 27861.87498 eV + +Virial components: +Potential Energy : -1273.73903476230225 Eh -34660.20123 eV +Kinetic Energy : 633.84835391362299 Eh 17247.89058 eV +Virial Ratio : 2.00953276426096 + +DFT components: +N(Alpha) : 47.000026533624 electrons +N(Beta) : 47.000026533624 electrons +N(Total) : 94.000053067247 electrons +E(X) : -81.787715824338 Eh +E(C) : -3.208281805269 Eh +E(XC) : -84.995997629607 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.4056e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.8169e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0846e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1566e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2732e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.2069e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 11 sec +Finished LeanSCF after 11.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025468190 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.916149038266 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) +XC gradient ... done ( 9.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000337014 0.000224355 -0.000028216 + 2 C : 0.000411786 -0.000079641 -0.000049747 + 3 N : 0.000217848 -0.000329603 -0.000040335 + 4 C : 0.000255080 0.000410785 -0.000015246 + 5 C : -0.000262764 0.000042678 0.000028859 + 6 C : -0.000513743 -0.000066763 0.000050646 + 7 N : -0.000343501 0.000005826 0.000037424 + 8 C : -0.000002723 -0.000103787 -0.000003901 + 9 N : -0.000404576 -0.000303006 0.000024472 + 10 C : 0.000120174 -0.000529045 -0.000033850 + 11 O : 0.000438418 -0.000086262 -0.000056431 + 12 O : 0.000236879 0.000475123 -0.000017325 + 13 C : -0.000395585 0.000372773 0.000071945 + 14 H : -0.000078466 0.000076569 0.000006770 + 15 H : -0.000093821 -0.000055849 0.000006228 + 16 H : 0.000035352 -0.000095340 -0.000023645 + 17 H : 0.000014435 -0.000128313 -0.000019029 + 18 H : 0.000033429 -0.000123559 0.000029012 + 19 H : -0.000081525 0.000098947 -0.000006565 + 20 H : -0.000089116 0.000092787 0.000054079 + 21 H : 0.000165404 0.000101326 -0.000015143 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0016394856 +RMS gradient ... 0.0002065558 +MAX gradient ... 0.0005290448 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000037165 -0.000098651 0.000068319 + 2 C : -0.000235213 0.000159152 -0.000182261 + 3 N : 0.000036876 -0.000046814 0.000049485 + 4 C : -0.000035163 -0.000207454 0.000007852 + 5 C : -0.000035926 0.000012344 -0.000066499 + 6 C : -0.000055187 0.000034317 0.000007380 + 7 N : 0.000094345 0.000006886 0.000083519 + 8 C : 0.000094696 -0.000048242 -0.000072018 + 9 N : 0.000040393 0.000021043 0.000050826 + 10 C : 0.000023129 0.000074203 -0.000008664 + 11 O : 0.000131350 -0.000060830 0.000078557 + 12 O : -0.000006241 0.000109334 0.000019157 + 13 C : -0.000000716 -0.000087804 0.000012747 + 14 H : -0.000040184 0.000052750 -0.000003750 + 15 H : -0.000005972 0.000011644 -0.000002935 + 16 H : 0.000014071 0.000026064 0.000004978 + 17 H : -0.000016790 -0.000006635 -0.000004509 + 18 H : -0.000035785 -0.000028634 0.000020549 + 19 H : -0.000019185 0.000050989 0.000004685 + 20 H : 0.000031074 0.000035342 -0.000033931 + 21 H : -0.000016737 -0.000009004 -0.000033487 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000924997 0.0000307211 -0.0002529432 + +Norm of the Cartesian gradient ... 0.0005448565 +RMS gradient ... 0.0000686455 +MAX gradient ... 0.0002352128 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.895 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.413 sec ( 3.5%) +RI-J Coulomb gradient .... 2.167 sec ( 18.2%) +XC gradient .... 9.279 sec ( 78.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.916149038 Eh +Current gradient norm .... 0.000544856 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999985818 +Lowest eigenvalues of augmented Hessian: + -0.000000855 0.005406188 0.011828079 0.014819902 0.017306202 +Length of the computed step .... 0.005325833 +The final length of the internal step .... 0.005325833 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0005197481 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0009654646 RMS(Int)= 0.0005196075 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000427 +Previously predicted energy change .... -0.000002781 +Actually observed energy change .... -0.000002659 +Ratio of predicted to observed change .... 0.956337972 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000026592 0.0000050000 YES + RMS gradient 0.0000366461 0.0001000000 YES + MAX gradient 0.0001344039 0.0003000000 YES + RMS step 0.0005197481 0.0020000000 YES + MAX step 0.0017191500 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.03 + Max(Dihed) 0.10 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4055 -0.000128 0.0002 1.4056 + 2. B(N 2,C 1) 1.4021 -0.000063 0.0001 1.4022 + 3. B(C 3,N 0) 1.4141 -0.000027 0.0000 1.4142 + 4. B(C 4,C 3) 1.4425 -0.000097 0.0001 1.4426 + 5. B(C 5,C 4) 1.3984 -0.000044 0.0000 1.3985 + 6. B(C 5,N 2) 1.3803 -0.000029 0.0000 1.3803 + 7. B(N 6,C 4) 1.3860 -0.000090 0.0001 1.3861 + 8. B(C 7,N 6) 1.3659 0.000009 -0.0000 1.3659 + 9. B(N 8,C 7) 1.3351 -0.000043 0.0000 1.3351 + 10. B(N 8,C 5) 1.3605 -0.000082 0.0001 1.3606 + 11. B(C 9,N 2) 1.4564 -0.000070 0.0001 1.4565 + 12. B(O 10,C 1) 1.2237 0.000134 -0.0001 1.2236 + 13. B(O 11,C 3) 1.2302 0.000111 -0.0001 1.2302 + 14. B(C 12,N 6) 1.4533 0.000052 -0.0000 1.4533 + 15. B(H 13,C 12) 1.1057 0.000037 -0.0000 1.1057 + 16. B(H 14,C 7) 1.0984 0.000004 -0.0000 1.0984 + 17. B(H 15,C 9) 1.1052 0.000002 0.0000 1.1052 + 18. B(H 16,C 9) 1.1045 0.000017 -0.0000 1.1044 + 19. B(H 17,C 9) 1.1100 0.000018 -0.0000 1.1100 + 20. B(H 18,C 12) 1.1055 0.000021 -0.0001 1.1054 + 21. B(H 19,C 12) 1.1086 -0.000014 0.0000 1.1087 + 22. B(H 20,N 0) 1.0240 -0.000016 0.0000 1.0240 + 23. A(C 1,N 0,C 3) 130.59 -0.000007 0.00 130.59 + 24. A(C 3,N 0,H 20) 115.62 0.000003 -0.00 115.62 + 25. A(C 1,N 0,H 20) 113.79 0.000004 -0.00 113.79 + 26. A(N 0,C 1,N 2) 114.99 0.000016 -0.01 114.99 + 27. A(N 0,C 1,O 10) 122.27 -0.000007 -0.00 122.27 + 28. A(N 2,C 1,O 10) 122.74 -0.000009 0.00 122.74 + 29. A(C 1,N 2,C 9) 118.79 -0.000003 -0.00 118.79 + 30. A(C 5,N 2,C 9) 121.43 0.000012 -0.00 121.43 + 31. A(C 1,N 2,C 5) 119.76 -0.000009 0.00 119.76 + 32. A(N 0,C 3,C 4) 109.23 0.000018 -0.00 109.22 + 33. A(C 4,C 3,O 11) 128.52 -0.000021 0.00 128.52 + 34. A(N 0,C 3,O 11) 122.26 0.000002 -0.00 122.26 + 35. A(C 3,C 4,N 6) 131.54 -0.000009 0.00 131.54 + 36. A(C 3,C 4,C 5) 123.35 -0.000014 0.00 123.35 + 37. A(C 5,C 4,N 6) 105.09 0.000024 -0.00 105.09 + 38. A(N 2,C 5,C 4) 122.08 -0.000004 0.00 122.08 + 39. A(C 4,C 5,N 8) 111.53 0.000024 -0.00 111.53 + 40. A(N 2,C 5,N 8) 126.39 -0.000020 0.00 126.39 + 41. A(C 7,N 6,C 12) 128.15 0.000036 -0.00 128.15 + 42. A(C 4,N 6,C 12) 125.94 0.000011 -0.00 125.94 + 43. A(C 4,N 6,C 7) 105.86 -0.000046 0.01 105.86 + 44. A(N 6,C 7,N 8) 113.57 0.000034 -0.00 113.56 + 45. A(N 8,C 7,H 14) 124.99 -0.000007 0.00 124.99 + 46. A(N 6,C 7,H 14) 121.44 -0.000027 0.00 121.44 + 47. A(C 5,N 8,C 7) 103.96 -0.000035 0.00 103.96 + 48. A(H 16,C 9,H 17) 109.09 -0.000028 0.01 109.10 + 49. A(H 15,C 9,H 17) 108.21 0.000021 -0.01 108.20 + 50. A(N 2,C 9,H 17) 111.10 0.000037 -0.01 111.09 + 51. A(H 15,C 9,H 16) 111.18 0.000018 -0.00 111.18 + 52. A(N 2,C 9,H 16) 108.18 -0.000005 0.00 108.18 + 53. A(N 2,C 9,H 15) 109.10 -0.000041 0.01 109.10 + 54. A(N 6,C 12,H 18) 109.68 0.000043 -0.01 109.67 + 55. A(N 6,C 12,H 13) 109.10 0.000080 -0.02 109.07 + 56. A(H 18,C 12,H 19) 107.79 -0.000067 0.03 107.81 + 57. A(H 13,C 12,H 19) 109.38 -0.000007 -0.00 109.37 + 58. A(N 6,C 12,H 19) 110.79 0.000003 -0.00 110.79 + 59. A(H 13,C 12,H 18) 110.10 -0.000055 0.01 110.11 + 60. D(O 10,C 1,N 0,C 3) -179.79 0.000043 -0.05 -179.84 + 61. D(N 2,C 1,N 0,C 3) 0.45 -0.000019 -0.01 0.44 + 62. D(O 10,C 1,N 0,H 20) 0.55 0.000052 -0.09 0.46 + 63. D(N 2,C 1,N 0,H 20) -179.21 -0.000010 -0.04 -179.26 + 64. D(C 9,N 2,C 1,N 0) -179.52 0.000016 -0.00 -179.53 + 65. D(C 9,N 2,C 1,O 10) 0.71 -0.000046 0.04 0.76 + 66. D(C 5,N 2,C 1,O 10) 179.30 -0.000044 0.05 179.35 + 67. D(C 5,N 2,C 1,N 0) -0.94 0.000018 0.01 -0.93 + 68. D(O 11,C 3,N 0,H 20) 0.39 -0.000014 0.07 0.46 + 69. D(O 11,C 3,N 0,C 1) -179.27 -0.000005 0.03 -179.24 + 70. D(C 4,C 3,N 0,C 1) 0.50 0.000007 0.01 0.51 + 71. D(C 4,C 3,N 0,H 20) -179.84 -0.000002 0.05 -179.79 + 72. D(N 6,C 4,C 3,N 0) -179.05 -0.000019 0.05 -179.00 + 73. D(C 5,C 4,C 3,O 11) 178.73 0.000019 -0.03 178.70 + 74. D(C 5,C 4,C 3,N 0) -1.02 0.000006 -0.01 -1.03 + 75. D(N 6,C 4,C 3,O 11) 0.70 -0.000006 0.02 0.73 + 76. D(N 8,C 5,C 4,N 6) -0.12 0.000002 -0.01 -0.13 + 77. D(N 2,C 5,C 4,N 6) 179.09 0.000013 -0.04 179.06 + 78. D(N 2,C 5,C 4,C 3) 0.62 -0.000006 0.01 0.63 + 79. D(N 8,C 5,N 2,C 9) -1.89 0.000007 -0.02 -1.92 + 80. D(N 8,C 5,N 2,C 1) 179.56 0.000005 -0.03 179.52 + 81. D(N 8,C 5,C 4,C 3) -178.59 -0.000017 0.03 -178.56 + 82. D(C 4,C 5,N 2,C 9) 179.02 -0.000006 0.00 179.02 + 83. D(C 4,C 5,N 2,C 1) 0.47 -0.000008 -0.01 0.46 + 84. D(C 12,N 6,C 4,C 5) 177.71 0.000001 0.01 177.72 + 85. D(C 12,N 6,C 4,C 3) -3.99 0.000022 -0.04 -4.03 + 86. D(C 7,N 6,C 4,C 5) 0.18 -0.000016 0.04 0.22 + 87. D(C 7,N 6,C 4,C 3) 178.47 0.000005 -0.01 178.46 + 88. D(H 14,C 7,N 6,C 4) 179.91 0.000009 -0.02 179.89 + 89. D(N 8,C 7,N 6,C 12) -177.65 0.000010 -0.02 -177.68 + 90. D(N 8,C 7,N 6,C 4) -0.19 0.000026 -0.05 -0.24 + 91. D(H 14,C 7,N 6,C 12) 2.45 -0.000007 0.01 2.46 + 92. D(C 5,N 8,C 7,H 14) -179.99 -0.000007 0.01 -179.98 + 93. D(C 5,N 8,C 7,N 6) 0.12 -0.000024 0.04 0.16 + 94. D(C 7,N 8,C 5,C 4) 0.00 0.000012 -0.02 -0.01 + 95. D(C 7,N 8,C 5,N 2) -179.17 0.000001 0.01 -179.16 + 96. D(H 17,C 9,N 2,C 1) 79.81 0.000038 -0.09 79.72 + 97. D(H 16,C 9,N 2,C 5) 20.97 0.000021 -0.10 20.87 + 98. D(H 16,C 9,N 2,C 1) -160.47 0.000022 -0.09 -160.55 + 99. D(H 15,C 9,N 2,C 5) 142.04 0.000015 -0.10 141.95 + 100. D(H 15,C 9,N 2,C 1) -39.40 0.000017 -0.08 -39.48 + 101. D(H 19,C 12,N 6,C 4) -73.91 0.000048 -0.04 -73.95 + 102. D(H 18,C 12,N 6,C 7) -138.06 0.000012 -0.05 -138.11 + 103. D(H 18,C 12,N 6,C 4) 44.96 -0.000006 -0.01 44.94 + 104. D(H 13,C 12,N 6,C 7) -17.40 0.000021 -0.05 -17.45 + 105. D(H 13,C 12,N 6,C 4) 165.62 0.000003 -0.02 165.60 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.940 %) +Internal coordinates : 0.000 s ( 1.118 %) +B/P matrices and projection : 0.001 s (32.715 %) +Hessian update/contruction : 0.000 s (11.913 %) +Making the step : 0.001 s (27.737 %) +Converting the step to Cartesian: 0.000 s ( 3.912 %) +Storing new data : 0.000 s ( 1.524 %) +Checking convergence : 0.000 s ( 1.676 %) +Final printing : 0.001 s (18.466 %) +Total time : 0.004 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 10 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.487283 0.623265 -0.140069 + C 1.694362 -0.764857 -0.218007 + N 0.531549 -1.543188 -0.127461 + C 0.296402 1.368245 0.023369 + C -0.820849 0.461368 0.125782 + C -0.692406 -0.928877 0.045466 + N -2.179793 0.690137 0.274395 + C -2.767613 -0.542833 0.279124 + N -1.900101 -1.548172 0.140598 + C 0.651606 -2.993460 -0.188192 + O 2.807662 -1.252433 -0.359731 + O 0.290805 2.597889 0.058428 + C -2.812385 1.986927 0.448294 + H -3.900326 1.883705 0.280118 + H -3.854527 -0.659011 0.386402 + H 1.414434 -3.262032 -0.941470 + H -0.335976 -3.410154 -0.454358 + H 0.969453 -3.409289 0.790616 + H -2.383623 2.709405 -0.270100 + H -2.633680 2.378034 1.470166 + H 2.346681 1.174218 -0.220169 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.810558 1.177800 -0.264692 + 1 C 6.0000 0 12.011 3.201881 -1.445370 -0.411974 + 2 N 7.0000 0 14.007 1.004482 -2.916204 -0.240867 + 3 C 6.0000 0 12.011 0.560119 2.585608 0.044161 + 4 C 6.0000 0 12.011 -1.551180 0.871860 0.237693 + 5 C 6.0000 0 12.011 -1.308458 -1.755323 0.085918 + 6 N 7.0000 0 14.007 -4.119212 1.304170 0.518531 + 7 C 6.0000 0 12.011 -5.230030 -1.025805 0.527468 + 8 N 7.0000 0 14.007 -3.590671 -2.925621 0.265691 + 9 C 6.0000 0 12.011 1.231356 -5.656820 -0.355632 + 10 O 8.0000 0 15.999 5.305713 -2.366755 -0.679792 + 11 O 8.0000 0 15.999 0.549541 4.909298 0.110414 + 12 C 6.0000 0 12.011 -5.314638 3.754747 0.847153 + 13 H 1.0000 0 1.008 -7.370549 3.559687 0.529347 + 14 H 1.0000 0 1.008 -7.284000 -1.245350 0.730195 + 15 H 1.0000 0 1.008 2.672894 -6.164346 -1.779120 + 16 H 1.0000 0 1.008 -0.634903 -6.444258 -0.858612 + 17 H 1.0000 0 1.008 1.832000 -6.442623 1.494048 + 18 H 1.0000 0 1.008 -4.504394 5.120033 -0.510415 + 19 H 1.0000 0 1.008 -4.976934 4.493833 2.778211 + 20 H 1.0000 0 1.008 4.434584 2.218951 -0.416060 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405645324628 0.00000000 0.00000000 + N 2 1 0 1.402188949397 114.98702235 0.00000000 + C 1 2 3 1.414179845937 130.59375853 0.43850638 + C 4 1 2 1.442624215068 109.22130721 0.51202472 + C 3 2 1 1.380343829888 119.76102273 359.06969642 + N 5 4 1 1.386055072167 131.54172770 180.99713030 + C 7 5 4 1.365931632171 105.86151161 178.46043326 + N 8 7 5 1.335092614211 113.56100114 359.75645217 + C 3 2 1 1.456499276836 118.79392835 180.47235064 + O 2 1 3 1.223622618997 122.27346765 179.71817402 + O 4 1 2 1.230156385423 122.25571752 180.76299319 + C 7 5 4 1.453298604504 125.93532676 355.96750159 + H 13 7 5 1.105691554239 109.07414160 165.60433861 + H 8 7 5 1.098356996041 121.44478544 179.89121980 + H 10 3 2 1.105199278344 109.10382627 320.51865749 + H 10 3 2 1.104443685076 108.18087657 199.44520705 + H 10 3 2 1.109958009643 111.09204498 79.72047289 + H 13 7 5 1.105396839061 109.67000016 44.94453497 + H 13 7 5 1.108658103660 110.78809028 286.04915184 + H 1 2 3 1.023977203752 113.78876020 180.74121774 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.656284704974 0.00000000 0.00000000 + N 2 1 0 2.649753102371 114.98702235 0.00000000 + C 1 2 3 2.672412612932 130.59375853 0.43850638 + C 4 1 2 2.726164680641 109.22130721 0.51202472 + C 3 2 1 2.608471809136 119.76102273 359.06969642 + N 5 4 1 2.619264492927 131.54172770 180.99713030 + C 7 5 4 2.581236702464 105.86151161 178.46043326 + N 8 7 5 2.522959404279 113.56100114 359.75645217 + C 3 2 1 2.752384747474 118.79392835 180.47235064 + O 2 1 3 2.312311641175 122.27346765 179.71817402 + O 4 1 2 2.324658670344 122.25571752 180.76299319 + C 7 5 4 2.746336353323 125.93532676 355.96750159 + H 13 7 5 2.089454226102 109.07414160 165.60433861 + H 8 7 5 2.075593919795 121.44478544 179.89121980 + H 10 3 2 2.088523959478 109.10382627 320.51865749 + H 10 3 2 2.087096095132 108.18087657 199.44520705 + H 10 3 2 2.097516658377 111.09204498 79.72047289 + H 13 7 5 2.088897295128 109.67000016 44.94453497 + H 13 7 5 2.095060192070 110.78809028 286.04915184 + H 1 2 3 1.935036482470 113.78876020 180.74121774 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 725 + # of shells in Aux-J ... 235 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4592 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11769 + la=0 lb=0: 1339 shell pairs + la=1 lb=0: 1654 shell pairs + la=1 lb=1: 535 shell pairs + la=2 lb=0: 600 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 80 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.64 + MB left = 4086.36 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.863013982753 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.170e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103838 +Total number of batches ... 1632 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 725 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 222 + Nuclear Repulsion ENuc .... 805.8630139828 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 16.0 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -639.8906805676438125 0.00e+00 1.40e-05 4.62e-04 4.36e-05 1.9 + *** Restarting incremental Fock matrix formation *** + 2 -639.8906821190869323 -1.55e-06 7.77e-06 1.81e-04 3.69e-05 2.0 + 3 -639.8906820982258523 2.09e-08 7.34e-06 2.16e-04 7.46e-05 1.4 + 4 -639.8906821924747419 -9.42e-08 4.81e-06 9.68e-05 3.01e-05 1.4 + 5 -639.8906822400813326 -4.76e-08 2.02e-06 6.55e-05 1.34e-05 1.3 + 6 -639.8906822342617033 5.82e-09 1.67e-06 4.38e-05 2.67e-05 1.5 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.89068225037772 Eh -17412.31069 eV + +Components: +Nuclear Repulsion : 805.86301398275327 Eh 21928.64744 eV +Electronic Energy : -1445.75369623313100 Eh -39340.95813 eV +One Electron Energy: -2469.63803141298240 Eh -67202.26733 eV +Two Electron Energy: 1023.88433517985140 Eh 27861.30920 eV + +Virial components: +Potential Energy : -1273.73831290349290 Eh -34660.18158 eV +Kinetic Energy : 633.84763065311529 Eh 17247.87089 eV +Virial Ratio : 2.00953391841354 + +DFT components: +N(Alpha) : 47.000026337371 electrons +N(Beta) : 47.000026337371 electrons +N(Total) : 94.000052674742 electrons +E(X) : -81.787539684920 Eh +E(C) : -3.208262559921 Eh +E(XC) : -84.995802244842 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.8196e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3764e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6670e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.1986e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.6657e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.9188e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.735920 -509.8303 + 1 2.0000 -18.731645 -509.7140 + 2 2.0000 -14.083816 -383.2401 + 3 2.0000 -14.060098 -382.5947 + 4 2.0000 -14.045396 -382.1946 + 5 2.0000 -14.000437 -380.9713 + 6 2.0000 -10.027890 -272.8728 + 7 2.0000 -10.008864 -272.3550 + 8 2.0000 -9.974767 -271.4272 + 9 2.0000 -9.974537 -271.4210 + 10 2.0000 -9.961171 -271.0572 + 11 2.0000 -9.940035 -270.4821 + 12 2.0000 -9.937835 -270.4222 + 13 2.0000 -0.972388 -26.4600 + 14 2.0000 -0.952759 -25.9259 + 15 2.0000 -0.937391 -25.5077 + 16 2.0000 -0.882078 -24.0026 + 17 2.0000 -0.837983 -22.8027 + 18 2.0000 -0.820734 -22.3333 + 19 2.0000 -0.712098 -19.3772 + 20 2.0000 -0.668229 -18.1834 + 21 2.0000 -0.653114 -17.7721 + 22 2.0000 -0.610566 -16.6144 + 23 2.0000 -0.593654 -16.1541 + 24 2.0000 -0.540568 -14.7096 + 25 2.0000 -0.524352 -14.2683 + 26 2.0000 -0.502866 -13.6837 + 27 2.0000 -0.456638 -12.4258 + 28 2.0000 -0.454343 -12.3633 + 29 2.0000 -0.446190 -12.1414 + 30 2.0000 -0.427800 -11.6410 + 31 2.0000 -0.409203 -11.1350 + 32 2.0000 -0.405616 -11.0374 + 33 2.0000 -0.385343 -10.4857 + 34 2.0000 -0.382750 -10.4151 + 35 2.0000 -0.376272 -10.2389 + 36 2.0000 -0.371642 -10.1129 + 37 2.0000 -0.367125 -9.9900 + 38 2.0000 -0.351861 -9.5746 + 39 2.0000 -0.343900 -9.3580 + 40 2.0000 -0.289175 -7.8689 + 41 2.0000 -0.257319 -7.0020 + 42 2.0000 -0.253706 -6.9037 + 43 2.0000 -0.244282 -6.6473 + 44 2.0000 -0.241467 -6.5706 + 45 2.0000 -0.216081 -5.8799 + 46 2.0000 -0.196329 -5.3424 + 47 0.0000 -0.066371 -1.8061 + 48 0.0000 -0.015710 -0.4275 + 49 0.0000 -0.006898 -0.1877 + 50 0.0000 0.031481 0.8567 + 51 0.0000 0.050614 1.3773 + 52 0.0000 0.057191 1.5563 + 53 0.0000 0.059507 1.6193 + 54 0.0000 0.077198 2.1007 + 55 0.0000 0.080828 2.1994 + 56 0.0000 0.094779 2.5791 + 57 0.0000 0.103941 2.8284 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.149082 + 1 C : 0.177795 + 2 N : -0.253755 + 3 C : 0.138078 + 4 C : -0.063777 + 5 C : 0.062699 + 6 N : -0.200398 + 7 C : 0.121781 + 8 N : -0.142316 + 9 C : 0.090407 + 10 O : -0.209829 + 11 O : -0.187735 + 12 C : 0.080589 + 13 H : 0.047164 + 14 H : 0.030036 + 15 H : 0.058614 + 16 H : 0.058740 + 17 H : 0.052258 + 18 H : 0.075893 + 19 H : 0.066242 + 20 H : 0.146595 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.395760 s : 3.395760 + pz : 1.590371 p : 3.736608 + px : 1.102286 + py : 1.043950 + dz2 : 0.002112 d : 0.016714 + dxz : 0.001658 + dyz : 0.002776 + dx2y2 : 0.004890 + dxy : 0.005278 + + 1 C s : 2.985743 s : 2.985743 + pz : 0.920994 p : 2.709589 + px : 0.888089 + py : 0.900506 + dz2 : 0.007507 d : 0.126873 + dxz : 0.024860 + dyz : 0.015432 + dx2y2 : 0.040695 + dxy : 0.038378 + + 2 N s : 3.419318 s : 3.419318 + pz : 1.573333 p : 3.808439 + px : 1.090679 + py : 1.144428 + dz2 : 0.002445 d : 0.025998 + dxz : 0.004290 + dyz : 0.004373 + dx2y2 : 0.005976 + dxy : 0.008914 + + 3 C s : 2.985910 s : 2.985910 + pz : 0.901795 p : 2.764788 + px : 0.994306 + py : 0.868687 + dz2 : 0.006130 d : 0.111224 + dxz : 0.009140 + dyz : 0.025476 + dx2y2 : 0.021713 + dxy : 0.048765 + + 4 C s : 3.105005 s : 3.105005 + pz : 1.162905 p : 2.910144 + px : 0.859596 + py : 0.887644 + dz2 : 0.004713 d : 0.048629 + dxz : 0.010088 + dyz : 0.005715 + dx2y2 : 0.016202 + dxy : 0.011911 + + 5 C s : 3.024140 s : 3.024140 + pz : 1.017773 p : 2.837280 + px : 0.838424 + py : 0.981083 + dz2 : 0.005535 d : 0.075881 + dxz : 0.016533 + dyz : 0.009780 + dx2y2 : 0.023717 + dxy : 0.020316 + + 6 N s : 3.418522 s : 3.418522 + pz : 1.485485 p : 3.750685 + px : 1.150720 + py : 1.114480 + dz2 : 0.002510 d : 0.031191 + dxz : 0.006052 + dyz : 0.005433 + dx2y2 : 0.009028 + dxy : 0.008169 + + 7 C s : 3.107959 s : 3.107959 + pz : 1.016651 p : 2.703186 + px : 0.872249 + py : 0.814286 + dz2 : 0.004637 d : 0.067074 + dxz : 0.005462 + dyz : 0.014324 + dx2y2 : 0.024945 + dxy : 0.017707 + + 8 N s : 3.535697 s : 3.535697 + pz : 1.207631 p : 3.577605 + px : 0.979662 + py : 1.390312 + dz2 : 0.003250 d : 0.029014 + dxz : 0.004095 + dyz : 0.005510 + dx2y2 : 0.005671 + dxy : 0.010488 + + 9 C s : 3.006532 s : 3.006532 + pz : 1.050714 p : 2.868216 + px : 1.034083 + py : 0.783418 + dz2 : 0.005889 d : 0.034845 + dxz : 0.004446 + dyz : 0.008779 + dx2y2 : 0.010918 + dxy : 0.004814 + + 10 O s : 3.739482 s : 3.739482 + pz : 1.449198 p : 4.452996 + px : 1.363612 + py : 1.640185 + dz2 : 0.002035 d : 0.017351 + dxz : 0.004594 + dyz : 0.000936 + dx2y2 : 0.004827 + dxy : 0.004960 + + 11 O s : 3.717844 s : 3.717844 + pz : 1.428892 p : 4.453124 + px : 1.716004 + py : 1.308229 + dz2 : 0.001914 d : 0.016767 + dxz : 0.000032 + dyz : 0.005199 + dx2y2 : 0.005842 + dxy : 0.003781 + + 12 C s : 3.009196 s : 3.009196 + pz : 1.060026 p : 2.875557 + px : 0.975391 + py : 0.840140 + dz2 : 0.006877 d : 0.034658 + dxz : 0.002506 + dyz : 0.009386 + dx2y2 : 0.008429 + dxy : 0.007459 + + 13 H s : 0.930562 s : 0.930562 + pz : 0.005589 p : 0.022274 + px : 0.013423 + py : 0.003262 + + 14 H s : 0.948195 s : 0.948195 + pz : 0.005323 p : 0.021769 + px : 0.014517 + py : 0.001928 + + 15 H s : 0.918664 s : 0.918664 + pz : 0.009325 p : 0.022721 + px : 0.010078 + py : 0.003318 + + 16 H s : 0.918330 s : 0.918330 + pz : 0.005746 p : 0.022930 + px : 0.013043 + py : 0.004141 + + 17 H s : 0.925470 s : 0.925470 + pz : 0.011822 p : 0.022272 + px : 0.006274 + py : 0.004176 + + 18 H s : 0.901226 s : 0.901226 + pz : 0.008893 p : 0.022880 + px : 0.006434 + py : 0.007553 + + 19 H s : 0.911460 s : 0.911460 + pz : 0.012798 p : 0.022298 + px : 0.004970 + py : 0.004530 + + 20 H s : 0.811842 s : 0.811842 + pz : 0.010259 p : 0.041563 + px : 0.019738 + py : 0.011566 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.005882 + 1 C : 0.061007 + 2 N : -0.005384 + 3 C : 0.032606 + 4 C : -0.104765 + 5 C : 0.009453 + 6 N : 0.070136 + 7 C : 0.029713 + 8 N : -0.125812 + 9 C : 0.025924 + 10 O : -0.198363 + 11 O : -0.197451 + 12 C : 0.026285 + 13 H : 0.037821 + 14 H : 0.026882 + 15 H : 0.039510 + 16 H : 0.039230 + 17 H : 0.035397 + 18 H : 0.047155 + 19 H : 0.043078 + 20 H : 0.101697 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.084496 s : 3.084496 + pz : 1.529269 p : 3.861051 + px : 1.172779 + py : 1.159004 + dz2 : 0.005494 d : 0.048571 + dxz : 0.003235 + dyz : 0.005563 + dx2y2 : 0.015776 + dxy : 0.018504 + + 1 C s : 2.812180 s : 2.812180 + pz : 0.917516 p : 2.836964 + px : 0.983515 + py : 0.935932 + dz2 : 0.016800 d : 0.289850 + dxz : 0.048737 + dyz : 0.031038 + dx2y2 : 0.099147 + dxy : 0.094128 + + 2 N s : 3.073190 s : 3.073190 + pz : 1.519559 p : 3.867162 + px : 1.171767 + py : 1.175835 + dz2 : 0.005274 d : 0.065032 + dxz : 0.008486 + dyz : 0.007443 + dx2y2 : 0.018775 + dxy : 0.025053 + + 3 C s : 2.832364 s : 2.832364 + pz : 0.894132 p : 2.873567 + px : 0.972885 + py : 1.006550 + dz2 : 0.014949 d : 0.261463 + dxz : 0.018750 + dyz : 0.049649 + dx2y2 : 0.055173 + dxy : 0.122943 + + 4 C s : 2.846254 s : 2.846254 + pz : 1.141099 p : 3.128995 + px : 0.945970 + py : 1.041925 + dz2 : 0.011488 d : 0.129516 + dxz : 0.020809 + dyz : 0.011995 + dx2y2 : 0.051062 + dxy : 0.034162 + + 5 C s : 2.823138 s : 2.823138 + pz : 1.005912 p : 2.985294 + px : 0.950007 + py : 1.029374 + dz2 : 0.012479 d : 0.182116 + dxz : 0.032233 + dyz : 0.020929 + dx2y2 : 0.062694 + dxy : 0.053782 + + 6 N s : 3.064232 s : 3.064232 + pz : 1.429403 p : 3.791666 + px : 1.186522 + py : 1.175741 + dz2 : 0.004973 d : 0.073966 + dxz : 0.012124 + dyz : 0.009357 + dx2y2 : 0.025030 + dxy : 0.022483 + + 7 C s : 2.860826 s : 2.860826 + pz : 1.011684 p : 2.953662 + px : 1.015127 + py : 0.926851 + dz2 : 0.010337 d : 0.155798 + dxz : 0.008264 + dyz : 0.029801 + dx2y2 : 0.059353 + dxy : 0.048043 + + 8 N s : 3.247149 s : 3.247149 + pz : 1.209076 p : 3.818422 + px : 1.121343 + py : 1.488002 + dz2 : 0.006691 d : 0.060241 + dxz : 0.009020 + dyz : 0.006583 + dx2y2 : 0.011927 + dxy : 0.026021 + + 9 C s : 2.842526 s : 2.842526 + pz : 1.091402 p : 3.041900 + px : 1.089832 + py : 0.860667 + dz2 : 0.015065 d : 0.089649 + dxz : 0.012769 + dyz : 0.021862 + dx2y2 : 0.028275 + dxy : 0.011678 + + 10 O s : 3.555044 s : 3.555044 + pz : 1.453488 p : 4.612836 + px : 1.479051 + py : 1.680297 + dz2 : 0.004281 d : 0.030482 + dxz : 0.006334 + dyz : 0.001295 + dx2y2 : 0.009050 + dxy : 0.009521 + + 11 O s : 3.557920 s : 3.557920 + pz : 1.434682 p : 4.609987 + px : 1.741956 + py : 1.433349 + dz2 : 0.004207 d : 0.029544 + dxz : 0.000037 + dyz : 0.006797 + dx2y2 : 0.012658 + dxy : 0.005846 + + 12 C s : 2.843262 s : 2.843262 + pz : 1.093716 p : 3.041301 + px : 1.037369 + py : 0.910215 + dz2 : 0.018328 d : 0.089152 + dxz : 0.005465 + dyz : 0.024525 + dx2y2 : 0.022595 + dxy : 0.018238 + + 13 H s : 0.898064 s : 0.898064 + pz : 0.013577 p : 0.064115 + px : 0.040910 + py : 0.009629 + + 14 H s : 0.904290 s : 0.904290 + pz : 0.016116 p : 0.068828 + px : 0.044684 + py : 0.008029 + + 15 H s : 0.893827 s : 0.893827 + pz : 0.026937 p : 0.066663 + px : 0.028810 + py : 0.010916 + + 16 H s : 0.893536 s : 0.893536 + pz : 0.014500 p : 0.067234 + px : 0.039300 + py : 0.013435 + + 17 H s : 0.900838 s : 0.900838 + pz : 0.035418 p : 0.063766 + px : 0.014911 + py : 0.013436 + + 18 H s : 0.886254 s : 0.886254 + pz : 0.025651 p : 0.066591 + px : 0.017009 + py : 0.023931 + + 19 H s : 0.892660 s : 0.892660 + pz : 0.038362 p : 0.064263 + px : 0.012030 + py : 0.013870 + + 20 H s : 0.778923 s : 0.778923 + pz : 0.033774 p : 0.119381 + px : 0.055119 + py : 0.030488 + + + + ***************************** + * 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 7.1491 7.0000 -0.1491 3.1770 3.1770 -0.0000 + 1 C 5.8222 6.0000 0.1778 4.3191 4.3191 -0.0000 + 2 N 7.2538 7.0000 -0.2538 3.2962 3.2962 0.0000 + 3 C 5.8619 6.0000 0.1381 4.2842 4.2842 0.0000 + 4 C 6.0638 6.0000 -0.0638 3.6755 3.6755 0.0000 + 5 C 5.9373 6.0000 0.0627 4.0614 4.0614 0.0000 + 6 N 7.2004 7.0000 -0.2004 3.5312 3.5312 0.0000 + 7 C 5.8782 6.0000 0.1218 3.9565 3.9565 0.0000 + 8 N 7.1423 7.0000 -0.1423 3.1443 3.1443 0.0000 + 9 C 5.9096 6.0000 0.0904 3.9073 3.9073 -0.0000 + 10 O 8.2098 8.0000 -0.2098 2.3227 2.3227 -0.0000 + 11 O 8.1877 8.0000 -0.1877 2.3746 2.3746 0.0000 + 12 C 5.9194 6.0000 0.0806 3.8992 3.8992 -0.0000 + 13 H 0.9528 1.0000 0.0472 0.9933 0.9933 0.0000 + 14 H 0.9700 1.0000 0.0300 1.0006 1.0006 -0.0000 + 15 H 0.9414 1.0000 0.0586 1.0094 1.0094 -0.0000 + 16 H 0.9413 1.0000 0.0587 1.0190 1.0190 0.0000 + 17 H 0.9477 1.0000 0.0523 0.9897 0.9897 0.0000 + 18 H 0.9241 1.0000 0.0759 1.0122 1.0122 0.0000 + 19 H 0.9338 1.0000 0.0662 0.9894 0.9894 0.0000 + 20 H 0.8534 1.0000 0.1466 1.0186 1.0186 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0721 B( 0-N , 3-C ) : 1.0488 B( 0-N , 20-H ) : 0.8894 +B( 1-C , 2-N ) : 1.0470 B( 1-C , 10-O ) : 2.0758 B( 2-N , 5-C ) : 1.1195 +B( 2-N , 9-C ) : 0.9621 B( 3-C , 4-C ) : 1.0037 B( 3-C , 11-O ) : 2.1332 +B( 4-C , 5-C ) : 1.3217 B( 4-C , 6-N ) : 1.1522 B( 5-C , 8-N ) : 1.4314 +B( 6-N , 7-C ) : 1.2592 B( 6-N , 12-C ) : 0.9665 B( 7-C , 8-N ) : 1.5222 +B( 7-C , 14-H ) : 0.9666 B( 9-C , 15-H ) : 0.9582 B( 9-C , 16-H ) : 0.9544 +B( 9-C , 17-H ) : 0.9706 B( 12-C , 13-H ) : 0.9626 B( 12-C , 18-H ) : 0.9582 +B( 12-C , 19-H ) : 0.9642 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 11 sec + +Total time .... 11.188 sec +Sum of individual times .... 9.590 sec ( 85.7%) + +SCF preparation .... 0.077 sec ( 0.7%) +Fock matrix formation .... 9.403 sec ( 84.0%) + Startup .... 0.002 sec ( 0.0% of F) + Split-RI-J .... 4.049 sec ( 43.1% of F) + XC integration .... 6.850 sec ( 72.8% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.563 sec ( 37.4% of XC) + Density eval. .... 1.732 sec ( 25.3% of XC) + XC-Functional eval. .... 0.389 sec ( 5.7% of XC) + XC-Potential eval. .... 1.910 sec ( 27.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.006 sec ( 0.1%) +Total Energy calculation .... 0.001 sec ( 0.0%) +Population analysis .... 0.030 sec ( 0.3%) +Orbital Transformation .... 0.010 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.013 sec ( 0.1%) +SOSCF solution .... 0.050 sec ( 0.4%) +Finished LeanSCF after 11.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.025467393 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.916149643644 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 21 +Number of basis functions ... 222 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.432148 -0.240939 0.047097 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -639.8906822503777221 Eh +Basis : AO + X Y Z +Electronic contribution: 4.530903085 1.566213126 -0.580021192 +Nuclear contribution : -6.097000076 -1.461061133 0.784851069 + ----------------------------------------- +Total Dipole Moment : -1.566096991 0.105151993 0.204829877 + ----------------------------------------- +Magnitude (a.u.) : 1.582931459 +Magnitude (Debye) : 4.023492018 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.044628 0.025375 0.016279 +Rotational constants in MHz : 1337.910846 760.709784 488.035225 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.369774 -0.793059 0.021196 +x,y,z [Debye]: 3.481689 -2.015795 0.053876 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 14.3 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + +It goes without saying that in many instances, there are alternative algorithms to achieve similar +results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances +ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also +fully appreciative of our colleagues work. Hence this citation list should not be read as indicating +that the listed papers, which are focused on our own work, are the only ones worth citing. It simply +meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your +own literature research and citing the relevant literature in a scientifically appropriate manner. + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.70019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. + Extension of the D3 dispersion coefficient model + J. Chem. Phys. 2017 147 , 034112 + doi.org/10.1063/1.4993215 + 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. + A generally applicable atomic-charge dependent London dispersion correction + J. Chem. Phys. 2019 150 , 154122 + doi.org/10.1063/1.5090222 + 4. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 344.288 sec (= 5.738 min) +Startup calculation ... 15.048 sec (= 0.251 min) 4.4 % +SCF iterations ... 210.766 sec (= 3.513 min) 61.2 % +Property calculations ... 0.095 sec (= 0.002 min) 0.0 % +SCF Gradient evaluation ... 118.323 sec (= 1.972 min) 34.4 % +Geometry relaxation ... 0.056 sec (= 0.001 min) 0.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 5 minutes 45 seconds 376 msec diff --git a/Kaffee/theobromine/orca_sscc.out b/Kaffee/theobromine/orca_sscc.out new file mode 100644 index 0000000..928d1c5 --- /dev/null +++ b/Kaffee/theobromine/orca_sscc.out @@ -0,0 +1,2904 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Mon Apr 20 12:23:12 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 39653 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theobromine + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %eprnmr +| 6> Nuclei = all H {ssall} +| 7> end +| 8> +| 9> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.487283 0.623265 -0.140069 + C 1.694362 -0.764857 -0.218007 + N 0.531549 -1.543188 -0.127461 + C 0.296402 1.368245 0.023369 + C -0.820849 0.461368 0.125782 + C -0.692406 -0.928877 0.045466 + N -2.179793 0.690137 0.274395 + C -2.767613 -0.542833 0.279124 + N -1.900101 -1.548172 0.140598 + C 0.651606 -2.993460 -0.188192 + O 2.807662 -1.252433 -0.359731 + O 0.290805 2.597889 0.058428 + C -2.812385 1.986927 0.448294 + H -3.900326 1.883705 0.280118 + H -3.854527 -0.659011 0.386402 + H 1.414434 -3.262032 -0.941470 + H -0.335976 -3.410154 -0.454358 + H 0.969453 -3.409289 0.790616 + H -2.383623 2.709405 -0.270100 + H -2.633680 2.378034 1.470166 + H 2.346681 1.174218 -0.220169 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.810558 1.177800 -0.264692 + 1 C 6.0000 0 12.011 3.201880 -1.445370 -0.411974 + 2 N 7.0000 0 14.007 1.004482 -2.916203 -0.240866 + 3 C 6.0000 0 12.011 0.560119 2.585608 0.044161 + 4 C 6.0000 0 12.011 -1.551180 0.871859 0.237694 + 5 C 6.0000 0 12.011 -1.308458 -1.755323 0.085918 + 6 N 7.0000 0 14.007 -4.119212 1.304170 0.518531 + 7 C 6.0000 0 12.011 -5.230031 -1.025806 0.527468 + 8 N 7.0000 0 14.007 -3.590671 -2.925621 0.265692 + 9 C 6.0000 0 12.011 1.231357 -5.656820 -0.355631 + 10 O 8.0000 0 15.999 5.305712 -2.366755 -0.679793 + 11 O 8.0000 0 15.999 0.549542 4.909299 0.110413 + 12 C 6.0000 0 12.011 -5.314637 3.754748 0.847153 + 13 H 1.0000 0 1.008 -7.370548 3.559687 0.529346 + 14 H 1.0000 0 1.008 -7.284000 -1.245350 0.730194 + 15 H 1.0000 0 1.008 2.672893 -6.164347 -1.779120 + 16 H 1.0000 0 1.008 -0.634903 -6.444257 -0.858612 + 17 H 1.0000 0 1.008 1.832001 -6.442623 1.494048 + 18 H 1.0000 0 1.008 -4.504395 5.120033 -0.510415 + 19 H 1.0000 0 1.008 -4.976934 4.493833 2.778211 + 20 H 1.0000 0 1.008 4.434584 2.218950 -0.416059 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405645307668 0.00000000 0.00000000 + N 2 1 0 1.402188217268 114.98702372 0.00000000 + C 1 2 3 1.414179881205 130.59376070 0.43854465 + C 4 1 2 1.442624037197 109.22127219 0.51201849 + C 3 2 1 1.380343288488 119.76103944 359.06966998 + N 5 4 1 1.386055509085 131.54169842 180.99716362 + C 7 5 4 1.365931819946 105.86150832 178.46037439 + N 8 7 5 1.335092891053 113.56098772 359.75646973 + C 3 2 1 1.456499506211 118.79391314 180.47233314 + O 2 1 3 1.223622874072 122.27346064 179.71810871 + O 4 1 2 1.230156423641 122.25570050 180.76297936 + C 7 5 4 1.453298938541 125.93530409 355.96746282 + H 13 7 5 1.105691443279 109.07409317 165.60434288 + H 8 7 5 1.098356927580 121.44477160 179.89122105 + H 10 3 2 1.105199177548 109.10387034 320.51860269 + H 10 3 2 1.104443948743 108.18084907 199.44522604 + H 10 3 2 1.109957464732 111.09206774 79.72047257 + H 13 7 5 1.105396423173 109.67003473 44.94455659 + H 13 7 5 1.108657993638 110.78807099 286.04911461 + H 1 2 3 1.023977607476 113.78874189 180.74118713 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.656284672924 0.00000000 0.00000000 + N 2 1 0 2.649751718848 114.98702372 0.00000000 + C 1 2 3 2.672412679579 130.59376070 0.43854465 + C 4 1 2 2.726164344514 109.22127219 0.51201849 + C 3 2 1 2.608470786039 119.76103944 359.06966998 + N 5 4 1 2.619265318584 131.54169842 180.99716362 + C 7 5 4 2.581237057307 105.86150832 178.46037439 + N 8 7 5 2.522959927436 113.56098772 359.75646973 + C 3 2 1 2.752385180931 118.79391314 180.47233314 + O 2 1 3 2.312312123198 122.27346064 179.71810871 + O 4 1 2 2.324658742566 122.25570050 180.76297936 + C 7 5 4 2.746336984561 125.93530409 355.96746282 + H 13 7 5 2.089454016418 109.07409317 165.60434288 + H 8 7 5 2.075593790422 121.44477160 179.89122105 + H 10 3 2 2.088523769000 109.10387034 320.51860269 + H 10 3 2 2.087096593392 108.18084907 199.44522604 + H 10 3 2 2.097515628645 111.09206774 79.72047257 + H 13 7 5 2.088896509213 109.67003473 44.94455659 + H 13 7 5 2.095059984159 110.78807099 286.04911461 + H 1 2 3 1.935037245398 113.78874189 180.74118713 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 3 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 4 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 21 +Number of basis functions ... 1449 +Number of shells ... 445 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 7449 + # of shells in Aux-J ... 1667 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7449 + # of shells in Aux-JK ... 1667 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7449 + # of shells in Aux-C ... 1667 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 445 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 99235 +Shell pairs after pre-screening ... 63220 +Total number of primitive shell pairs ... 189778 +Primitive shell pairs kept ... 93937 + la=0 lb=0: 8540 shell pairs + la=1 lb=0: 14340 shell pairs + la=1 lb=1: 6087 shell pairs + la=2 lb=0: 8916 shell pairs + la=2 lb=1: 7588 shell pairs + la=2 lb=2: 2401 shell pairs + la=3 lb=0: 4540 shell pairs + la=3 lb=1: 3918 shell pairs + la=3 lb=2: 2431 shell pairs + la=3 lb=3: 657 shell pairs + la=4 lb=0: 1407 shell pairs + la=4 lb=1: 1174 shell pairs + la=4 lb=2: 750 shell pairs + la=4 lb=3: 401 shell pairs + la=4 lb=4: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 1449 fit in memory +:Max Core in MB = 4096.00 + MB in use = 85.26 + MB left = 4010.74 + MB needed = 32.06 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 7.4 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 8.4 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 8.9 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.863025712018 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.306e-06 +Time for diagonalization ... 1.225 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.417 sec +Total time needed ... 2.343 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 ... 108723 +Total number of batches ... 1709 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5177 +Grids setup in 1.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 33.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 718.1 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 7449 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 1449 + Nuclear Repulsion ENuc .... 805.8630257120 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 6.4 sec) +Making the grid ... done ( 0.6 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 4.7 sec) + promolecular density results + # of electrons = 93.996683277 + EX = -80.672310991 + EC = -3.190866413 + EX+EC = -83.863177404 +Transforming the Hamiltonian ... done ( 0.4 sec) +Diagonalizing the Hamiltonian ... done ( 1.0 sec) +Back transforming the eigenvectors ... done ( 0.2 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 14.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 16.1 sec +Maximum memory used throughout the entire GUESS-calculation: 347.4 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -640.2898486831581977 0.00e+00 3.22e-04 5.64e-02 3.04e-01 0.700 103.7 + 2 -640.4685259502650752 -1.79e-01 1.94e-04 2.07e-02 8.67e-02 0.700 88.2 + ***Turning on AO-DIIS*** + 3 -640.5148515264770595 -4.63e-02 8.78e-05 9.25e-03 3.32e-02 0.700 85.5 + 4 -640.5511425474826410 -3.63e-02 1.56e-04 1.96e-02 2.52e-02 0.000 77.3 + 5 -640.6359800504631039 -8.48e-02 4.84e-05 5.94e-03 9.13e-03 0.000 77.9 + 6 -640.6370071687392738 -1.03e-03 2.53e-05 2.98e-03 4.15e-03 0.000 74.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -640.6371070808563672 -9.99e-05 1.28e-05 1.66e-03 1.73e-03 72.2 + *** Restarting incremental Fock matrix formation *** + 8 -640.6371249857468229 -1.79e-05 1.12e-05 1.09e-03 1.34e-04 86.1 + 9 -640.6371245443267526 4.41e-07 3.52e-06 3.24e-04 3.01e-04 66.6 + 10 -640.6371270919007657 -2.55e-06 4.33e-06 4.03e-04 2.33e-04 62.8 + 11 -640.6371257704065556 1.32e-06 1.11e-06 1.21e-04 2.05e-04 64.1 + 12 -640.6371278402821190 -2.07e-06 1.92e-06 1.98e-04 3.72e-05 62.0 + 13 -640.6371283046739791 -4.64e-07 7.00e-07 6.62e-05 6.15e-05 62.9 + 14 -640.6371278826820799 4.22e-07 9.47e-07 8.33e-05 2.49e-05 60.0 + 15 -640.6371273913571258 4.91e-07 5.49e-07 4.81e-05 2.94e-05 60.4 + 16 -640.6371281449448816 -7.54e-07 4.88e-07 3.10e-05 7.24e-06 58.6 + 17 -640.6371281728117992 -2.79e-08 1.78e-07 1.55e-05 1.78e-05 58.0 + 18 -640.6371274080815965 7.65e-07 8.07e-07 6.90e-05 3.00e-06 55.6 + 19 -640.6371275002427410 -9.22e-08 2.47e-07 2.32e-05 5.42e-06 58.6 + 20 -640.6371275135929864 -1.34e-08 4.34e-07 6.15e-05 1.22e-06 54.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 20 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -640.63712751627554 Eh -17432.62250 eV + +Components: +Nuclear Repulsion : 805.86302571201804 Eh 21928.64776 eV +Electronic Energy : -1446.50015322829358 Eh -39361.27026 eV +One Electron Energy: -2470.49959475488595 Eh -67225.71166 eV +Two Electron Energy: 1023.99944152659225 Eh 27864.44140 eV + +Virial components: +Potential Energy : -1278.41564662946666 Eh -34787.45830 eV +Kinetic Energy : 637.77851911319112 Eh 17354.83581 eV +Virial Ratio : 2.00448213340120 + +DFT components: +N(Alpha) : 47.000069183430 electrons +N(Beta) : 47.000069183430 electrons +N(Total) : 94.000138366860 electrons +E(X) : -81.925543194821 Eh +E(C) : -3.187389559033 Eh +E(XC) : -85.112932753853 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3350e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.1537e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.3393e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7332e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2167e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.5232e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.733126 -509.7543 + 1 2.0000 -18.729894 -509.6663 + 2 2.0000 -14.078655 -383.0997 + 3 2.0000 -14.057218 -382.5164 + 4 2.0000 -14.041665 -382.0931 + 5 2.0000 -13.998780 -380.9262 + 6 2.0000 -10.024720 -272.7865 + 7 2.0000 -10.005501 -272.2635 + 8 2.0000 -9.972208 -271.3576 + 9 2.0000 -9.970626 -271.3145 + 10 2.0000 -9.950122 -270.7566 + 11 2.0000 -9.937815 -270.4217 + 12 2.0000 -9.928683 -270.1732 + 13 2.0000 -0.988067 -26.8867 + 14 2.0000 -0.966475 -26.2991 + 15 2.0000 -0.955386 -25.9974 + 16 2.0000 -0.897425 -24.4202 + 17 2.0000 -0.853519 -23.2254 + 18 2.0000 -0.833722 -22.6867 + 19 2.0000 -0.723385 -19.6843 + 20 2.0000 -0.677610 -18.4387 + 21 2.0000 -0.663622 -18.0581 + 22 2.0000 -0.619986 -16.8707 + 23 2.0000 -0.602193 -16.3865 + 24 2.0000 -0.548902 -14.9364 + 25 2.0000 -0.530544 -14.4368 + 26 2.0000 -0.510317 -13.8864 + 27 2.0000 -0.462283 -12.5794 + 28 2.0000 -0.460052 -12.5187 + 29 2.0000 -0.452005 -12.2997 + 30 2.0000 -0.433522 -11.7967 + 31 2.0000 -0.416201 -11.3254 + 32 2.0000 -0.411674 -11.2022 + 33 2.0000 -0.392194 -10.6722 + 34 2.0000 -0.391749 -10.6600 + 35 2.0000 -0.385373 -10.4865 + 36 2.0000 -0.378199 -10.2913 + 37 2.0000 -0.377708 -10.2780 + 38 2.0000 -0.359132 -9.7725 + 39 2.0000 -0.351472 -9.5640 + 40 2.0000 -0.295812 -8.0495 + 41 2.0000 -0.269646 -7.3374 + 42 2.0000 -0.261228 -7.1084 + 43 2.0000 -0.254601 -6.9280 + 44 2.0000 -0.253041 -6.8856 + 45 2.0000 -0.227379 -6.1873 + 46 2.0000 -0.204275 -5.5586 + 47 0.0000 -0.077668 -2.1135 + 48 0.0000 -0.029250 -0.7959 + 49 0.0000 -0.023323 -0.6347 + 50 0.0000 -0.021482 -0.5846 + 51 0.0000 -0.007620 -0.2074 + 52 0.0000 0.003092 0.0841 + 53 0.0000 0.008921 0.2428 + 54 0.0000 0.019343 0.5263 + 55 0.0000 0.026573 0.7231 + 56 0.0000 0.034086 0.9275 + 57 0.0000 0.038535 1.0486 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.304319 + 1 C : 0.492217 + 2 N : -0.223241 + 3 C : 0.390751 + 4 C : -0.001755 + 5 C : 0.284211 + 6 N : -0.083855 + 7 C : 0.073028 + 8 N : -0.386591 + 9 C : -0.195701 + 10 O : -0.455062 + 11 O : -0.465258 + 12 C : -0.198306 + 13 H : 0.098086 + 14 H : 0.120715 + 15 H : 0.127495 + 16 H : 0.119352 + 17 H : 0.111510 + 18 H : 0.139444 + 19 H : 0.136106 + 20 H : 0.221175 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.480563 s : 3.480563 + pz : 1.542777 p : 3.740183 + px : 1.127237 + py : 1.070169 + dz2 : 0.009318 d : 0.076889 + dxz : 0.009543 + dyz : 0.013584 + dx2y2 : 0.018049 + dxy : 0.026394 + f0 : 0.001150 f : 0.006279 + f+1 : 0.000863 + f-1 : 0.000885 + f+2 : 0.000577 + f-2 : 0.000475 + f+3 : 0.001463 + f-3 : 0.000866 + g0 : 0.000015 g : 0.000405 + g+1 : 0.000015 + g-1 : 0.000027 + g+2 : 0.000025 + g-2 : 0.000028 + g+3 : 0.000008 + g-3 : 0.000059 + g+4 : 0.000114 + g-4 : 0.000113 + + 1 C s : 2.950114 s : 2.950114 + pz : 0.840395 p : 2.325381 + px : 0.753707 + py : 0.731280 + dz2 : 0.009868 d : 0.210757 + dxz : 0.060358 + dyz : 0.039359 + dx2y2 : 0.052111 + dxy : 0.049060 + f0 : 0.002460 f : 0.019942 + f+1 : 0.001794 + f-1 : 0.001346 + f+2 : 0.002521 + f-2 : 0.002462 + f+3 : 0.006276 + f-3 : 0.003083 + g0 : 0.000062 g : 0.001590 + g+1 : 0.000156 + g-1 : 0.000102 + g+2 : 0.000119 + g-2 : 0.000121 + g+3 : 0.000038 + g-3 : 0.000201 + g+4 : 0.000401 + g-4 : 0.000390 + + 2 N s : 3.476406 s : 3.476406 + pz : 1.504112 p : 3.596303 + px : 1.052150 + py : 1.040041 + dz2 : 0.010885 d : 0.141703 + dxz : 0.020695 + dyz : 0.023926 + dx2y2 : 0.039533 + dxy : 0.046664 + f0 : 0.001408 f : 0.008337 + f+1 : 0.000923 + f-1 : 0.000900 + f+2 : 0.000813 + f-2 : 0.000763 + f+3 : 0.002472 + f-3 : 0.001058 + g0 : 0.000018 g : 0.000493 + g+1 : 0.000034 + g-1 : 0.000036 + g+2 : 0.000030 + g-2 : 0.000036 + g+3 : 0.000009 + g-3 : 0.000073 + g+4 : 0.000125 + g-4 : 0.000131 + + 3 C s : 3.004213 s : 3.004213 + pz : 0.820210 p : 2.402440 + px : 0.800554 + py : 0.781676 + dz2 : 0.008142 d : 0.184377 + dxz : 0.025460 + dyz : 0.059915 + dx2y2 : 0.013014 + dxy : 0.077845 + f0 : 0.002163 f : 0.016845 + f+1 : 0.001039 + f-1 : 0.001593 + f+2 : 0.002135 + f-2 : 0.001866 + f+3 : 0.005519 + f-3 : 0.002530 + g0 : 0.000048 g : 0.001374 + g+1 : 0.000054 + g-1 : 0.000163 + g+2 : 0.000108 + g-2 : 0.000090 + g+3 : 0.000012 + g-3 : 0.000194 + g+4 : 0.000351 + g-4 : 0.000355 + + 4 C s : 3.184978 s : 3.184978 + pz : 1.100996 p : 2.702040 + px : 0.746134 + py : 0.854909 + dz2 : 0.008789 d : 0.099318 + dxz : 0.035697 + dyz : 0.020852 + dx2y2 : 0.017975 + dxy : 0.016005 + f0 : 0.002294 f : 0.014686 + f+1 : 0.001638 + f-1 : 0.001007 + f+2 : 0.002253 + f-2 : 0.000797 + f+3 : 0.003803 + f-3 : 0.002895 + g0 : 0.000032 g : 0.000734 + g+1 : 0.000073 + g-1 : 0.000039 + g+2 : 0.000068 + g-2 : 0.000036 + g+3 : 0.000058 + g-3 : 0.000073 + g+4 : 0.000176 + g-4 : 0.000180 + + 5 C s : 3.059300 s : 3.059300 + pz : 0.952355 p : 2.513872 + px : 0.770173 + py : 0.791343 + dz2 : 0.006525 d : 0.124174 + dxz : 0.046591 + dyz : 0.029680 + dx2y2 : 0.028597 + dxy : 0.012781 + f0 : 0.002505 f : 0.017455 + f+1 : 0.001907 + f-1 : 0.001100 + f+2 : 0.002282 + f-2 : 0.001695 + f+3 : 0.005812 + f-3 : 0.002154 + g0 : 0.000041 g : 0.000989 + g+1 : 0.000107 + g-1 : 0.000062 + g+2 : 0.000074 + g-2 : 0.000071 + g+3 : 0.000016 + g-3 : 0.000140 + g+4 : 0.000233 + g-4 : 0.000243 + + 6 N s : 3.408684 s : 3.408684 + pz : 1.421151 p : 3.517345 + px : 1.064961 + py : 1.031232 + dz2 : 0.010942 d : 0.147942 + dxz : 0.028306 + dyz : 0.025004 + dx2y2 : 0.044142 + dxy : 0.039548 + f0 : 0.001406 f : 0.009357 + f+1 : 0.000882 + f-1 : 0.001036 + f+2 : 0.001231 + f-2 : 0.000813 + f+3 : 0.001095 + f-3 : 0.002894 + g0 : 0.000021 g : 0.000527 + g+1 : 0.000043 + g-1 : 0.000047 + g+2 : 0.000038 + g-2 : 0.000032 + g+3 : 0.000073 + g-3 : 0.000013 + g+4 : 0.000132 + g-4 : 0.000128 + + 7 C s : 3.074072 s : 3.074072 + pz : 0.946803 p : 2.685229 + px : 0.961414 + py : 0.777012 + dz2 : 0.005351 d : 0.151976 + dxz : 0.014050 + dyz : 0.040424 + dx2y2 : 0.064226 + dxy : 0.027925 + f0 : 0.001991 f : 0.014746 + f+1 : 0.001387 + f-1 : 0.001213 + f+2 : 0.000644 + f-2 : 0.002520 + f+3 : 0.003194 + f-3 : 0.003798 + g0 : 0.000036 g : 0.000948 + g+1 : 0.000043 + g-1 : 0.000100 + g+2 : 0.000060 + g-2 : 0.000089 + g+3 : 0.000108 + g-3 : 0.000031 + g+4 : 0.000232 + g-4 : 0.000248 + + 8 N s : 3.704368 s : 3.704368 + pz : 1.213987 p : 3.603780 + px : 1.011591 + py : 1.378202 + dz2 : 0.007723 d : 0.071831 + dxz : 0.015748 + dyz : 0.013833 + dx2y2 : 0.012924 + dxy : 0.021603 + f0 : 0.001006 f : 0.006227 + f+1 : 0.000619 + f-1 : 0.000483 + f+2 : 0.000330 + f-2 : 0.001252 + f+3 : 0.001308 + f-3 : 0.001231 + g0 : 0.000021 g : 0.000385 + g+1 : 0.000031 + g-1 : 0.000041 + g+2 : 0.000014 + g-2 : 0.000038 + g+3 : 0.000028 + g-3 : 0.000042 + g+4 : 0.000082 + g-4 : 0.000087 + + 9 C s : 3.273674 s : 3.273674 + pz : 1.055383 p : 2.825883 + px : 1.042283 + py : 0.728217 + dz2 : 0.011755 d : 0.088409 + dxz : 0.012680 + dyz : 0.029842 + dx2y2 : 0.018322 + dxy : 0.015809 + f0 : 0.000992 f : 0.007156 + f+1 : 0.000565 + f-1 : 0.000976 + f+2 : 0.001643 + f-2 : 0.000301 + f+3 : 0.001416 + f-3 : 0.001263 + g0 : 0.000055 g : 0.000579 + g+1 : 0.000057 + g-1 : 0.000077 + g+2 : 0.000087 + g-2 : 0.000045 + g+3 : 0.000017 + g-3 : 0.000067 + g+4 : 0.000082 + g-4 : 0.000091 + + 10 O s : 3.893568 s : 3.893568 + pz : 1.469755 p : 4.521953 + px : 1.352998 + py : 1.699199 + dz2 : 0.003876 d : 0.036366 + dxz : 0.012058 + dyz : 0.002776 + dx2y2 : 0.008625 + dxy : 0.009030 + f0 : 0.000392 f : 0.002965 + f+1 : 0.000266 + f-1 : 0.000095 + f+2 : 0.000393 + f-2 : 0.000443 + f+3 : 0.000838 + f-3 : 0.000538 + g0 : 0.000012 g : 0.000210 + g+1 : 0.000038 + g-1 : 0.000008 + g+2 : 0.000014 + g-2 : 0.000015 + g+3 : 0.000008 + g-3 : 0.000035 + g+4 : 0.000048 + g-4 : 0.000032 + + 11 O s : 3.899610 s : 3.899610 + pz : 1.454197 p : 4.525862 + px : 1.786045 + py : 1.285620 + dz2 : 0.003801 d : 0.036659 + dxz : 0.000407 + dyz : 0.014056 + dx2y2 : 0.010121 + dxy : 0.008274 + f0 : 0.000412 f : 0.002917 + f+1 : 0.000056 + f-1 : 0.000227 + f+2 : 0.000786 + f-2 : 0.000031 + f+3 : 0.000903 + f-3 : 0.000503 + g0 : 0.000008 g : 0.000209 + g+1 : 0.000000 + g-1 : 0.000051 + g+2 : 0.000017 + g-2 : 0.000008 + g+3 : 0.000001 + g-3 : 0.000040 + g+4 : 0.000033 + g-4 : 0.000052 + + 12 C s : 3.279839 s : 3.279839 + pz : 1.063769 p : 2.824472 + px : 0.967186 + py : 0.793518 + dz2 : 0.014411 d : 0.086579 + dxz : 0.006081 + dyz : 0.031430 + dx2y2 : 0.021767 + dxy : 0.012890 + f0 : 0.000996 f : 0.006841 + f+1 : 0.000580 + f-1 : 0.000974 + f+2 : 0.000576 + f-2 : 0.001135 + f+3 : 0.001263 + f-3 : 0.001317 + g0 : 0.000068 g : 0.000574 + g+1 : 0.000040 + g-1 : 0.000098 + g+2 : 0.000058 + g-2 : 0.000057 + g+3 : 0.000063 + g-3 : 0.000007 + g+4 : 0.000094 + g-4 : 0.000090 + + 13 H s : 0.859233 s : 0.859233 + pz : 0.015075 p : 0.038383 + px : 0.011577 + py : 0.011730 + dz2 : 0.000384 d : 0.004263 + dxz : 0.001616 + dyz : 0.000128 + dx2y2 : 0.000464 + dxy : 0.001670 + f0 : 0.000005 f : 0.000035 + f+1 : 0.000006 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000012 + + 14 H s : 0.835865 s : 0.835865 + pz : 0.017009 p : 0.039854 + px : 0.015667 + py : 0.007178 + dz2 : 0.000326 d : 0.003547 + dxz : 0.001283 + dyz : 0.000071 + dx2y2 : 0.000639 + dxy : 0.001228 + f0 : 0.000005 f : 0.000019 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000001 + f+3 : -0.000000 + f-3 : 0.000003 + + 15 H s : 0.828230 s : 0.828230 + pz : 0.012282 p : 0.039886 + px : 0.016808 + py : 0.010796 + dz2 : 0.001472 d : 0.004354 + dxz : 0.000563 + dyz : 0.000552 + dx2y2 : 0.000939 + dxy : 0.000828 + f0 : 0.000008 f : 0.000035 + f+1 : 0.000008 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000005 + f+3 : 0.000006 + f-3 : 0.000001 + + 16 H s : 0.835840 s : 0.835840 + pz : 0.014036 p : 0.040350 + px : 0.016236 + py : 0.010077 + dz2 : 0.000497 d : 0.004423 + dxz : 0.001420 + dyz : 0.000246 + dx2y2 : 0.001245 + dxy : 0.001015 + f0 : 0.000004 f : 0.000036 + f+1 : 0.000007 + f-1 : 0.000002 + f+2 : 0.000006 + f-2 : 0.000004 + f+3 : 0.000011 + f-3 : 0.000002 + + 17 H s : 0.843486 s : 0.843486 + pz : 0.016073 p : 0.040669 + px : 0.015192 + py : 0.009404 + dz2 : 0.001342 d : 0.004301 + dxz : 0.001397 + dyz : 0.000693 + dx2y2 : 0.000594 + dxy : 0.000275 + f0 : 0.000011 f : 0.000034 + f+1 : 0.000008 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000003 + f+3 : 0.000001 + f-3 : 0.000001 + + 18 H s : 0.818695 s : 0.818695 + pz : 0.012058 p : 0.037587 + px : 0.015799 + py : 0.009731 + dz2 : 0.001442 d : 0.004241 + dxz : 0.000566 + dyz : 0.000447 + dx2y2 : 0.001078 + dxy : 0.000708 + f0 : 0.000007 f : 0.000034 + f+1 : 0.000003 + f-1 : 0.000007 + f+2 : 0.000005 + f-2 : 0.000004 + f+3 : 0.000001 + f-3 : 0.000007 + + 19 H s : 0.822283 s : 0.822283 + pz : 0.014766 p : 0.037401 + px : 0.013866 + py : 0.008769 + dz2 : 0.001217 d : 0.004177 + dxz : 0.001392 + dyz : 0.000935 + dx2y2 : 0.000342 + dxy : 0.000291 + f0 : 0.000012 f : 0.000033 + f+1 : 0.000008 + f-1 : 0.000003 + f+2 : 0.000005 + f-2 : 0.000005 + f+3 : 0.000000 + f-3 : 0.000001 + + 20 H s : 0.711243 s : 0.711243 + pz : 0.026341 p : 0.060802 + px : 0.019073 + py : 0.015388 + dz2 : 0.000554 d : 0.006676 + dxz : 0.001993 + dyz : 0.000898 + dx2y2 : 0.001801 + dxy : 0.001430 + f0 : 0.000019 f : 0.000104 + f+1 : 0.000009 + f-1 : 0.000004 + f+2 : 0.000006 + f-2 : 0.000028 + f+3 : 0.000028 + f-3 : 0.000010 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.465176 + 1 C : -0.564176 + 2 N : 0.224456 + 3 C : -0.501132 + 4 C : -0.120658 + 5 C : -0.279059 + 6 N : 0.220621 + 7 C : -0.073301 + 8 N : 0.222321 + 9 C : 0.277072 + 10 O : 0.221884 + 11 O : 0.206440 + 12 C : 0.287823 + 13 H : -0.063094 + 14 H : -0.072631 + 15 H : -0.064239 + 16 H : -0.068314 + 17 H : -0.059904 + 18 H : -0.057471 + 19 H : -0.056604 + 20 H : -0.145212 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.728817 s : 2.728817 + pz : 1.208906 p : 3.381143 + px : 1.086448 + py : 1.085789 + dz2 : 0.041887 d : 0.390009 + dxz : 0.035351 + dyz : 0.059240 + dx2y2 : 0.118634 + dxy : 0.134897 + f0 : 0.002924 f : 0.032745 + f+1 : 0.002496 + f-1 : 0.002881 + f+2 : 0.004145 + f-2 : 0.003127 + f+3 : 0.011460 + f-3 : 0.005711 + g0 : 0.000103 g : 0.002110 + g+1 : 0.000167 + g-1 : 0.000273 + g+2 : 0.000237 + g-2 : 0.000274 + g+3 : 0.000096 + g-3 : 0.000206 + g+4 : 0.000357 + g-4 : 0.000396 + + 1 C s : 2.576056 s : 2.576056 + pz : 0.745344 p : 2.588758 + px : 0.963589 + py : 0.879826 + dz2 : 0.096147 d : 1.201366 + dxz : 0.216980 + dyz : 0.159853 + dx2y2 : 0.367336 + dxy : 0.361049 + f0 : 0.009520 f : 0.183907 + f+1 : 0.013539 + f-1 : 0.009263 + f+2 : 0.025041 + f-2 : 0.026099 + f+3 : 0.065763 + f-3 : 0.034682 + g0 : 0.000756 g : 0.014089 + g+1 : 0.002353 + g-1 : 0.001294 + g+2 : 0.001555 + g-2 : 0.001578 + g+3 : 0.000340 + g-3 : 0.000964 + g+4 : 0.003045 + g-4 : 0.002202 + + 2 N s : 2.736481 s : 2.736481 + pz : 1.232964 p : 3.431392 + px : 1.116901 + py : 1.081528 + dz2 : 0.044902 d : 0.556949 + dxz : 0.084482 + dyz : 0.089394 + dx2y2 : 0.155838 + dxy : 0.182334 + f0 : 0.004674 f : 0.047904 + f+1 : 0.003399 + f-1 : 0.002854 + f+2 : 0.006112 + f-2 : 0.006458 + f+3 : 0.018303 + f-3 : 0.006104 + g0 : 0.000115 g : 0.002818 + g+1 : 0.000351 + g-1 : 0.000332 + g+2 : 0.000283 + g-2 : 0.000317 + g+3 : 0.000080 + g-3 : 0.000323 + g+4 : 0.000505 + g-4 : 0.000513 + + 3 C s : 2.593222 s : 2.593222 + pz : 0.730165 p : 2.615363 + px : 0.888030 + py : 0.997167 + dz2 : 0.084661 d : 1.123925 + dxz : 0.117372 + dyz : 0.228925 + dx2y2 : 0.280089 + dxy : 0.412879 + f0 : 0.008777 f : 0.156013 + f+1 : 0.006274 + f-1 : 0.013733 + f+2 : 0.024735 + f-2 : 0.015816 + f+3 : 0.058972 + f-3 : 0.027706 + g0 : 0.000527 g : 0.012608 + g+1 : 0.000597 + g-1 : 0.002571 + g+2 : 0.001210 + g-2 : 0.001458 + g+3 : 0.000114 + g-3 : 0.000990 + g+4 : 0.002034 + g-4 : 0.003107 + + 4 C s : 2.564795 s : 2.564795 + pz : 0.884870 p : 2.734656 + px : 0.883904 + py : 0.965882 + dz2 : 0.070997 d : 0.717071 + dxz : 0.128282 + dyz : 0.088612 + dx2y2 : 0.225783 + dxy : 0.203397 + f0 : 0.007017 f : 0.098412 + f+1 : 0.008510 + f-1 : 0.004985 + f+2 : 0.020397 + f-2 : 0.006201 + f+3 : 0.029112 + f-3 : 0.022190 + g0 : 0.000287 g : 0.005724 + g+1 : 0.000818 + g-1 : 0.000425 + g+2 : 0.000726 + g-2 : 0.000450 + g+3 : 0.000453 + g-3 : 0.000268 + g+4 : 0.000987 + g-4 : 0.001311 + + 5 C s : 2.559234 s : 2.559234 + pz : 0.792902 p : 2.652897 + px : 0.904781 + py : 0.955214 + dz2 : 0.081801 d : 0.929756 + dxz : 0.174937 + dyz : 0.130750 + dx2y2 : 0.261206 + dxy : 0.281061 + f0 : 0.007474 f : 0.129408 + f+1 : 0.010544 + f-1 : 0.006116 + f+2 : 0.019437 + f-2 : 0.017422 + f+3 : 0.047651 + f-3 : 0.020765 + g0 : 0.000401 g : 0.007764 + g+1 : 0.001238 + g-1 : 0.000721 + g+2 : 0.000830 + g-2 : 0.000854 + g+3 : 0.000188 + g-3 : 0.000544 + g+4 : 0.001708 + g-4 : 0.001280 + + 6 N s : 2.731435 s : 2.731435 + pz : 1.165814 p : 3.375470 + px : 1.104630 + py : 1.105026 + dz2 : 0.047415 d : 0.614061 + dxz : 0.109134 + dyz : 0.099860 + dx2y2 : 0.179309 + dxy : 0.178343 + f0 : 0.003664 f : 0.055223 + f+1 : 0.003005 + f-1 : 0.003657 + f+2 : 0.009889 + f-2 : 0.006614 + f+3 : 0.006874 + f-3 : 0.021519 + g0 : 0.000127 g : 0.003190 + g+1 : 0.000433 + g-1 : 0.000394 + g+2 : 0.000356 + g-2 : 0.000303 + g+3 : 0.000194 + g-3 : 0.000156 + g+4 : 0.000802 + g-4 : 0.000424 + + 7 C s : 2.590240 s : 2.590240 + pz : 0.783145 p : 2.624876 + px : 0.945977 + py : 0.895754 + dz2 : 0.063603 d : 0.740483 + dxz : 0.047418 + dyz : 0.157989 + dx2y2 : 0.284697 + dxy : 0.186776 + f0 : 0.006046 f : 0.110960 + f+1 : 0.006250 + f-1 : 0.008067 + f+2 : 0.005715 + f-2 : 0.023688 + f+3 : 0.027142 + f-3 : 0.034052 + g0 : 0.000315 g : 0.006742 + g+1 : 0.000389 + g-1 : 0.001321 + g+2 : 0.000686 + g-2 : 0.000929 + g+3 : 0.000385 + g-3 : 0.000167 + g+4 : 0.001141 + g-4 : 0.001409 + + 8 N s : 2.914568 s : 2.914568 + pz : 1.046785 p : 3.461399 + px : 1.088901 + py : 1.325712 + dz2 : 0.033781 d : 0.354959 + dxz : 0.080801 + dyz : 0.027460 + dx2y2 : 0.100511 + dxy : 0.112406 + f0 : 0.002717 f : 0.044257 + f+1 : 0.002744 + f-1 : 0.002325 + f+2 : 0.002115 + f-2 : 0.009756 + f+3 : 0.013503 + f-3 : 0.011095 + g0 : 0.000118 g : 0.002496 + g+1 : 0.000391 + g-1 : 0.000135 + g+2 : 0.000161 + g-2 : 0.000255 + g+3 : 0.000191 + g-3 : 0.000155 + g+4 : 0.000544 + g-4 : 0.000546 + + 9 C s : 2.535818 s : 2.535818 + pz : 0.949894 p : 2.681265 + px : 0.958025 + py : 0.773346 + dz2 : 0.064848 d : 0.445017 + dxz : 0.054788 + dyz : 0.122427 + dx2y2 : 0.111869 + dxy : 0.091085 + f0 : 0.007324 f : 0.058734 + f+1 : 0.003342 + f-1 : 0.008849 + f+2 : 0.011795 + f-2 : 0.003717 + f+3 : 0.011022 + f-3 : 0.012685 + g0 : 0.000111 g : 0.002093 + g+1 : 0.000006 + g-1 : 0.000449 + g+2 : 0.000215 + g-2 : 0.000103 + g+3 : 0.000026 + g-3 : 0.000342 + g+4 : 0.000362 + g-4 : 0.000479 + + 10 O s : 3.276495 s : 3.276495 + pz : 1.344206 p : 4.340151 + px : 1.468065 + py : 1.527881 + dz2 : 0.015260 d : 0.142770 + dxz : 0.032347 + dyz : 0.007793 + dx2y2 : 0.043700 + dxy : 0.043670 + f0 : 0.001697 f : 0.017063 + f+1 : 0.001867 + f-1 : 0.000627 + f+2 : 0.001679 + f-2 : 0.001852 + f+3 : 0.005657 + f-3 : 0.003683 + g0 : 0.000082 g : 0.001637 + g+1 : 0.000208 + g-1 : 0.000045 + g+2 : 0.000110 + g-2 : 0.000117 + g+3 : 0.000069 + g-3 : 0.000201 + g+4 : 0.000518 + g-4 : 0.000288 + + 11 O s : 3.285595 s : 3.285595 + pz : 1.329164 p : 4.347705 + px : 1.559924 + py : 1.458617 + dz2 : 0.014652 d : 0.142021 + dxz : 0.000706 + dyz : 0.035722 + dx2y2 : 0.040844 + dxy : 0.050097 + f0 : 0.001672 f : 0.016662 + f+1 : 0.000414 + f-1 : 0.001891 + f+2 : 0.002863 + f-2 : 0.000110 + f+3 : 0.006370 + f-3 : 0.003343 + g0 : 0.000060 g : 0.001576 + g+1 : 0.000003 + g-1 : 0.000249 + g+2 : 0.000133 + g-2 : 0.000081 + g+3 : 0.000015 + g-3 : 0.000198 + g+4 : 0.000269 + g-4 : 0.000569 + + 12 C s : 2.537617 s : 2.537617 + pz : 0.949767 p : 2.680346 + px : 0.915237 + py : 0.815342 + dz2 : 0.078095 d : 0.434642 + dxz : 0.026587 + dyz : 0.129856 + dx2y2 : 0.116543 + dxy : 0.083561 + f0 : 0.006975 f : 0.057509 + f+1 : 0.004864 + f-1 : 0.007315 + f+2 : 0.005617 + f-2 : 0.009980 + f+3 : 0.012398 + f-3 : 0.010359 + g0 : 0.000112 g : 0.002064 + g+1 : 0.000112 + g-1 : 0.000297 + g+2 : 0.000142 + g-2 : 0.000208 + g+3 : 0.000333 + g-3 : 0.000058 + g+4 : 0.000458 + g-4 : 0.000342 + + 13 H s : 0.778110 s : 0.778110 + pz : 0.067871 p : 0.224083 + px : 0.106117 + py : 0.050096 + dz2 : 0.005593 d : 0.059283 + dxz : 0.021677 + dyz : 0.000865 + dx2y2 : 0.011956 + dxy : 0.019193 + f0 : 0.000194 f : 0.001618 + f+1 : 0.000257 + f-1 : 0.000030 + f+2 : 0.000349 + f-2 : 0.000046 + f+3 : 0.000270 + f-3 : 0.000472 + + 14 H s : 0.802616 s : 0.802616 + pz : 0.066647 p : 0.212304 + px : 0.107131 + py : 0.038526 + dz2 : 0.004671 d : 0.056105 + dxz : 0.019764 + dyz : 0.000598 + dx2y2 : 0.013710 + dxy : 0.017362 + f0 : 0.000210 f : 0.001607 + f+1 : 0.000182 + f-1 : 0.000030 + f+2 : 0.000363 + f-2 : 0.000044 + f+3 : 0.000328 + f-3 : 0.000450 + + 15 H s : 0.770869 s : 0.770869 + pz : 0.088229 p : 0.231858 + px : 0.092066 + py : 0.051564 + dz2 : 0.018902 d : 0.059889 + dxz : 0.011778 + dyz : 0.008589 + dx2y2 : 0.010828 + dxy : 0.009792 + f0 : 0.000291 f : 0.001623 + f+1 : 0.000398 + f-1 : 0.000084 + f+2 : 0.000271 + f-2 : 0.000292 + f+3 : 0.000185 + f-3 : 0.000102 + + 16 H s : 0.770008 s : 0.770008 + pz : 0.069991 p : 0.236649 + px : 0.110743 + py : 0.055915 + dz2 : 0.006863 d : 0.060029 + dxz : 0.018843 + dyz : 0.003437 + dx2y2 : 0.015951 + dxy : 0.014935 + f0 : 0.000162 f : 0.001628 + f+1 : 0.000286 + f-1 : 0.000061 + f+2 : 0.000229 + f-2 : 0.000194 + f+3 : 0.000432 + f-3 : 0.000264 + + 17 H s : 0.777916 s : 0.777916 + pz : 0.101338 p : 0.221930 + px : 0.068085 + py : 0.052506 + dz2 : 0.018045 d : 0.058474 + dxz : 0.017765 + dyz : 0.013189 + dx2y2 : 0.005737 + dxy : 0.003737 + f0 : 0.000434 f : 0.001584 + f+1 : 0.000324 + f-1 : 0.000288 + f+2 : 0.000282 + f-2 : 0.000195 + f+3 : 0.000032 + f-3 : 0.000028 + + 18 H s : 0.767429 s : 0.767429 + pz : 0.085781 p : 0.228885 + px : 0.072497 + py : 0.070607 + dz2 : 0.018224 d : 0.059541 + dxz : 0.008208 + dyz : 0.011234 + dx2y2 : 0.011784 + dxy : 0.010090 + f0 : 0.000260 f : 0.001615 + f+1 : 0.000116 + f-1 : 0.000354 + f+2 : 0.000297 + f-2 : 0.000254 + f+3 : 0.000116 + f-3 : 0.000219 + + 19 H s : 0.774228 s : 0.774228 + pz : 0.105296 p : 0.222089 + px : 0.060364 + py : 0.056429 + dz2 : 0.018748 d : 0.058697 + dxz : 0.017272 + dyz : 0.016000 + dx2y2 : 0.003467 + dxy : 0.003209 + f0 : 0.000511 f : 0.001591 + f+1 : 0.000321 + f-1 : 0.000367 + f+2 : 0.000185 + f-2 : 0.000177 + f+3 : 0.000009 + f-3 : 0.000022 + + 20 H s : 0.698550 s : 0.698550 + pz : 0.103837 p : 0.326606 + px : 0.132391 + py : 0.090379 + dz2 : 0.008782 d : 0.115046 + dxz : 0.031411 + dyz : 0.013210 + dx2y2 : 0.033565 + dxy : 0.028078 + f0 : 0.000739 f : 0.005009 + f+1 : 0.000439 + f-1 : 0.000225 + f+2 : 0.000240 + f-2 : 0.001070 + f+3 : 0.001372 + f-3 : 0.000924 + + + + ***************************** + * 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 7.3043 7.0000 -0.3043 3.2118 3.2118 0.0000 + 1 C 5.5078 6.0000 0.4922 4.0929 4.0929 0.0000 + 2 N 7.2232 7.0000 -0.2232 3.2868 3.2868 0.0000 + 3 C 5.6092 6.0000 0.3908 4.1065 4.1065 0.0000 + 4 C 6.0018 6.0000 -0.0018 3.7549 3.7549 0.0000 + 5 C 5.7158 6.0000 0.2842 3.9074 3.9074 -0.0000 + 6 N 7.0839 7.0000 -0.0839 3.4170 3.4170 0.0000 + 7 C 5.9270 6.0000 0.0730 4.0647 4.0647 -0.0000 + 8 N 7.3866 7.0000 -0.3866 3.0143 3.0143 -0.0000 + 9 C 6.1957 6.0000 -0.1957 3.9017 3.9017 0.0000 + 10 O 8.4551 8.0000 -0.4551 2.0197 2.0197 0.0000 + 11 O 8.4653 8.0000 -0.4653 2.0159 2.0159 -0.0000 + 12 C 6.1983 6.0000 -0.1983 3.8746 3.8746 -0.0000 + 13 H 0.9019 1.0000 0.0981 1.0108 1.0108 0.0000 + 14 H 0.8793 1.0000 0.1207 1.0283 1.0283 -0.0000 + 15 H 0.8725 1.0000 0.1275 1.0078 1.0078 -0.0000 + 16 H 0.8806 1.0000 0.1194 1.0137 1.0137 -0.0000 + 17 H 0.8885 1.0000 0.1115 1.0092 1.0092 0.0000 + 18 H 0.8606 1.0000 0.1394 0.9978 0.9978 0.0000 + 19 H 0.8639 1.0000 0.1361 0.9927 0.9927 -0.0000 + 20 H 0.7788 1.0000 0.2212 1.0309 1.0309 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0905 B( 0-N , 3-C ) : 1.0688 B( 0-N , 20-H ) : 0.9428 +B( 1-C , 2-N ) : 1.1196 B( 1-C , 10-O ) : 1.8013 B( 2-N , 5-C ) : 1.1123 +B( 2-N , 9-C ) : 0.9450 B( 3-C , 4-C ) : 1.1647 B( 3-C , 11-O ) : 1.7958 +B( 4-C , 5-C ) : 1.3502 B( 4-C , 6-N ) : 1.1047 B( 5-C , 8-N ) : 1.3054 +B( 6-N , 7-C ) : 1.3409 B( 6-N , 12-C ) : 0.9189 B( 7-C , 8-N ) : 1.5129 +B( 7-C , 14-H ) : 0.9765 B( 9-C , 15-H ) : 0.9622 B( 9-C , 16-H ) : 0.9693 +B( 9-C , 17-H ) : 0.9722 B( 12-C , 13-H ) : 0.9783 B( 12-C , 18-H ) : 0.9609 +B( 12-C , 19-H ) : 0.9647 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 24 min 7 sec + +Total time .... 1447.603 sec +Sum of individual times .... 1391.259 sec ( 96.1%) + +SCF preparation .... 0.550 sec ( 0.0%) +Fock matrix formation .... 1351.253 sec ( 93.3%) + Startup .... 0.265 sec ( 0.0% of F) + Split-RI-J .... 1177.619 sec ( 87.2% of F) + XC integration .... 222.415 sec ( 16.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 29.825 sec ( 13.4% of XC) + Density eval. .... 76.516 sec ( 34.4% of XC) + XC-Functional eval. .... 1.269 sec ( 0.6% of XC) + XC-Potential eval. .... 112.626 sec ( 50.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 2.787 sec ( 0.2%) +Total Energy calculation .... 0.755 sec ( 0.1%) +Population analysis .... 0.970 sec ( 0.1%) +Orbital Transformation .... 3.943 sec ( 0.3%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 16.862 sec ( 1.2%) +SOSCF solution .... 14.138 sec ( 1.0%) +Finished LeanSCF after 1447.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 775.4 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 21 +Number of basis functions ... 1449 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... YES ( 8 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 8 nuclei) +Geometric perturbations ... NO ( 21 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.4321, -0.2409, 0.0471) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 8.2 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 4.3 sec) + +Property integrals calculated in 12.8 sec + +Maximum memory used throughout the entire PROPINT-calculation: 400.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -640.637127516276 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 21 +Number of basis functions ... 1449 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... NO +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... -0.432148 -0.240939 0.047097 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 63 perturbations) +Nucleus-orbit perturbations ... YES ( 15 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 15 +Total number of triplet perturbations ... 35 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1449 +Dimension of the CPSCF-problem ... 65894 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 15 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 2.8844e-17 ( 1.4 sec 15/ 15 done) + +CP-SCF equations solved in 1.4 sec +Response densities calculated in 0.8 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1449 +Dimension of the CPSCF-problem ... 65894 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 35 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.6537e-01 ( 140.2 sec 0/ 35 done) + ITERATION 1: ||err||_max = 6.0807e-02 ( 151.8 sec 0/ 35 done) + ITERATION 2: ||err||_max = 1.2549e-02 ( 153.3 sec 0/ 35 done) + ITERATION 3: ||err||_max = 1.0781e-03 ( 154.4 sec 20/ 35 done) + ITERATION 4: ||err||_max = 1.6349e-04 ( 66.8 sec 32/ 35 done) + ITERATION 5: ||err||_max = 1.7468e-05 ( 13.3 sec 35/ 35 done) + +CP-SCF equations solved in 679.8 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 1482.7 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 21 +Number of basis functions ... 1449 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.432148 -0.240939 0.047097 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... YES ( 8 nuclei, 13 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -640.6371275162755410 Eh +Basis : AO + X Y Z +Electronic contribution: 4.409493296 1.484043540 -0.575476105 +Nuclear contribution : -6.097000010 -1.461061304 0.784850353 + ----------------------------------------- +Total Dipole Moment : -1.687506714 0.022982236 0.209374248 + ----------------------------------------- +Magnitude (a.u.) : 1.700601266 +Magnitude (Debye) : 4.322584898 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.044628 0.025375 0.016279 +Rotational constants in MHz : 1337.910847 760.709846 488.035252 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.424280 -0.929104 0.015392 +x,y,z [Debye]: 3.620232 -2.361594 0.039124 + + + +Dipole moment calculation done in 0.7 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 13 + ---- + Number of nuclear pairs to calculate DSO terms: 13 + Number of nuclear pairs to calculate PSO terms: 13 + Number of nuclear pairs to calculate FC terms: 13 + Number of nuclear pairs to calculate SD terms: 13 + Number of nuclear pairs to calculate SD/FC terms: 13 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 8.6 sec) + +Processing PSO nuclear pairs ... done ( 2.5 sec) +Processing SD/FC nuclear pairs ... done ( 3.9 sec) + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5453 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7806 3.2545 -0.0905 + -3.0594 3.5486 -0.4178 + 0.1726 -0.3721 1.5710 +Paramagnetic contribution to J (Hz): + 0.3417 -3.2389 0.0929 + 3.0231 -2.8335 0.3721 + -0.1617 0.3473 -1.9133 +Fermi-contact contribution to J (Hz): + -0.2643 0.0000 0.0000 + 0.0000 -0.2643 0.0000 + 0.0000 0.0000 -0.2643 +Spin-dipolar contribution to J (Hz): + 0.0932 -0.0538 -0.0207 + 0.0619 0.1235 -0.0114 + 0.0123 -0.0037 0.0032 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3470 -0.0090 0.0356 + -0.0090 0.4039 -0.0923 + 0.0356 -0.0923 -0.0569 + +Total spin-spin coupling tensor J (Hz): + -0.9570 -0.0472 0.0174 + 0.0166 0.9783 -0.1495 + 0.0589 -0.1207 -0.6603 + + Diagonalized JT*J matrix: + + J[13,14](DSO) 1.492 0.395 2.453 iso= 1.446 + J[13,14](PSO) -1.828 -0.485 -2.092 iso= -1.468 + J[13,14](FC) -0.264 -0.264 -0.264 iso= -0.264 + J[13,14](SD) 0.003 0.098 0.118 iso= 0.073 + J[13,14](SD/FC) -0.068 -0.122 0.189 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) -0.665 -0.378 0.404 iso= -0.213 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8124 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.5123 2.4554 -0.5398 + 9.8866 -4.2320 -0.3115 + -7.9329 -1.6404 -5.3031 +Paramagnetic contribution to J (Hz): + -1.0135 -1.5280 0.0079 + -8.3073 3.9376 -0.4500 + 6.9684 0.8825 4.6291 +Fermi-contact contribution to J (Hz): + -12.6534 0.0000 0.0000 + 0.0000 -12.6534 0.0000 + 0.0000 0.0000 -12.6534 +Spin-dipolar contribution to J (Hz): + 0.6157 -0.3366 0.6412 + 0.3329 0.2384 -0.3713 + -0.2557 -0.6136 0.3602 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.5240 -0.5309 -1.0895 + -0.5309 1.4653 3.3697 + -1.0895 3.3697 0.0590 + +Total spin-spin coupling tensor J (Hz): + -12.0629 0.0599 -0.9802 + 1.3814 -11.2441 2.2369 + -2.3096 1.9981 -12.9081 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -6.124 7.519 -8.418 iso= -2.341 + J[13,18](PSO) 4.846 -5.047 7.754 iso= 2.518 + J[13,18](FC) -12.653 -12.653 -12.653 iso= -12.653 + J[13,18](SD) -0.209 0.551 0.873 iso= 0.405 + J[13,18](SD/FC) 4.405 -1.540 -2.865 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) -9.735 -11.170 -15.310 iso= -12.072 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8069 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7467 1.2654 2.5857 + 5.5418 -5.4582 1.8817 + 12.2347 1.6295 -0.8184 +Paramagnetic contribution to J (Hz): + 1.6183 -0.8878 -1.4019 + -4.7403 4.5046 -0.9702 + -10.4513 -0.8652 1.4555 +Fermi-contact contribution to J (Hz): + -12.2564 0.0000 0.0000 + 0.0000 -12.2564 0.0000 + 0.0000 0.0000 -12.2564 +Spin-dipolar contribution to J (Hz): + 0.7342 -0.1966 -0.6622 + 0.1067 -0.0907 0.2764 + 0.3705 0.3894 0.6022 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.9913 -0.1214 0.8373 + -0.1214 3.5803 -1.9678 + 0.8373 -1.9678 -1.5892 + +Total spin-spin coupling tensor J (Hz): + -12.6419 0.0595 1.3589 + 0.7869 -9.7204 -0.7800 + 2.9911 -0.8141 -12.6063 + + Diagonalized JT*J matrix: + + J[13,19](DSO) -6.172 7.650 -8.501 iso= -2.341 + J[13,19](PSO) 4.876 -5.118 7.820 iso= 2.526 + J[13,19](FC) -12.256 -12.256 -12.256 iso= -12.256 + J[13,19](SD) -0.213 0.583 0.876 iso= 0.415 + J[13,19](SD/FC) 4.261 -1.386 -2.875 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) -9.504 -10.528 -14.937 iso= -11.656 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5449 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0532 0.1895 -0.0695 + -2.5803 -0.5472 0.3121 + -0.7199 0.1588 -0.6974 +Paramagnetic contribution to J (Hz): + 0.1337 -0.3027 0.0338 + 2.4775 0.5520 -0.2945 + 0.6887 -0.1411 0.6518 +Fermi-contact contribution to J (Hz): + 0.0208 0.0000 0.0000 + 0.0000 0.0208 0.0000 + 0.0000 0.0000 0.0208 +Spin-dipolar contribution to J (Hz): + 0.0052 -0.0054 -0.0005 + 0.0032 -0.0057 -0.0042 + 0.0016 -0.0050 0.0119 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0211 0.0076 -0.0028 + 0.0076 -0.0430 -0.0077 + -0.0028 -0.0077 0.0219 + +Total spin-spin coupling tensor J (Hz): + 0.1276 -0.1110 -0.0390 + -0.0920 -0.0232 0.0057 + -0.0325 0.0050 0.0090 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -0.809 -1.483 0.995 iso= -0.433 + J[14,16](PSO) 0.758 1.412 -0.832 iso= 0.446 + J[14,16](FC) 0.021 0.021 0.021 iso= 0.021 + J[14,16](SD) 0.013 -0.004 0.002 iso= 0.004 + J[14,16](SD/FC) 0.021 -0.019 -0.002 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 0.004 -0.074 0.183 iso= 0.038 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7337 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1014 0.7937 -0.0434 + 3.4853 0.2741 -0.4167 + -1.0263 -1.4662 -2.1527 +Paramagnetic contribution to J (Hz): + 2.0014 -0.6104 -0.0035 + -3.3390 -0.0624 0.3367 + 1.0116 1.4234 2.0381 +Fermi-contact contribution to J (Hz): + -0.7911 0.0000 0.0000 + 0.0000 -0.7911 0.0000 + 0.0000 0.0000 -0.7911 +Spin-dipolar contribution to J (Hz): + 0.0083 -0.0353 0.0083 + 0.0199 -0.0277 0.0118 + -0.0012 -0.0014 0.0022 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0901 -0.1373 -0.1222 + -0.1373 -0.1243 -0.0866 + -0.1222 -0.0866 0.2144 + +Total spin-spin coupling tensor J (Hz): + -0.9729 0.0107 -0.1609 + 0.0288 -0.7314 -0.1548 + -0.1381 -0.1309 -0.6891 + + Diagonalized JT*J matrix: + + J[14,18](DSO) 0.438 -2.364 -2.054 iso= -1.327 + J[14,18](PSO) -0.320 2.330 1.968 iso= 1.326 + J[14,18](FC) -0.791 -0.791 -0.791 iso= -0.791 + J[14,18](SD) -0.016 -0.009 0.008 iso= -0.006 + J[14,18](SD/FC) 0.161 0.012 -0.173 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) -0.528 -0.822 -1.043 iso= -0.798 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4480 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5271 0.3857 0.1146 + 3.1687 0.5478 0.0617 + 2.0465 2.3973 -1.2458 +Paramagnetic contribution to J (Hz): + 1.3972 -0.2085 -0.0228 + -3.0277 -0.3224 0.0866 + -1.9929 -2.2927 1.1143 +Fermi-contact contribution to J (Hz): + -1.1330 0.0000 0.0000 + 0.0000 -1.1330 0.0000 + 0.0000 0.0000 -1.1330 +Spin-dipolar contribution to J (Hz): + 0.0067 -0.0171 -0.0317 + 0.0297 0.0056 -0.0274 + 0.0027 0.0175 0.0109 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1738 -0.0739 0.1404 + -0.0739 0.0657 0.0655 + 0.1404 0.0655 0.1081 + +Total spin-spin coupling tensor J (Hz): + -1.4299 0.0862 0.2004 + 0.0968 -0.8364 0.1865 + 0.1967 0.1876 -1.1455 + + Diagonalized JT*J matrix: + + J[14,19](DSO) 1.970 -1.863 -2.332 iso= -0.742 + J[14,19](PSO) -1.663 1.707 2.144 iso= 0.730 + J[14,19](FC) -1.133 -1.133 -1.133 iso= -1.133 + J[14,19](SD) 0.002 0.001 0.020 iso= 0.008 + J[14,19](SD/FC) 0.116 0.115 -0.230 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -0.707 -1.172 -1.532 iso= -1.137 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8230 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 6.4862 -2.2523 -7.7645 + 4.0033 -7.3635 -2.8686 + 0.4087 -0.4361 -5.8827 +Paramagnetic contribution to J (Hz): + -4.3376 2.3063 6.6446 + -3.3758 6.3517 2.9847 + -1.0459 0.7476 5.2467 +Fermi-contact contribution to J (Hz): + -12.1726 0.0000 0.0000 + 0.0000 -12.1726 0.0000 + 0.0000 0.0000 -12.1726 +Spin-dipolar contribution to J (Hz): + 0.4872 -0.1157 -0.5767 + 0.4383 0.1492 0.3540 + 0.5028 0.6001 0.5241 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.2801 -1.1578 0.4673 + -1.1578 2.3654 -3.1363 + 0.4673 -3.1363 -1.0847 + +Total spin-spin coupling tensor J (Hz): + -10.8170 -1.2196 -1.2293 + -0.0920 -10.6699 -2.6662 + 0.3329 -2.2246 -13.3692 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -6.125 7.554 -8.189 iso= -2.253 + J[15,16](PSO) 4.867 -5.142 7.536 iso= 2.420 + J[15,16](FC) -12.173 -12.173 -12.173 iso= -12.173 + J[15,16](SD) -0.204 0.512 0.852 iso= 0.387 + J[15,16](SD/FC) 4.481 -1.521 -2.960 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) -9.154 -10.769 -14.933 iso= -11.619 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7944 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.2590 0.2851 0.7021 + 2.5902 -7.1057 -3.8770 + -7.6555 2.3299 7.2724 +Paramagnetic contribution to J (Hz): + 5.5335 -0.6034 -1.3720 + -2.7319 6.0410 3.2537 + 6.6144 -2.4474 -4.9389 +Fermi-contact contribution to J (Hz): + -13.5556 0.0000 0.0000 + 0.0000 -13.5556 0.0000 + 0.0000 0.0000 -13.5556 +Spin-dipolar contribution to J (Hz): + 0.6036 -0.5691 0.3732 + -0.3932 0.1428 -0.3775 + -0.4920 0.0318 0.6287 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.2429 2.7607 0.1823 + 2.7607 2.5271 1.0432 + 0.1823 1.0432 -1.2838 + +Total spin-spin coupling tensor J (Hz): + -14.9204 1.8733 -0.1144 + 2.2259 -11.9504 0.0423 + -1.3508 0.9575 -11.8772 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -6.182 8.178 -8.088 iso= -2.031 + J[15,17](PSO) 4.875 -5.604 7.365 iso= 2.212 + J[15,17](FC) -13.556 -13.556 -13.556 iso= -13.556 + J[15,17](SD) -0.181 0.658 0.899 iso= 0.458 + J[15,17](SD/FC) 4.155 -1.391 -2.764 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) -10.889 -11.714 -16.144 iso= -12.916 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5902 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3940 2.0420 0.6727 + -0.2757 0.7897 1.2522 + 0.0210 -0.0557 -1.8947 +Paramagnetic contribution to J (Hz): + 2.3094 -2.0008 -0.6563 + 0.3146 -0.6705 -1.2308 + -0.0024 0.0842 1.8285 +Fermi-contact contribution to J (Hz): + 0.0415 0.0000 0.0000 + 0.0000 0.0415 0.0000 + 0.0000 0.0000 0.0415 +Spin-dipolar contribution to J (Hz): + 0.0165 0.0120 0.0004 + -0.0074 0.0073 -0.0039 + -0.0044 -0.0009 0.0098 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0220 0.0360 0.0437 + 0.0360 -0.0651 -0.0329 + 0.0437 -0.0329 0.0431 + +Total spin-spin coupling tensor J (Hz): + -0.0046 0.0891 0.0605 + 0.0674 0.1028 -0.0155 + 0.0579 -0.0054 0.0282 + + Diagonalized JT*J matrix: + + J[15,20](DSO) -2.022 -2.555 1.077 iso= -1.166 + J[15,20](PSO) 1.962 2.463 -0.957 iso= 1.156 + J[15,20](FC) 0.041 0.041 0.041 iso= 0.041 + J[15,20](SD) 0.010 0.014 0.009 iso= 0.011 + J[15,20](SD/FC) 0.064 -0.037 -0.026 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,20](Total) 0.056 -0.073 0.144 iso= 0.042 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8039 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7947 2.1037 3.6516 + -3.4514 -7.5987 -1.6597 + 10.9889 3.6430 0.4903 +Paramagnetic contribution to J (Hz): + 0.0281 -1.6613 -2.0441 + 3.4341 6.6184 1.2131 + -9.0537 -3.6720 0.2070 +Fermi-contact contribution to J (Hz): + -12.5104 0.0000 0.0000 + 0.0000 -12.5104 0.0000 + 0.0000 0.0000 -12.5104 +Spin-dipolar contribution to J (Hz): + 0.5203 0.5946 -0.3324 + 0.1571 0.2902 -0.6101 + 0.5421 -0.1938 0.5007 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6732 -2.3607 -0.6265 + -2.3607 1.5578 2.5426 + -0.6265 2.5426 -0.8862 + +Total spin-spin coupling tensor J (Hz): + -11.8404 -1.3237 0.6485 + -2.2208 -11.6427 1.4860 + 1.8507 2.3199 -12.1986 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -6.148 7.963 -8.128 iso= -2.105 + J[16,17](PSO) 4.858 -5.435 7.431 iso= 2.284 + J[16,17](FC) -12.510 -12.510 -12.510 iso= -12.510 + J[16,17](SD) -0.193 0.614 0.890 iso= 0.437 + J[16,17](SD/FC) 4.262 -1.398 -2.866 iso= -0.001 + --------------- --------------- --------------- --------------- + J[16,17](Total) -9.732 -10.767 -15.183 iso= -11.894 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8915 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1677 2.0213 -0.7281 + 0.1897 0.3372 -1.4151 + 0.0271 -0.2460 -1.8949 +Paramagnetic contribution to J (Hz): + 2.1106 -1.9801 0.7149 + -0.1331 -0.2378 1.3962 + -0.0488 0.2100 1.8307 +Fermi-contact contribution to J (Hz): + -0.0680 0.0000 0.0000 + 0.0000 -0.0680 0.0000 + 0.0000 0.0000 -0.0680 +Spin-dipolar contribution to J (Hz): + 0.0004 0.0034 -0.0007 + -0.0072 -0.0026 0.0035 + 0.0045 0.0028 -0.0012 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0459 0.0062 -0.0258 + 0.0062 -0.0976 0.0164 + -0.0258 0.0164 0.0517 + +Total spin-spin coupling tensor J (Hz): + -0.0787 0.0508 -0.0396 + 0.0557 -0.0689 0.0010 + -0.0429 -0.0168 -0.0817 + + Diagonalized JT*J matrix: + + J[17,20](DSO) 0.244 -1.750 -2.220 iso= -1.242 + J[17,20](PSO) -0.188 1.731 2.161 iso= 1.234 + J[17,20](FC) -0.068 -0.068 -0.068 iso= -0.068 + J[17,20](SD) -0.005 0.001 0.001 iso= -0.001 + J[17,20](SD/FC) 0.012 0.002 -0.014 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,20](Total) -0.005 -0.084 -0.140 iso= -0.076 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7891 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.9958 0.1051 0.1659 + -0.5050 -7.4884 1.7802 + -3.9599 -7.9335 7.3359 +Paramagnetic contribution to J (Hz): + 4.8196 0.2409 -0.6082 + 0.7656 6.7763 -2.0520 + 3.4539 7.0347 -4.9314 +Fermi-contact contribution to J (Hz): + -14.7359 0.0000 0.0000 + 0.0000 -14.7359 0.0000 + 0.0000 0.0000 -14.7359 +Spin-dipolar contribution to J (Hz): + 0.0455 0.4592 0.2574 + 0.4538 0.6790 0.4525 + -0.2731 -0.3234 0.6953 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.3123 -3.0999 -0.1014 + -3.0999 -0.7937 -0.3469 + -0.1014 -0.3469 -1.5185 + +Total spin-spin coupling tensor J (Hz): + -13.5543 -2.2947 -0.2862 + -2.3855 -15.5628 -0.1662 + -0.8805 -1.5691 -13.1546 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -6.264 8.181 -8.065 iso= -2.049 + J[18,19](PSO) 4.950 -5.599 7.314 iso= 2.222 + J[18,19](FC) -14.736 -14.736 -14.736 iso= -14.736 + J[18,19](SD) -0.182 0.684 0.918 iso= 0.473 + J[18,19](SD/FC) 4.220 -1.427 -2.792 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) -12.012 -12.898 -17.362 iso= -14.091 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9734 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7599 -1.7878 0.6739 + 0.4645 -1.6548 -0.1020 + -0.1758 0.1500 -1.2574 +Paramagnetic contribution to J (Hz): + -0.6728 1.7351 -0.6711 + -0.5003 1.6162 0.1060 + 0.1760 -0.1480 1.2126 +Fermi-contact contribution to J (Hz): + 0.0050 0.0000 0.0000 + 0.0000 0.0050 0.0000 + 0.0000 0.0000 0.0050 +Spin-dipolar contribution to J (Hz): + 0.0117 0.0029 -0.0048 + 0.0082 0.0079 -0.0005 + 0.0016 0.0019 0.0067 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0054 0.0214 0.0102 + 0.0214 -0.0245 0.0053 + 0.0102 0.0053 0.0191 + +Total spin-spin coupling tensor J (Hz): + 0.1092 -0.0284 0.0082 + -0.0061 -0.0502 0.0087 + 0.0119 0.0092 -0.0139 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -1.269 -1.832 0.949 iso= -0.717 + J[18,20](PSO) 1.226 1.778 -0.848 iso= 0.719 + J[18,20](FC) 0.005 0.005 0.005 iso= 0.005 + J[18,20](SD) 0.007 0.011 0.008 iso= 0.009 + J[18,20](SD/FC) 0.019 -0.012 -0.007 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) -0.012 -0.050 0.107 iso= 0.015 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 13 H 14 H 15 H 16 H 17 H 18 H + 13 H 0.000 -0.213 0.000 0.000 0.000 -12.072 + 14 H -0.213 0.000 0.000 0.038 0.000 -0.798 + 15 H 0.000 0.000 0.000 -11.619 -12.916 0.000 + 16 H 0.000 0.038 -11.619 0.000 -11.894 0.000 + 17 H 0.000 0.000 -12.916 -11.894 0.000 0.000 + 18 H -12.072 -0.798 0.000 0.000 0.000 0.000 + 19 H -11.656 -1.137 0.000 0.000 0.000 -14.091 + 20 H 0.000 0.000 0.042 0.000 -0.076 0.015 + 19 H 20 H + 13 H -11.656 0.000 + 14 H -1.137 0.000 + 15 H 0.000 0.042 + 16 H 0.000 0.000 + 17 H 0.000 -0.076 + 18 H -14.091 0.015 + 19 H 0.000 0.000 + 20 H 0.000 0.000 + +NMR spin-spin coupling calculation done in 15.0 sec + +Maximum memory used throughout the entire PROP-calculation: 406.0 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + +It goes without saying that in many instances, there are alternative algorithms to achieve similar +results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances +ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also +fully appreciative of our colleagues work. Hence this citation list should not be read as indicating +that the listed papers, which are focused on our own work, are the only ones worth citing. It simply +meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your +own literature research and citing the relevant literature in a scientifically appropriate manner. + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.70019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. + Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra + Angew. Chem., Int. Ed. 2017 56 , 14763-14769 + doi.org/10.1002/anie.201708266 + 3. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 2223.396 sec (= 37.057 min) +Startup calculation ... 34.812 sec (= 0.580 min) 1.6 % +SCF iterations ... 1464.273 sec (= 24.405 min) 65.9 % +Property integrals ... 14.720 sec (= 0.245 min) 0.7 % +SCF Response ... 691.340 sec (= 11.522 min) 31.1 % +Property calculations ... 18.251 sec (= 0.304 min) 0.8 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 37 minutes 4 seconds 408 msec diff --git a/Kaffee/theobromine/output b/Kaffee/theobromine/output new file mode 100644 index 0000000..f29383c --- /dev/null +++ b/Kaffee/theobromine/output @@ -0,0 +1,79 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + NMR Couplings File: orca_sscc.property.txt + Simulated spectrometer frequency : 80.00 MHz + Corresponding spectrometer fieldstrength : 1.88 Tesla + User-defined shielding reference value for nuclei of type 1 : 31.770000 ppm + User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 21 + +Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 2 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.7700 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 13 4.49 9.00 + 14 7.75 1.00 + 15 4.11 9.00 + 20 7.65 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 188.1000 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 161.76 1.00 + 3 164.86 1.00 + 4 122.51 1.00 + 5 164.29 1.00 + 7 151.10 1.00 + 9 39.33 1.00 + 12 45.07 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 7, ref value 107.7063 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 32.69 2.00 + 2 0.00 2.00 + 6 35.78 2.00 + 8 114.21 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 4.7177 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 0.00 5.00 + 11 46.83 5.00 + +----------------------------------------------------- +Total time ... 0.206 sec (= 0.003 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ +