diff --git a/Kaffee/xanthine/orca.inp b/Kaffee/xanthine/orca.inp new file mode 100644 index 0000000..a010366 --- /dev/null +++ b/Kaffee/xanthine/orca.inp @@ -0,0 +1,2 @@ +!PBE D4 DEF2-SVP OPT +* xyzfile 0 1 orca.xyz diff --git a/Kaffee/xanthine/orca_nmr.inp b/Kaffee/xanthine/orca_nmr.inp new file mode 100644 index 0000000..9b09151 --- /dev/null +++ b/Kaffee/xanthine/orca_nmr.inp @@ -0,0 +1,3 @@ +!TPSS pcSseg-3 autoaux tightscf NMR + +*xyzfile 0 1 orca_opt.xyz diff --git a/Kaffee/xanthine/orca_opt.out b/Kaffee/xanthine/orca_opt.out new file mode 100644 index 0000000..a4f1af2 --- /dev/null +++ b/Kaffee/xanthine/orca_opt.out @@ -0,0 +1,2542 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Tue Apr 14 12:11:48 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 30463 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/xanthine + *********************************** + + + +*************************************** +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: Old DensityContainer found on disk! + Will remove this file - + If you want to keep old densities, please start your calculation with a different basename. + + +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 .... 50 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 77 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,N 0) 1.4073 0.525200 + 2. B(N 2,C 1) 1.3976 0.544277 + 3. B(C 3,N 0) 1.4175 0.505786 + 4. B(C 4,C 3) 1.4460 0.508605 + 5. B(C 5,C 4) 1.3956 0.612101 + 6. B(C 5,N 2) 1.3758 0.589634 + 7. B(N 6,C 4) 1.3810 0.578465 + 8. B(C 7,N 6) 1.3654 0.612431 + 9. B(N 8,C 7) 1.3345 0.686096 + 10. B(N 8,C 5) 1.3613 0.621713 + 11. B(H 9,C 7) 1.0975 0.350302 + 12. B(O 10,C 1) 1.2208 1.041852 + 13. B(O 11,C 3) 1.2267 1.019700 + 14. B(H 12,N 6) 1.0211 0.415360 + 15. B(H 13,N 2) 1.0212 0.415193 + 16. B(H 14,N 0) 1.0241 0.410932 + 17. A(C 1,N 0,H 14) 113.9518 0.345710 + 18. A(C 1,N 0,C 3) 130.5115 0.401176 + 19. A(C 3,N 0,H 14) 115.5368 0.343531 + 20. A(N 0,C 1,N 2) 113.8693 0.406402 + 21. A(N 0,C 1,O 10) 122.8813 0.456649 + 22. A(N 2,C 1,O 10) 123.2494 0.459630 + 23. A(C 5,N 2,H 13) 121.1231 0.353139 + 24. A(C 1,N 2,H 13) 117.0679 0.348397 + 25. A(C 1,N 2,C 5) 121.8082 0.414825 + 26. A(N 0,C 3,C 4) 109.4011 0.401487 + 27. A(C 4,C 3,O 11) 128.0991 0.455230 + 28. A(N 0,C 3,O 11) 122.4999 0.451759 + 29. A(C 3,C 4,N 6) 131.9241 0.411129 + 30. A(C 3,C 4,C 5) 123.5940 0.417984 + 31. A(C 5,C 4,N 6) 104.4819 0.424921 + 32. A(N 2,C 5,C 4) 120.8158 0.426378 + 33. A(C 4,C 5,N 8) 111.9092 0.430448 + 34. A(N 2,C 5,N 8) 127.2749 0.424784 + 35. A(C 7,N 6,H 12) 128.2679 0.355441 + 36. A(C 4,N 6,H 12) 124.9816 0.352022 + 37. A(C 4,N 6,C 7) 106.7506 0.422198 + 38. A(N 8,C 7,H 9) 124.9168 0.355141 + 39. A(N 6,C 7,H 9) 122.1912 0.348386 + 40. A(N 6,C 7,N 8) 112.8920 0.435318 + 41. A(C 5,N 8,C 7) 103.9663 0.436499 + 42. D(N 2,C 1,N 0,H 14) 179.9530 0.021887 + 43. D(O 10,C 1,N 0,C 3) 179.9119 0.021887 + 44. D(N 2,C 1,N 0,C 3) -0.0864 0.021887 + 45. D(O 10,C 1,N 0,H 14) -0.0487 0.021887 + 46. D(C 5,N 2,C 1,N 0) 0.1375 0.023585 + 47. D(H 13,N 2,C 1,O 10) -0.1987 0.023585 + 48. D(C 5,N 2,C 1,O 10) -179.8608 0.023585 + 49. D(H 13,N 2,C 1,N 0) 179.7996 0.023585 + 50. D(O 11,C 3,N 0,H 14) 0.0205 0.020240 + 51. D(O 11,C 3,N 0,C 1) -179.9396 0.020240 + 52. D(C 4,C 3,N 0,H 14) 179.9901 0.020240 + 53. D(C 4,C 3,N 0,C 1) 0.0300 0.020240 + 54. D(N 6,C 4,C 3,N 0) -179.9504 0.017627 + 55. D(C 5,C 4,C 3,O 11) 179.9447 0.017627 + 56. D(C 5,C 4,C 3,N 0) -0.0227 0.017627 + 57. D(N 6,C 4,C 3,O 11) 0.0169 0.017627 + 58. D(N 8,C 5,C 4,N 6) 0.0045 0.025887 + 59. D(N 2,C 5,C 4,N 6) -179.9750 0.025887 + 60. D(N 2,C 5,C 4,C 3) 0.0806 0.025887 + 61. D(N 8,C 5,N 2,H 13) 0.2329 0.027946 + 62. D(N 8,C 5,N 2,C 1) 179.8815 0.027946 + 63. D(N 8,C 5,C 4,C 3) -179.9400 0.025887 + 64. D(C 4,C 5,N 2,H 13) -179.7910 0.027946 + 65. D(C 4,C 5,N 2,C 1) -0.1425 0.027946 + 66. D(H 12,N 6,C 4,C 5) 179.9834 0.026829 + 67. D(H 12,N 6,C 4,C 3) -0.0788 0.026829 + 68. D(C 7,N 6,C 4,C 5) -0.0057 0.026829 + 69. D(C 7,N 6,C 4,C 3) 179.9321 0.026829 + 70. D(H 9,C 7,N 6,C 4) 179.9949 0.030314 + 71. D(N 8,C 7,N 6,H 12) -179.9832 0.030314 + 72. D(N 8,C 7,N 6,C 4) 0.0054 0.030314 + 73. D(H 9,C 7,N 6,H 12) 0.0063 0.030314 + 74. D(C 5,N 8,C 7,H 9) -179.9917 0.035118 + 75. D(C 5,N 8,C 7,N 6) -0.0025 0.035118 + 76. D(C 7,N 8,C 5,C 4) -0.0013 0.028370 + 77. D(C 7,N 8,C 5,N 2) 179.9765 0.028370 + ----------------------------------------------------------------- + +Number of atoms .... 15 +Number of degrees of freedom .... 77 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.505761 0.619438 -0.145979 + C 1.704680 -0.754135 -0.378643 + N 0.533976 -1.514460 -0.311407 + C 0.320743 1.342760 0.140212 + C -0.801332 0.431405 0.176572 + C -0.687962 -0.942131 -0.043000 + N -2.147329 0.633924 0.409738 + C -2.750358 -0.587895 0.320608 + N -1.891646 -1.571819 0.045907 + H -3.830495 -0.718717 0.464538 + O 2.801627 -1.233906 -0.617192 + O 0.316222 2.556354 0.318720 + H -2.577475 1.538509 0.608288 + H 0.621866 -2.518529 -0.475930 + H 2.362930 1.177672 -0.194197 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.845475 1.170569 -0.275860 + 1 C 6.0000 0 12.011 3.221379 -1.425108 -0.715532 + 2 N 7.0000 0 14.007 1.009069 -2.861915 -0.588473 + 3 C 6.0000 0 12.011 0.606116 2.537448 0.264963 + 4 C 6.0000 0 12.011 -1.514298 0.815237 0.333673 + 5 C 6.0000 0 12.011 -1.300060 -1.780369 -0.081259 + 6 N 7.0000 0 14.007 -4.057863 1.197942 0.774292 + 7 C 6.0000 0 12.011 -5.197423 -1.110961 0.605862 + 8 N 7.0000 0 14.007 -3.574692 -2.970307 0.086752 + 9 H 1.0000 0 1.008 -7.238587 -1.358179 0.877850 + 10 O 8.0000 0 15.999 5.294308 -2.331745 -1.166324 + 11 O 8.0000 0 15.999 0.597574 4.830810 0.602294 + 12 H 1.0000 0 1.008 -4.870721 2.907361 1.149498 + 13 H 1.0000 0 1.008 1.175156 -4.759331 -0.899378 + 14 H 1.0000 0 1.008 4.465291 2.225478 -0.366980 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.407268625941 0.00000000 0.00000000 + N 2 1 0 1.397556317429 113.86928834 0.00000000 + C 1 2 3 1.417521307602 130.51148416 359.91356732 + C 4 1 2 1.446008558756 109.40105035 0.02998559 + C 3 2 1 1.375767589367 121.80820159 0.13749836 + N 5 4 1 1.380973454491 131.92412591 180.04956971 + C 7 5 4 1.365441358465 106.75057473 179.93212747 + N 8 7 5 1.334523326677 112.89198553 0.00000000 + H 8 7 5 1.097509428165 122.19124448 179.99494493 + O 2 1 3 1.220810804116 122.88130385 179.99834150 + O 4 1 2 1.226661089725 122.49985798 180.06043135 + H 7 5 4 1.021138028137 124.98157391 359.92121241 + H 3 2 1 1.021247971339 117.06786228 179.79962689 + H 1 2 3 1.024055480229 113.95175156 179.95297463 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.659352299888 0.00000000 0.00000000 + N 2 1 0 2.640998696673 113.86928834 0.00000000 + C 1 2 3 2.678727060366 130.51148416 359.91356732 + C 4 1 2 2.732560163356 109.40105035 0.02998559 + C 3 2 1 2.599823967829 121.80820159 0.13749836 + N 5 4 1 2.609661627203 131.92412591 180.04956971 + C 7 5 4 2.580310219428 106.75057473 179.93212747 + N 8 7 5 2.521883606749 112.89198553 0.00000000 + H 8 7 5 2.073992248627 122.19124448 179.99494493 + O 2 1 3 2.306998081111 122.88130385 179.99834150 + O 4 1 2 2.318053518717 122.49985798 180.06043135 + H 7 5 4 1.929671218112 124.98157391 359.92121241 + H 3 2 1 1.929878980653 117.06786228 179.79962689 + H 1 2 3 1.935184403574 113.95175156 179.95297463 + +--------------------- +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 H : 4s1p contracted to 2s1p pattern {31/1} + Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 15 +Number of basis functions ... 174 +Number of shells ... 78 +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 ... 583 + # of shells in Aux-J ... 185 + 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 = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2792 +Total number of primitive shell pairs ... 11783 +Primitive shell pairs kept ... 7571 + la=0 lb=0: 761 shell pairs + la=1 lb=0: 984 shell pairs + la=1 lb=1: 333 shell pairs + la=2 lb=0: 388 shell pairs + la=2 lb=1: 265 shell pairs + la=2 lb=2: 61 shell pairs + +Checking whether 4 symmetric matrices of dimension 174 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.00 + MB left = 4089.00 + MB needed = 0.46 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 592.996100123736 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.443e-04 +Time for diagonalization ... 0.003 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 ... 0.004 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 ... 79219 +Total number of batches ... 1246 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5281 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.8 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 32.8 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 .... 583 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 78 + Basis Dimension Dim .... 174 + Nuclear Repulsion ENuc .... 592.9961001237 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 78.000187414 + EX = -69.268002813 + EC = -2.663858277 + EX+EC = -71.931861090 +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 ( 0.5 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 12.0 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 *** + 1 -561.1400245111274216 0.00e+00 6.71e-03 1.94e-01 2.62e-01 0.700 1.0 + 2 -561.2958957625701260 -1.56e-01 3.48e-03 9.83e-02 7.28e-02 0.700 0.9 + ***Turning on AO-DIIS*** + 3 -561.3342549357221287 -3.84e-02 9.61e-04 1.58e-02 3.38e-02 0.700 0.9 + 4 -561.3651085628578130 -3.09e-02 1.52e-03 2.83e-02 2.85e-02 0.000 0.9 + 5 -561.4386349994545071 -7.35e-02 4.93e-04 9.06e-03 1.20e-02 0.000 0.9 + 6 -561.4395579194695074 -9.23e-04 1.67e-04 4.05e-03 3.84e-03 0.000 0.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -561.4396546154687258 -9.67e-05 6.83e-05 1.39e-03 1.45e-03 0.8 + *** Restarting incremental Fock matrix formation *** + 8 -561.4396697805389067 -1.52e-05 6.10e-05 1.42e-03 1.57e-04 1.0 + 9 -561.4396690296794077 7.51e-07 3.00e-05 7.61e-04 3.24e-04 0.8 + 10 -561.4396712016894071 -2.17e-06 3.07e-05 6.76e-04 1.77e-04 0.8 + 11 -561.4396707858434183 4.16e-07 1.69e-05 3.64e-04 1.77e-04 0.8 + 12 -561.4396719743765516 -1.19e-06 1.41e-05 3.34e-04 4.86e-05 0.8 + 13 -561.4396718689849877 1.05e-07 8.45e-06 2.23e-04 6.04e-05 0.8 + 14 -561.4396720742754496 -2.05e-07 6.33e-06 1.44e-04 3.01e-05 0.7 + 15 -561.4396720322413330 4.20e-08 3.98e-06 7.95e-05 4.26e-05 0.7 + 16 -561.4396721010994042 -6.89e-08 1.48e-06 3.70e-05 6.49e-06 0.7 + 17 -561.4396720965123677 4.59e-09 9.61e-07 2.63e-05 1.25e-05 0.7 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -561.43967210007395 Eh -15277.55017 eV + +Components: +Nuclear Repulsion : 592.99610012373637 Eh 16136.24424 eV +Electronic Energy : -1154.43577222381032 Eh -31413.79441 eV +One Electron Energy: -1940.51396765291929 Eh -52804.06957 eV +Two Electron Energy: 786.07819542910897 Eh 21390.27516 eV + +Virial components: +Potential Energy : -1117.90357536630245 Eh -30419.70279 eV +Kinetic Energy : 556.46390326622839 Eh 15142.15262 eV +Virial Ratio : 2.00894176388556 + +DFT components: +N(Alpha) : 38.999996322907 electrons +N(Beta) : 38.999996322907 electrons +N(Total) : 77.999992645814 electrons +E(X) : -70.114470936828 Eh +E(C) : -2.683750516987 Eh +E(XC) : -72.798221453816 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.5870e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6275e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.6065e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4529e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2547e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.1505e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.740545 -509.9561 + 1 2.0000 -18.735944 -509.8310 + 2 2.0000 -14.085815 -383.2945 + 3 2.0000 -14.060802 -382.6139 + 4 2.0000 -14.049793 -382.3143 + 5 2.0000 -14.007389 -381.1604 + 6 2.0000 -10.036126 -273.0969 + 7 2.0000 -10.014374 -272.5050 + 8 2.0000 -9.983912 -271.6760 + 9 2.0000 -9.982596 -271.6403 + 10 2.0000 -9.948069 -270.7007 + 11 2.0000 -0.976217 -26.5642 + 12 2.0000 -0.956406 -26.0251 + 13 2.0000 -0.942690 -25.6519 + 14 2.0000 -0.880851 -23.9692 + 15 2.0000 -0.838528 -22.8175 + 16 2.0000 -0.812622 -22.1126 + 17 2.0000 -0.708267 -19.2729 + 18 2.0000 -0.620812 -16.8932 + 19 2.0000 -0.608167 -16.5491 + 20 2.0000 -0.582857 -15.8603 + 21 2.0000 -0.570696 -15.5294 + 22 2.0000 -0.520143 -14.1538 + 23 2.0000 -0.485732 -13.2174 + 24 2.0000 -0.450499 -12.2587 + 25 2.0000 -0.444875 -12.1057 + 26 2.0000 -0.427222 -11.6253 + 27 2.0000 -0.412969 -11.2375 + 28 2.0000 -0.401280 -10.9194 + 29 2.0000 -0.378934 -10.3113 + 30 2.0000 -0.369702 -10.0601 + 31 2.0000 -0.367523 -10.0008 + 32 2.0000 -0.313770 -8.5381 + 33 2.0000 -0.267488 -7.2787 + 34 2.0000 -0.264943 -7.2095 + 35 2.0000 -0.249227 -6.7818 + 36 2.0000 -0.246532 -6.7085 + 37 2.0000 -0.220417 -5.9978 + 38 2.0000 -0.207178 -5.6376 + 39 0.0000 -0.071892 -1.9563 + 40 0.0000 -0.019085 -0.5193 + 41 0.0000 -0.011126 -0.3028 + 42 0.0000 0.015558 0.4233 + 43 0.0000 0.035428 0.9640 + 44 0.0000 0.055748 1.5170 + 45 0.0000 0.063906 1.7390 + 46 0.0000 0.091911 2.5010 + 47 0.0000 0.113962 3.1011 + 48 0.0000 0.131531 3.5792 + 49 0.0000 0.154088 4.1929 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.162357 + 1 C : 0.138634 + 2 N : -0.085571 + 3 C : 0.156487 + 4 C : -0.132286 + 5 C : 0.035740 + 6 N : -0.046606 + 7 C : 0.118999 + 8 N : -0.134746 + 9 H : 0.037458 + 10 O : -0.191143 + 11 O : -0.175327 + 12 H : 0.144130 + 13 H : 0.147585 + 14 H : 0.149002 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.402477 s : 3.402477 + pz : 1.575272 p : 3.743423 + px : 1.111265 + py : 1.056886 + dz2 : 0.002183 d : 0.016457 + dxz : 0.001702 + dyz : 0.002760 + dx2y2 : 0.004714 + dxy : 0.005098 + + 1 C s : 2.989296 s : 2.989296 + pz : 0.915705 p : 2.743369 + px : 0.883876 + py : 0.943788 + dz2 : 0.009087 d : 0.128701 + dxz : 0.024514 + dyz : 0.016109 + dx2y2 : 0.040592 + dxy : 0.038399 + + 2 N s : 3.359757 s : 3.359757 + pz : 1.580433 p : 3.707378 + px : 1.057609 + py : 1.069337 + dz2 : 0.002207 d : 0.018436 + dxz : 0.004288 + dyz : 0.001400 + dx2y2 : 0.005396 + dxy : 0.005145 + + 3 C s : 2.979282 s : 2.979282 + pz : 0.895862 p : 2.753280 + px : 0.985952 + py : 0.871467 + dz2 : 0.007314 d : 0.110951 + dxz : 0.009825 + dyz : 0.024593 + dx2y2 : 0.021405 + dxy : 0.047814 + + 4 C s : 3.124202 s : 3.124202 + pz : 1.150573 p : 2.958751 + px : 0.875751 + py : 0.932427 + dz2 : 0.005219 d : 0.049333 + dxz : 0.010263 + dyz : 0.005684 + dx2y2 : 0.016147 + dxy : 0.012020 + + 5 C s : 3.021624 s : 3.021624 + pz : 1.014904 p : 2.865858 + px : 0.835785 + py : 1.015168 + dz2 : 0.006306 d : 0.076779 + dxz : 0.016846 + dyz : 0.009473 + dx2y2 : 0.023865 + dxy : 0.020288 + + 6 N s : 3.362685 s : 3.362685 + pz : 1.497431 p : 3.660320 + px : 1.123807 + py : 1.039082 + dz2 : 0.002133 d : 0.023601 + dxz : 0.005632 + dyz : 0.002904 + dx2y2 : 0.006473 + dxy : 0.006459 + + 7 C s : 3.110045 s : 3.110045 + pz : 1.004766 p : 2.703384 + px : 0.876619 + py : 0.821999 + dz2 : 0.005379 d : 0.067572 + dxz : 0.005976 + dyz : 0.013840 + dx2y2 : 0.024642 + dxy : 0.017735 + + 8 N s : 3.537025 s : 3.537025 + pz : 1.195563 p : 3.568566 + px : 0.979121 + py : 1.393883 + dz2 : 0.003475 d : 0.029155 + dxz : 0.003969 + dyz : 0.005672 + dx2y2 : 0.005592 + dxy : 0.010446 + + 9 H s : 0.940716 s : 0.940716 + pz : 0.005232 p : 0.021826 + px : 0.014577 + py : 0.002017 + + 10 O s : 3.730560 s : 3.730560 + pz : 1.443269 p : 4.443054 + px : 1.366045 + py : 1.633741 + dz2 : 0.002171 d : 0.017529 + dxz : 0.004717 + dyz : 0.001024 + dx2y2 : 0.004699 + dxy : 0.004916 + + 11 O s : 3.711275 s : 3.711275 + pz : 1.417998 p : 4.446991 + px : 1.713961 + py : 1.315032 + dz2 : 0.002031 d : 0.017061 + dxz : 0.000106 + dyz : 0.005334 + dx2y2 : 0.005777 + dxy : 0.003813 + + 12 H s : 0.812795 s : 0.812795 + pz : 0.011328 p : 0.043075 + px : 0.009586 + py : 0.022161 + + 13 H s : 0.809786 s : 0.809786 + pz : 0.011327 p : 0.042628 + px : 0.006165 + py : 0.025136 + + 14 H s : 0.809557 s : 0.809557 + pz : 0.010007 p : 0.041441 + px : 0.019708 + py : 0.011726 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.000448 + 1 C : 0.057165 + 2 N : 0.032493 + 3 C : 0.033159 + 4 C : -0.106558 + 5 C : 0.004022 + 6 N : 0.105424 + 7 C : 0.035672 + 8 N : -0.123791 + 9 H : 0.030181 + 10 O : -0.194754 + 11 O : -0.189131 + 12 H : 0.106632 + 13 H : 0.106396 + 14 H : 0.102642 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.088776 s : 3.088776 + pz : 1.519553 p : 3.862823 + px : 1.177009 + py : 1.166261 + dz2 : 0.005497 d : 0.047953 + dxz : 0.003582 + dyz : 0.005896 + dx2y2 : 0.015146 + dxy : 0.017831 + + 1 C s : 2.812717 s : 2.812717 + pz : 0.913719 p : 2.837788 + px : 0.980903 + py : 0.943166 + dz2 : 0.019477 d : 0.292330 + dxz : 0.048460 + dyz : 0.033354 + dx2y2 : 0.098362 + dxy : 0.092676 + + 2 N s : 3.053146 s : 3.053146 + pz : 1.528144 p : 3.861805 + px : 1.164129 + py : 1.169532 + dz2 : 0.004909 d : 0.052555 + dxz : 0.008819 + dyz : 0.002915 + dx2y2 : 0.018570 + dxy : 0.017342 + + 3 C s : 2.833178 s : 2.833178 + pz : 0.893500 p : 2.871566 + px : 0.971121 + py : 1.006945 + dz2 : 0.016907 d : 0.262097 + dxz : 0.020864 + dyz : 0.048761 + dx2y2 : 0.054337 + dxy : 0.121228 + + 4 C s : 2.849067 s : 2.849067 + pz : 1.127328 p : 3.127410 + px : 0.951480 + py : 1.048603 + dz2 : 0.012504 d : 0.130080 + dxz : 0.021519 + dyz : 0.012270 + dx2y2 : 0.050493 + dxy : 0.033295 + + 5 C s : 2.824110 s : 2.824110 + pz : 1.002369 p : 2.989872 + px : 0.951616 + py : 1.035887 + dz2 : 0.013951 d : 0.181996 + dxz : 0.032876 + dyz : 0.020530 + dx2y2 : 0.062397 + dxy : 0.052243 + + 6 N s : 3.043777 s : 3.043777 + pz : 1.445089 p : 3.789509 + px : 1.179370 + py : 1.165050 + dz2 : 0.004131 d : 0.061290 + dxz : 0.011596 + dyz : 0.005610 + dx2y2 : 0.020473 + dxy : 0.019479 + + 7 C s : 2.862565 s : 2.862565 + pz : 1.001190 p : 2.946447 + px : 1.016353 + py : 0.928904 + dz2 : 0.011451 d : 0.155316 + dxz : 0.009655 + dyz : 0.029220 + dx2y2 : 0.057556 + dxy : 0.047434 + + 8 N s : 3.251625 s : 3.251625 + pz : 1.201628 p : 3.811927 + px : 1.119700 + py : 1.490599 + dz2 : 0.006903 d : 0.060240 + dxz : 0.008890 + dyz : 0.007130 + dx2y2 : 0.011511 + dxy : 0.025806 + + 9 H s : 0.900929 s : 0.900929 + pz : 0.015811 p : 0.068890 + px : 0.044594 + py : 0.008486 + + 10 O s : 3.554135 s : 3.554135 + pz : 1.451012 p : 4.609848 + px : 1.481577 + py : 1.677259 + dz2 : 0.004235 d : 0.030771 + dxz : 0.006876 + dyz : 0.001493 + dx2y2 : 0.008763 + dxy : 0.009404 + + 11 O s : 3.556294 s : 3.556294 + pz : 1.425956 p : 4.602899 + px : 1.740918 + py : 1.436025 + dz2 : 0.004171 d : 0.029937 + dxz : 0.000154 + dyz : 0.007376 + dx2y2 : 0.012399 + dxy : 0.005838 + + 12 H s : 0.774311 s : 0.774311 + pz : 0.033356 p : 0.119057 + px : 0.025665 + py : 0.060037 + + 13 H s : 0.773127 s : 0.773127 + pz : 0.035704 p : 0.120477 + px : 0.015607 + py : 0.069166 + + 14 H s : 0.777936 s : 0.777936 + pz : 0.032970 p : 0.119423 + px : 0.055117 + py : 0.031335 + + + + ***************************** + * 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 7.1624 7.0000 -0.1624 3.1494 3.1494 0.0000 + 1 C 5.8614 6.0000 0.1386 4.3763 4.3763 -0.0000 + 2 N 7.0856 7.0000 -0.0856 3.2603 3.2603 -0.0000 + 3 C 5.8435 6.0000 0.1565 4.2753 4.2753 -0.0000 + 4 C 6.1323 6.0000 -0.1323 3.7366 3.7366 -0.0000 + 5 C 5.9643 6.0000 0.0357 4.0985 4.0985 0.0000 + 6 N 7.0466 7.0000 -0.0466 3.5066 3.5066 0.0000 + 7 C 5.8810 6.0000 0.1190 3.9681 3.9681 0.0000 + 8 N 7.1347 7.0000 -0.1347 3.1332 3.1332 -0.0000 + 9 H 0.9625 1.0000 0.0375 0.9961 0.9961 0.0000 + 10 O 8.1911 8.0000 -0.1911 2.3415 2.3415 -0.0000 + 11 O 8.1753 8.0000 -0.1753 2.3926 2.3926 -0.0000 + 12 H 0.8559 1.0000 0.1441 0.9966 0.9966 0.0000 + 13 H 0.8524 1.0000 0.1476 1.0115 1.0115 -0.0000 + 14 H 0.8510 1.0000 0.1490 1.0167 1.0167 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0578 B( 0-N , 3-C ) : 1.0356 B( 0-N , 14-H ) : 0.8905 +B( 1-C , 2-N ) : 1.0697 B( 1-C , 10-O ) : 2.1297 B( 2-N , 5-C ) : 1.1413 +B( 2-N , 13-H ) : 0.9002 B( 3-C , 4-C ) : 0.9928 B( 3-C , 11-O ) : 2.1791 +B( 4-C , 5-C ) : 1.3179 B( 4-C , 6-N ) : 1.1983 B( 5-C , 8-N ) : 1.4481 +B( 6-N , 7-C ) : 1.2688 B( 6-N , 12-H ) : 0.9146 B( 7-C , 8-N ) : 1.5341 +B( 7-C , 9-H ) : 0.9691 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 14 sec + +Total time .... 14.747 sec +Sum of individual times .... 14.000 sec ( 94.9%) + +SCF preparation .... 0.050 sec ( 0.3%) +Fock matrix formation .... 13.828 sec ( 93.8%) + Startup .... 0.002 sec ( 0.0% of F) + Split-RI-J .... 4.981 sec ( 36.0% of F) + XC integration .... 9.503 sec ( 68.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 3.546 sec ( 37.3% of XC) + Density eval. .... 2.021 sec ( 21.3% of XC) + XC-Functional eval. .... 0.646 sec ( 6.8% of XC) + XC-Potential eval. .... 2.910 sec ( 30.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.014 sec ( 0.1%) +Total Energy calculation .... 0.002 sec ( 0.0%) +Population analysis .... 0.005 sec ( 0.0%) +Orbital Transformation .... 0.009 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.049 sec ( 0.3%) +SOSCF solution .... 0.043 sec ( 0.3%) +Finished LeanSCF after 14.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 18.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.017892970 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -561.457565070563 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.2 sec) +XC gradient ... done ( 4.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000270399 0.000123001 -0.000022727 + 2 C : 0.000369530 -0.000149318 -0.000078137 + 3 N : 0.000205841 -0.000271966 -0.000070342 + 4 C : 0.000129025 0.000390929 0.000038042 + 5 C : -0.000246190 0.000036969 0.000042813 + 6 C : -0.000462697 -0.000062172 0.000060902 + 7 N : -0.000335443 -0.000026725 0.000046926 + 8 C : -0.000069483 -0.000062271 0.000001401 + 9 N : -0.000315267 -0.000256217 0.000010044 + 10 H : -0.000079954 -0.000018995 0.000009272 + 11 O : 0.000330982 -0.000151298 -0.000072695 + 12 O : 0.000112371 0.000436886 0.000047175 + 13 H : -0.000118611 0.000120570 0.000035739 + 14 H : 0.000053762 -0.000201343 -0.000038264 + 15 H : 0.000155735 0.000091949 -0.000010148 + +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 ... 0.0012564040 +RMS gradient ... 0.0001872936 +MAX gradient ... 0.0004626966 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000025697 0.000023613 -0.000032641 + 2 C : 0.000061488 -0.000012392 -0.000022278 + 3 N : -0.000007940 -0.000009090 0.000093300 + 4 C : 0.000042458 0.000013652 0.000035113 + 5 C : -0.000037176 -0.000064470 -0.000001931 + 6 C : 0.000027725 0.000018585 -0.000018826 + 7 N : -0.000052831 0.000011347 0.000008633 + 8 C : 0.000066008 0.000058152 -0.000002483 + 9 N : -0.000041274 -0.000015470 -0.000017229 + 10 H : 0.000000416 -0.000031760 -0.000001291 + 11 O : -0.000038563 0.000006400 0.000003406 + 12 O : -0.000016080 -0.000011022 -0.000019904 + 13 H : 0.000024215 0.000010837 0.000004863 + 14 H : -0.000005377 0.000009852 -0.000041984 + 15 H : 0.000002630 -0.000008236 0.000013254 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000573398 0.0000079365 -0.0000465139 + +Norm of the Cartesian gradient ... 0.0002120594 +RMS gradient ... 0.0000316120 +MAX gradient ... 0.0000933004 + +------- +TIMINGS +------- + +Total SCF gradient time .... 5.728 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.171 sec ( 3.0%) +RI-J Coulomb gradient .... 1.172 sec ( 20.5%) +XC gradient .... 4.355 sec ( 76.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.0 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 .... 15 +Number of internal coordinates .... 77 +Current Energy .... -561.457565071 Eh +Current gradient norm .... 0.000212059 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 .... 0.999997276 +Lowest eigenvalues of augmented Hessian: + -0.000000155 0.018753009 0.020509595 0.021036488 0.022758015 +Length of the computed step .... 0.002334092 +The final length of the internal step .... 0.002334092 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0002659944 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0002588757 RMS(Int)= 0.7160170641 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0000142469 0.0001000000 YES + MAX gradient 0.0000475206 0.0003000000 YES + RMS step 0.0002659944 0.0020000000 YES + MAX step 0.0008340912 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0000 Max(Angles) 0.01 + Max(Dihed) 0.05 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) 1.4073 0.000010 -0.0000 1.4073 + 2. B(N 2,C 1) 1.3976 0.000013 -0.0000 1.3975 + 3. B(C 3,N 0) 1.4175 -0.000010 0.0000 1.4175 + 4. B(C 4,C 3) 1.4460 0.000018 -0.0000 1.4460 + 5. B(C 5,C 4) 1.3956 -0.000024 0.0000 1.3956 + 6. B(C 5,N 2) 1.3758 -0.000009 0.0000 1.3758 + 7. B(N 6,C 4) 1.3810 -0.000002 0.0000 1.3810 + 8. B(C 7,N 6) 1.3654 -0.000021 0.0000 1.3655 + 9. B(N 8,C 7) 1.3345 -0.000005 0.0000 1.3345 + 10. B(N 8,C 5) 1.3613 0.000007 -0.0000 1.3613 + 11. B(H 9,C 7) 1.0975 0.000003 -0.0000 1.0975 + 12. B(O 10,C 1) 1.2208 -0.000038 0.0000 1.2208 + 13. B(O 11,C 3) 1.2267 -0.000014 0.0000 1.2267 + 14. B(H 12,N 6) 1.0211 0.000000 -0.0000 1.0211 + 15. B(H 13,N 2) 1.0212 -0.000004 0.0000 1.0213 + 16. B(H 14,N 0) 1.0241 -0.000003 0.0000 1.0241 + 17. A(C 1,N 0,H 14) 113.95 -0.000004 0.00 113.95 + 18. A(C 1,N 0,C 3) 130.51 -0.000002 0.00 130.51 + 19. A(C 3,N 0,H 14) 115.54 0.000006 -0.00 115.54 + 20. A(N 0,C 1,N 2) 113.87 -0.000010 0.00 113.87 + 21. A(N 0,C 1,O 10) 122.88 0.000016 -0.00 122.88 + 22. A(N 2,C 1,O 10) 123.25 -0.000005 0.00 123.25 + 23. A(C 5,N 2,H 13) 121.12 -0.000002 0.00 121.12 + 24. A(C 1,N 2,H 13) 117.07 -0.000006 0.00 117.07 + 25. A(C 1,N 2,C 5) 121.81 0.000008 -0.00 121.81 + 26. A(N 0,C 3,C 4) 109.40 0.000005 -0.00 109.40 + 27. A(C 4,C 3,O 11) 128.10 -0.000019 0.00 128.10 + 28. A(N 0,C 3,O 11) 122.50 0.000014 -0.00 122.50 + 29. A(C 3,C 4,N 6) 131.92 -0.000025 0.00 131.93 + 30. A(C 3,C 4,C 5) 123.59 -0.000004 0.00 123.59 + 31. A(C 5,C 4,N 6) 104.48 0.000029 -0.00 104.48 + 32. A(N 2,C 5,C 4) 120.82 0.000004 -0.00 120.82 + 33. A(C 4,C 5,N 8) 111.91 -0.000014 0.00 111.91 + 34. A(N 2,C 5,N 8) 127.27 0.000010 -0.00 127.27 + 35. A(C 7,N 6,H 12) 128.27 0.000040 -0.01 128.26 + 36. A(C 4,N 6,H 12) 124.98 -0.000009 0.00 124.98 + 37. A(C 4,N 6,C 7) 106.75 -0.000031 0.00 106.76 + 38. A(N 8,C 7,H 9) 124.92 -0.000048 0.01 124.92 + 39. A(N 6,C 7,H 9) 122.19 0.000019 -0.00 122.19 + 40. A(N 6,C 7,N 8) 112.89 0.000028 -0.00 112.89 + 41. A(C 5,N 8,C 7) 103.97 -0.000012 0.00 103.97 + 42. D(N 2,C 1,N 0,H 14) 179.95 -0.000003 0.01 179.96 + 43. D(O 10,C 1,N 0,C 3) 179.91 -0.000000 -0.00 179.91 + 44. D(N 2,C 1,N 0,C 3) -0.09 0.000004 -0.01 -0.10 + 45. D(O 10,C 1,N 0,H 14) -0.05 -0.000008 0.02 -0.03 + 46. D(C 5,N 2,C 1,N 0) 0.14 0.000008 -0.02 0.12 + 47. D(H 13,N 2,C 1,O 10) -0.20 -0.000017 0.04 -0.16 + 48. D(C 5,N 2,C 1,O 10) -179.86 0.000012 -0.03 -179.89 + 49. D(H 13,N 2,C 1,N 0) 179.80 -0.000021 0.05 179.85 + 50. D(O 11,C 3,N 0,H 14) 0.02 0.000014 -0.04 -0.02 + 51. D(O 11,C 3,N 0,C 1) -179.94 0.000007 -0.02 -179.96 + 52. D(C 4,C 3,N 0,H 14) 179.99 -0.000002 0.01 180.00 + 53. D(C 4,C 3,N 0,C 1) 0.03 -0.000009 0.03 0.06 + 54. D(N 6,C 4,C 3,N 0) -179.95 0.000007 -0.02 -179.97 + 55. D(C 5,C 4,C 3,O 11) 179.94 -0.000013 0.04 179.98 + 56. D(C 5,C 4,C 3,N 0) -0.02 0.000004 -0.01 -0.03 + 57. D(N 6,C 4,C 3,O 11) 0.02 -0.000010 0.03 0.05 + 58. D(N 8,C 5,C 4,N 6) 0.00 0.000007 -0.01 -0.01 + 59. D(N 2,C 5,C 4,N 6) -179.97 0.000004 -0.01 -179.98 + 60. D(N 2,C 5,C 4,C 3) 0.08 0.000007 -0.01 0.07 + 61. D(N 8,C 5,N 2,H 13) 0.23 0.000014 -0.03 0.20 + 62. D(N 8,C 5,N 2,C 1) 179.88 -0.000016 0.04 179.92 + 63. D(N 8,C 5,C 4,C 3) -179.94 0.000009 -0.02 -179.96 + 64. D(C 4,C 5,N 2,H 13) -179.79 0.000017 -0.04 -179.83 + 65. D(C 4,C 5,N 2,C 1) -0.14 -0.000013 0.03 -0.11 + 66. D(H 12,N 6,C 4,C 5) 179.98 -0.000003 0.01 179.99 + 67. D(H 12,N 6,C 4,C 3) -0.08 -0.000006 0.01 -0.07 + 68. D(C 7,N 6,C 4,C 5) -0.01 -0.000004 0.01 0.00 + 69. D(C 7,N 6,C 4,C 3) 179.93 -0.000006 0.01 179.95 + 70. D(H 9,C 7,N 6,C 4) 179.99 -0.000001 0.00 180.00 + 71. D(N 8,C 7,N 6,H 12) -179.98 -0.000001 0.00 -179.98 + 72. D(N 8,C 7,N 6,C 4) 0.01 -0.000001 0.00 0.01 + 73. D(H 9,C 7,N 6,H 12) 0.01 -0.000001 0.00 0.01 + 74. D(C 5,N 8,C 7,H 9) -179.99 0.000005 -0.01 -180.00 + 75. D(C 5,N 8,C 7,N 6) -0.00 0.000005 -0.01 -0.01 + 76. D(C 7,N 8,C 5,C 4) -0.00 -0.000007 0.01 0.01 + 77. D(C 7,N 8,C 5,N 2) 179.98 -0.000005 0.01 179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.248 %) +Internal coordinates : 0.000 s ( 1.588 %) +B/P matrices and projection : 0.001 s (26.276 %) +Hessian update/contruction : 0.000 s (12.741 %) +Making the step : 0.001 s (26.049 %) +Converting the step to Cartesian: 0.000 s ( 3.440 %) +Storing new data : 0.000 s ( 2.344 %) +Checking convergence : 0.000 s ( 2.382 %) +Final printing : 0.001 s (23.894 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 1 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.505777 0.619423 -0.145919 + C 1.704646 -0.754115 -0.378771 + N 0.533913 -1.514399 -0.311838 + C 0.320718 1.342814 0.139977 + C -0.801346 0.431476 0.176346 + C -0.687989 -0.942091 -0.043179 + N -2.147342 0.633908 0.409602 + C -2.750368 -0.587953 0.320747 + N -1.891594 -1.571856 0.046149 + H -3.830493 -0.718699 0.464806 + O 2.801666 -1.233915 -0.617028 + O 0.316348 2.556327 0.319089 + H -2.577580 1.538471 0.608057 + H 0.621887 -2.518562 -0.475769 + H 2.362966 1.177641 -0.194034 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.845506 1.170539 -0.275747 + 1 C 6.0000 0 12.011 3.221315 -1.425071 -0.715774 + 2 N 7.0000 0 14.007 1.008949 -2.861800 -0.589288 + 3 C 6.0000 0 12.011 0.606070 2.537551 0.264519 + 4 C 6.0000 0 12.011 -1.514325 0.815371 0.333246 + 5 C 6.0000 0 12.011 -1.300112 -1.780294 -0.081597 + 6 N 7.0000 0 14.007 -4.057888 1.197913 0.774036 + 7 C 6.0000 0 12.011 -5.197443 -1.111070 0.606124 + 8 N 7.0000 0 14.007 -3.574595 -2.970377 0.087209 + 9 H 1.0000 0 1.008 -7.238583 -1.358144 0.878356 + 10 O 8.0000 0 15.999 5.294381 -2.331762 -1.166015 + 11 O 8.0000 0 15.999 0.597811 4.830758 0.602991 + 12 H 1.0000 0 1.008 -4.870919 2.907290 1.149061 + 13 H 1.0000 0 1.008 1.175196 -4.759393 -0.899072 + 14 H 1.0000 0 1.008 4.465360 2.225419 -0.366671 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.407258042391 0.00000000 0.00000000 + N 2 1 0 1.397543885527 113.87055225 0.00000000 + C 1 2 3 1.417531315773 130.51167700 359.90081093 + C 4 1 2 1.445990527876 109.40036562 0.05566765 + C 3 2 1 1.375776099903 121.80721094 0.12030696 + N 5 4 1 1.380975243549 131.92749337 180.03108235 + C 7 5 4 1.365459806009 106.75503046 179.94624069 + N 8 7 5 1.334527243005 112.88807543 0.00000000 + H 8 7 5 1.097504650639 122.18776390 179.99583094 + O 2 1 3 1.220830044364 122.87936080 180.01001574 + O 4 1 2 1.226668142982 122.49817012 180.03901943 + H 7 5 4 1.021137992183 124.98332219 359.93458117 + H 3 2 1 1.021252509056 117.06882503 179.84741673 + H 1 2 3 1.024059111898 113.95242539 179.96026180 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.659332299877 0.00000000 0.00000000 + N 2 1 0 2.640975203782 113.87055225 0.00000000 + C 1 2 3 2.678745973069 130.51167700 359.90081093 + C 4 1 2 2.732526089930 109.40036562 0.05566765 + C 3 2 1 2.599840050410 121.80721094 0.12030696 + N 5 4 1 2.609665008034 131.92749337 180.03108235 + C 7 5 4 2.580345080235 106.75503046 179.94624069 + N 8 7 5 2.521891007536 112.88807543 0.00000000 + H 8 7 5 2.073983220413 122.18776390 179.99583094 + O 2 1 3 2.307034439911 122.87936080 180.01001574 + O 4 1 2 2.318066847441 122.49817012 180.03901943 + H 7 5 4 1.929671150168 124.98332219 359.93458117 + H 3 2 1 1.929887555696 117.06882503 179.84741673 + H 1 2 3 1.935191266435 113.95242539 179.96026180 + +--------------------- +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 H : 4s1p contracted to 2s1p pattern {31/1} + Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 15 +Number of basis functions ... 174 +Number of shells ... 78 +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 ... 583 + # of shells in Aux-J ... 185 + 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 = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2792 +Total number of primitive shell pairs ... 11783 +Primitive shell pairs kept ... 7571 + la=0 lb=0: 761 shell pairs + la=1 lb=0: 984 shell pairs + la=1 lb=1: 333 shell pairs + la=2 lb=0: 388 shell pairs + la=2 lb=1: 265 shell pairs + la=2 lb=2: 61 shell pairs + +Checking whether 4 symmetric matrices of dimension 174 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.24 + MB left = 4088.76 + MB needed = 0.46 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 592.994323284077 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.443e-04 +Time for diagonalization ... 0.003 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 ... 0.004 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 ... 79219 +Total number of batches ... 1246 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5281 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 33.1 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 .... 583 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 78 + Basis Dimension Dim .... 174 + Nuclear Repulsion ENuc .... 592.9943232841 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: 12.3 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -561.4396718406559330 0.00e+00 1.21e-05 3.02e-04 1.97e-05 1.0 + *** Restarting incremental Fock matrix formation *** + 2 -561.4396722160512354 -3.75e-07 4.33e-06 8.56e-05 1.80e-05 1.0 + 3 -561.4396722424959307 -2.64e-08 2.31e-06 6.62e-05 1.03e-05 0.7 + 4 -561.4396722334485048 9.05e-09 1.87e-06 4.73e-05 2.41e-05 0.7 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -561.43967224655046 Eh -15277.55018 eV + +Components: +Nuclear Repulsion : 592.99432328407750 Eh 16136.19588 eV +Electronic Energy : -1154.43399553062795 Eh -31413.74606 eV +One Electron Energy: -1940.51038359718950 Eh -52803.97204 eV +Two Electron Energy: 786.07638806656155 Eh 21390.22598 eV + +Virial components: +Potential Energy : -1117.90339992870599 Eh -30419.69802 eV +Kinetic Energy : 556.46372768215554 Eh 15142.14784 eV +Virial Ratio : 2.00894208250576 + +DFT components: +N(Alpha) : 38.999996285334 electrons +N(Beta) : 38.999996285334 electrons +N(Total) : 77.999992570669 electrons +E(X) : -70.114434387473 Eh +E(C) : -2.683748034002 Eh +E(XC) : -72.798182421475 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.0474e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.7282e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8654e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3935e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4061e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5528e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.740531 -509.9558 + 1 2.0000 -18.735936 -509.8307 + 2 2.0000 -14.085818 -383.2946 + 3 2.0000 -14.060818 -382.6143 + 4 2.0000 -14.049796 -382.3144 + 5 2.0000 -14.007389 -381.1604 + 6 2.0000 -10.036115 -273.0966 + 7 2.0000 -10.014373 -272.5049 + 8 2.0000 -9.983934 -271.6767 + 9 2.0000 -9.982610 -271.6406 + 10 2.0000 -9.948078 -270.7010 + 11 2.0000 -0.976213 -26.5641 + 12 2.0000 -0.956402 -26.0250 + 13 2.0000 -0.942682 -25.6517 + 14 2.0000 -0.880849 -23.9691 + 15 2.0000 -0.838526 -22.8174 + 16 2.0000 -0.812623 -22.1126 + 17 2.0000 -0.708275 -19.2731 + 18 2.0000 -0.620817 -16.8933 + 19 2.0000 -0.608170 -16.5491 + 20 2.0000 -0.582858 -15.8604 + 21 2.0000 -0.570696 -15.5294 + 22 2.0000 -0.520146 -14.1539 + 23 2.0000 -0.485735 -13.2175 + 24 2.0000 -0.450500 -12.2587 + 25 2.0000 -0.444876 -12.1057 + 26 2.0000 -0.427223 -11.6253 + 27 2.0000 -0.412988 -11.2380 + 28 2.0000 -0.401279 -10.9194 + 29 2.0000 -0.378927 -10.3111 + 30 2.0000 -0.369694 -10.0599 + 31 2.0000 -0.367520 -10.0007 + 32 2.0000 -0.313768 -8.5381 + 33 2.0000 -0.267493 -7.2788 + 34 2.0000 -0.264942 -7.2094 + 35 2.0000 -0.249221 -6.7817 + 36 2.0000 -0.246525 -6.7083 + 37 2.0000 -0.220410 -5.9977 + 38 2.0000 -0.207182 -5.6377 + 39 0.0000 -0.071902 -1.9565 + 40 0.0000 -0.019085 -0.5193 + 41 0.0000 -0.011130 -0.3029 + 42 0.0000 0.015554 0.4233 + 43 0.0000 0.035425 0.9640 + 44 0.0000 0.055744 1.5169 + 45 0.0000 0.063902 1.7389 + 46 0.0000 0.091908 2.5009 + 47 0.0000 0.113963 3.1011 + 48 0.0000 0.131517 3.5788 + 49 0.0000 0.154086 4.1929 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.162346 + 1 C : 0.138611 + 2 N : -0.085545 + 3 C : 0.156481 + 4 C : -0.132242 + 5 C : 0.035731 + 6 N : -0.046639 + 7 C : 0.119041 + 8 N : -0.134756 + 9 H : 0.037457 + 10 O : -0.191167 + 11 O : -0.175339 + 12 H : 0.144122 + 13 H : 0.147586 + 14 H : 0.149005 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.402478 s : 3.402478 + pz : 1.575301 p : 3.743411 + px : 1.111223 + py : 1.056887 + dz2 : 0.002183 d : 0.016457 + dxz : 0.001702 + dyz : 0.002760 + dx2y2 : 0.004714 + dxy : 0.005098 + + 1 C s : 2.989300 s : 2.989300 + pz : 0.915714 p : 2.743389 + px : 0.883872 + py : 0.943803 + dz2 : 0.009084 d : 0.128700 + dxz : 0.024517 + dyz : 0.016107 + dx2y2 : 0.040593 + dxy : 0.038399 + + 2 N s : 3.359754 s : 3.359754 + pz : 1.580473 p : 3.707356 + px : 1.057601 + py : 1.069282 + dz2 : 0.002208 d : 0.018436 + dxz : 0.004289 + dyz : 0.001398 + dx2y2 : 0.005396 + dxy : 0.005145 + + 3 C s : 2.979287 s : 2.979287 + pz : 0.895870 p : 2.753282 + px : 0.985962 + py : 0.871449 + dz2 : 0.007318 d : 0.110950 + dxz : 0.009828 + dyz : 0.024589 + dx2y2 : 0.021404 + dxy : 0.047811 + + 4 C s : 3.124200 s : 3.124200 + pz : 1.150538 p : 2.958711 + px : 0.875762 + py : 0.932411 + dz2 : 0.005219 d : 0.049332 + dxz : 0.010262 + dyz : 0.005684 + dx2y2 : 0.016148 + dxy : 0.012019 + + 5 C s : 3.021632 s : 3.021632 + pz : 1.014868 p : 2.865860 + px : 0.835809 + py : 1.015183 + dz2 : 0.006308 d : 0.076777 + dxz : 0.016845 + dyz : 0.009474 + dx2y2 : 0.023864 + dxy : 0.020287 + + 6 N s : 3.362701 s : 3.362701 + pz : 1.497445 p : 3.660337 + px : 1.123799 + py : 1.039092 + dz2 : 0.002134 d : 0.023601 + dxz : 0.005632 + dyz : 0.002904 + dx2y2 : 0.006473 + dxy : 0.006459 + + 7 C s : 3.110046 s : 3.110046 + pz : 1.004770 p : 2.703344 + px : 0.876607 + py : 0.821967 + dz2 : 0.005378 d : 0.067569 + dxz : 0.005976 + dyz : 0.013839 + dx2y2 : 0.024641 + dxy : 0.017734 + + 8 N s : 3.537018 s : 3.537018 + pz : 1.195552 p : 3.568585 + px : 0.979123 + py : 1.393910 + dz2 : 0.003474 d : 0.029154 + dxz : 0.003968 + dyz : 0.005672 + dx2y2 : 0.005592 + dxy : 0.010447 + + 9 H s : 0.940717 s : 0.940717 + pz : 0.005233 p : 0.021826 + px : 0.014577 + py : 0.002016 + + 10 O s : 3.730575 s : 3.730575 + pz : 1.443302 p : 4.443064 + px : 1.366021 + py : 1.633741 + dz2 : 0.002171 d : 0.017528 + dxz : 0.004717 + dyz : 0.001024 + dx2y2 : 0.004699 + dxy : 0.004917 + + 11 O s : 3.711281 s : 3.711281 + pz : 1.417950 p : 4.446997 + px : 1.713985 + py : 1.315063 + dz2 : 0.002032 d : 0.017061 + dxz : 0.000106 + dyz : 0.005334 + dx2y2 : 0.005776 + dxy : 0.003812 + + 12 H s : 0.812803 s : 0.812803 + pz : 0.011327 p : 0.043075 + px : 0.009588 + py : 0.022159 + + 13 H s : 0.809786 s : 0.809786 + pz : 0.011324 p : 0.042628 + px : 0.006165 + py : 0.025139 + + 14 H s : 0.809554 s : 0.809554 + pz : 0.010006 p : 0.041440 + px : 0.019708 + py : 0.011726 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.000457 + 1 C : 0.057151 + 2 N : 0.032509 + 3 C : 0.033160 + 4 C : -0.106554 + 5 C : 0.004036 + 6 N : 0.105417 + 7 C : 0.035699 + 8 N : -0.123803 + 9 H : 0.030180 + 10 O : -0.194777 + 11 O : -0.189143 + 12 H : 0.106625 + 13 H : 0.106399 + 14 H : 0.102645 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.088777 s : 3.088777 + pz : 1.519567 p : 3.862814 + px : 1.176981 + py : 1.166265 + dz2 : 0.005498 d : 0.047953 + dxz : 0.003581 + dyz : 0.005897 + dx2y2 : 0.015146 + dxy : 0.017832 + + 1 C s : 2.812719 s : 2.812719 + pz : 0.913721 p : 2.837805 + px : 0.980910 + py : 0.943175 + dz2 : 0.019472 d : 0.292325 + dxz : 0.048464 + dyz : 0.033350 + dx2y2 : 0.098365 + dxy : 0.092675 + + 2 N s : 3.053145 s : 3.053145 + pz : 1.528169 p : 3.861790 + px : 1.164125 + py : 1.169497 + dz2 : 0.004911 d : 0.052555 + dxz : 0.008820 + dyz : 0.002910 + dx2y2 : 0.018572 + dxy : 0.017342 + + 3 C s : 2.833179 s : 2.833179 + pz : 0.893514 p : 2.871567 + px : 0.971129 + py : 1.006924 + dz2 : 0.016912 d : 0.262094 + dxz : 0.020868 + dyz : 0.048757 + dx2y2 : 0.054331 + dxy : 0.121226 + + 4 C s : 2.849068 s : 2.849068 + pz : 1.127317 p : 3.127407 + px : 0.951489 + py : 1.048601 + dz2 : 0.012504 d : 0.130078 + dxz : 0.021519 + dyz : 0.012269 + dx2y2 : 0.050494 + dxy : 0.033292 + + 5 C s : 2.824115 s : 2.824115 + pz : 1.002358 p : 2.989856 + px : 0.951614 + py : 1.035884 + dz2 : 0.013953 d : 0.181992 + dxz : 0.032875 + dyz : 0.020532 + dx2y2 : 0.062393 + dxy : 0.052239 + + 6 N s : 3.043785 s : 3.043785 + pz : 1.445098 p : 3.789509 + px : 1.179366 + py : 1.165044 + dz2 : 0.004132 d : 0.061289 + dxz : 0.011595 + dyz : 0.005610 + dx2y2 : 0.020472 + dxy : 0.019480 + + 7 C s : 2.862571 s : 2.862571 + pz : 1.001192 p : 2.946422 + px : 1.016349 + py : 0.928881 + dz2 : 0.011448 d : 0.155309 + dxz : 0.009654 + dyz : 0.029218 + dx2y2 : 0.057554 + dxy : 0.047434 + + 8 N s : 3.251618 s : 3.251618 + pz : 1.201615 p : 3.811946 + px : 1.119700 + py : 1.490631 + dz2 : 0.006903 d : 0.060238 + dxz : 0.008889 + dyz : 0.007131 + dx2y2 : 0.011509 + dxy : 0.025808 + + 9 H s : 0.900929 s : 0.900929 + pz : 0.015813 p : 0.068891 + px : 0.044593 + py : 0.008485 + + 10 O s : 3.554149 s : 3.554149 + pz : 1.451033 p : 4.609858 + px : 1.481563 + py : 1.677262 + dz2 : 0.004236 d : 0.030770 + dxz : 0.006873 + dyz : 0.001492 + dx2y2 : 0.008763 + dxy : 0.009405 + + 11 O s : 3.556301 s : 3.556301 + pz : 1.425932 p : 4.602905 + px : 1.740943 + py : 1.436029 + dz2 : 0.004170 d : 0.029937 + dxz : 0.000155 + dyz : 0.007380 + dx2y2 : 0.012396 + dxy : 0.005836 + + 12 H s : 0.774318 s : 0.774318 + pz : 0.033354 p : 0.119057 + px : 0.025669 + py : 0.060034 + + 13 H s : 0.773126 s : 0.773126 + pz : 0.035695 p : 0.120475 + px : 0.015607 + py : 0.069173 + + 14 H s : 0.777934 s : 0.777934 + pz : 0.032970 p : 0.119421 + px : 0.055118 + py : 0.031333 + + + + ***************************** + * 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 7.1623 7.0000 -0.1623 3.1494 3.1494 0.0000 + 1 C 5.8614 6.0000 0.1386 4.3763 4.3763 -0.0000 + 2 N 7.0855 7.0000 -0.0855 3.2603 3.2603 -0.0000 + 3 C 5.8435 6.0000 0.1565 4.2753 4.2753 0.0000 + 4 C 6.1322 6.0000 -0.1322 3.7365 3.7365 -0.0000 + 5 C 5.9643 6.0000 0.0357 4.0985 4.0985 0.0000 + 6 N 7.0466 7.0000 -0.0466 3.5066 3.5066 -0.0000 + 7 C 5.8810 6.0000 0.1190 3.9681 3.9681 0.0000 + 8 N 7.1348 7.0000 -0.1348 3.1332 3.1332 0.0000 + 9 H 0.9625 1.0000 0.0375 0.9961 0.9961 0.0000 + 10 O 8.1912 8.0000 -0.1912 2.3415 2.3415 -0.0000 + 11 O 8.1753 8.0000 -0.1753 2.3926 2.3926 0.0000 + 12 H 0.8559 1.0000 0.1441 0.9966 0.9966 -0.0000 + 13 H 0.8524 1.0000 0.1476 1.0115 1.0115 -0.0000 + 14 H 0.8510 1.0000 0.1490 1.0167 1.0167 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0578 B( 0-N , 3-C ) : 1.0356 B( 0-N , 14-H ) : 0.8905 +B( 1-C , 2-N ) : 1.0697 B( 1-C , 10-O ) : 2.1296 B( 2-N , 5-C ) : 1.1413 +B( 2-N , 13-H ) : 0.9002 B( 3-C , 4-C ) : 0.9929 B( 3-C , 11-O ) : 2.1791 +B( 4-C , 5-C ) : 1.3178 B( 4-C , 6-N ) : 1.1983 B( 5-C , 8-N ) : 1.4482 +B( 6-N , 7-C ) : 1.2688 B( 6-N , 12-H ) : 0.9146 B( 7-C , 8-N ) : 1.5340 +B( 7-C , 9-H ) : 0.9691 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 4 sec + +Total time .... 4.168 sec +Sum of individual times .... 3.433 sec ( 82.4%) + +SCF preparation .... 0.050 sec ( 1.2%) +Fock matrix formation .... 3.347 sec ( 80.3%) + Startup .... 0.001 sec ( 0.0% of F) + Split-RI-J .... 1.364 sec ( 40.7% of F) + XC integration .... 2.662 sec ( 79.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.974 sec ( 36.6% of XC) + Density eval. .... 0.590 sec ( 22.2% of XC) + XC-Functional eval. .... 0.179 sec ( 6.7% of XC) + XC-Potential eval. .... 0.813 sec ( 30.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.002 sec ( 0.1%) +Total Energy calculation .... 0.001 sec ( 0.0%) +Population analysis .... 0.008 sec ( 0.2%) +Orbital Transformation .... 0.005 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.005 sec ( 0.1%) +SOSCF solution .... 0.015 sec ( 0.4%) +Finished LeanSCF after 4.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 18.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.017892921 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -561.457565167897 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 15 +Number of basis functions ... 174 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.101440 -0.138715 -0.022421 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... 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 : -561.4396722465504581 Eh +Basis : AO + X Y Z +Electronic contribution: 1.464855698 0.276909054 -0.179732729 +Nuclear contribution : -2.972265048 -0.200209833 0.418860440 + ----------------------------------------- +Total Dipole Moment : -1.507409350 0.076699221 0.239127711 + ----------------------------------------- +Magnitude (a.u.) : 1.528184472 +Magnitude (Debye) : 3.884336234 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.063168 0.036930 0.023305 +Rotational constants in MHz : 1893.715074 1107.138215 698.669507 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.528076 -0.018230 -0.000804 +x,y,z [Debye]: 3.884059 -0.046337 -0.002044 + + + +Dipole moment calculation done in 0.1 sec + +Maximum memory used throughout the entire PROP-calculation: 10.3 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 ... 27.379 sec (= 0.456 min) +Startup calculation ... 1.586 sec (= 0.026 min) 5.8 % +SCF iterations ... 19.618 sec (= 0.327 min) 71.7 % +Property calculations ... 0.298 sec (= 0.005 min) 1.1 % +SCF Gradient evaluation ... 5.805 sec (= 0.097 min) 21.2 % +Geometry relaxation ... 0.073 sec (= 0.001 min) 0.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 27 seconds 679 msec diff --git a/Kaffee/xanthine/orca_sscc.out b/Kaffee/xanthine/orca_sscc.out new file mode 100644 index 0000000..1263c83 --- /dev/null +++ b/Kaffee/xanthine/orca_sscc.out @@ -0,0 +1,2141 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Tue Apr 14 12:25:59 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 34402 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/xanthine + *********************************** + + + +*************************************** +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! +================================================================================ + +WARNING: Old DensityContainer found on disk! + Will remove this file - + If you want to keep old densities, please start your calculation with a different basename. + + +================================================================================ + 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 1.505777 0.619423 -0.145919 + C 1.704646 -0.754115 -0.378771 + N 0.533913 -1.514399 -0.311838 + C 0.320718 1.342814 0.139977 + C -0.801346 0.431476 0.176346 + C -0.687989 -0.942091 -0.043179 + N -2.147342 0.633908 0.409602 + C -2.750368 -0.587953 0.320747 + N -1.891594 -1.571856 0.046149 + H -3.830493 -0.718699 0.464806 + O 2.801666 -1.233915 -0.617028 + O 0.316348 2.556327 0.319089 + H -2.577580 1.538471 0.608057 + H 0.621887 -2.518562 -0.475769 + H 2.362966 1.177641 -0.194034 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.845506 1.170540 -0.275747 + 1 C 6.0000 0 12.011 3.221314 -1.425071 -0.715773 + 2 N 7.0000 0 14.007 1.008949 -2.861799 -0.589288 + 3 C 6.0000 0 12.011 0.606069 2.537551 0.264518 + 4 C 6.0000 0 12.011 -1.514324 0.815371 0.333246 + 5 C 6.0000 0 12.011 -1.300111 -1.780294 -0.081596 + 6 N 7.0000 0 14.007 -4.057888 1.197913 0.774036 + 7 C 6.0000 0 12.011 -5.197442 -1.111070 0.606124 + 8 N 7.0000 0 14.007 -3.574595 -2.970377 0.087209 + 9 H 1.0000 0 1.008 -7.238583 -1.358144 0.878356 + 10 O 8.0000 0 15.999 5.294381 -2.331761 -1.166014 + 11 O 8.0000 0 15.999 0.597811 4.830758 0.602991 + 12 H 1.0000 0 1.008 -4.870920 2.907289 1.149061 + 13 H 1.0000 0 1.008 1.175196 -4.759392 -0.899073 + 14 H 1.0000 0 1.008 4.465359 2.225419 -0.366671 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.407258174788 0.00000000 0.00000000 + N 2 1 0 1.397543396261 113.87059979 0.00000000 + C 1 2 3 1.417531620521 130.51161998 359.90079431 + C 4 1 2 1.445990067221 109.40039245 0.05570485 + C 3 2 1 1.375775636777 121.80720145 0.12028441 + N 5 4 1 1.380975129456 131.92752835 180.03105500 + C 7 5 4 1.365459582347 106.75504633 179.94622924 + N 8 7 5 1.334526866754 112.88808346 0.00000000 + H 8 7 5 1.097505137857 122.18774420 179.99585614 + O 2 1 3 1.220830585482 122.87929939 180.01002172 + O 4 1 2 1.226667846898 122.49813237 180.03898896 + H 7 5 4 1.021138259316 124.98331827 359.93457441 + H 3 2 1 1.021252235251 117.06883108 179.84739254 + H 1 2 3 1.024058284704 113.95246747 179.96027555 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.659332550072 0.00000000 0.00000000 + N 2 1 0 2.640974279204 113.87059979 0.00000000 + C 1 2 3 2.678746548959 130.51161998 359.90079431 + C 4 1 2 2.732525219418 109.40039245 0.05570485 + C 3 2 1 2.599839175230 121.80720145 0.12028441 + N 5 4 1 2.609664792428 131.92752835 180.03105500 + C 7 5 4 2.580344657573 106.75504633 179.94622924 + N 8 7 5 2.521890296526 112.88808346 0.00000000 + H 8 7 5 2.073984141121 122.18774420 179.99585614 + O 2 1 3 2.307035462476 122.87929939 180.01002172 + O 4 1 2 2.318066287924 122.49813237 180.03898896 + H 7 5 4 1.929671654975 124.98331827 359.93457441 + H 3 2 1 1.929887038280 117.06883108 179.84739254 + H 1 2 3 1.935189703263 113.95246747 179.96027555 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + Group 4 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12H basis set group => 3 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 + +Checking for AutoStart: +The File: orca_sscc.gbw exists +Trying to determine its content: + ... Fine, the file contains calculation information + ... Fine, the calculation information was read + ... Fine, the file contains a basis set + ... Fine, the basis set was read + ... Fine, the file contains a geometry + ... Fine, the geometry was read + ... Fine, the file contains a set of orbitals + ... Fine, the orbitals can be read + => possible old guess file was deleted + => GBW file was renamed to GES file + => GES file is set as startup file + => Guess is set to MORead + ... now leaving AutoStart + +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 15 +Number of basis functions ... 1107 +Number of shells ... 335 +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 ... 5727 + # of shells in Aux-J ... 1261 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5727 + # of shells in Aux-JK ... 1261 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5727 + # of shells in Aux-C ... 1261 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 335 + => 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 ... 56280 +Shell pairs after pre-screening ... 39036 +Total number of primitive shell pairs ... 108623 +Primitive shell pairs kept ... 59308 + la=0 lb=0: 4928 shell pairs + la=1 lb=0: 8475 shell pairs + la=1 lb=1: 3656 shell pairs + la=2 lb=0: 5427 shell pairs + la=2 lb=1: 4711 shell pairs + la=2 lb=2: 1561 shell pairs + la=3 lb=0: 2906 shell pairs + la=3 lb=1: 2561 shell pairs + la=3 lb=2: 1660 shell pairs + la=3 lb=3: 476 shell pairs + la=4 lb=0: 968 shell pairs + la=4 lb=1: 812 shell pairs + la=4 lb=2: 541 shell pairs + la=4 lb=3: 300 shell pairs + la=4 lb=4: 54 shell pairs + +Checking whether 4 symmetric matrices of dimension 1107 fit in memory +:Max Core in MB = 4096.00 + MB in use = 56.31 + MB left = 4039.69 + MB needed = 18.72 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.7 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.6 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 4.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 592.994351660139 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.072e-05 +Time for diagonalization ... 0.339 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.177 sec +Total time needed ... 1.230 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 82995 +Total number of batches ... 1306 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5533 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 14.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 452.0 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 .... 5727 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 78 + Basis Dimension Dim .... 1107 + Nuclear Repulsion ENuc .... 592.9943516601 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: orca_sscc.ges +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 1.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 3.0 sec +Maximum memory used throughout the entire GUESS-calculation: 255.4 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 *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -562.1003712177358693 0.00e+00 8.66e-06 1.26e-03 7.05e-05 43.5 + *** Restarting incremental Fock matrix formation *** + 2 -562.1003730892272188 -1.87e-06 7.44e-06 8.11e-04 2.07e-04 41.6 + 3 -562.1003684851629032 4.60e-06 2.38e-06 2.04e-04 4.92e-04 32.8 + 4 -562.1003744076200519 -5.92e-06 1.83e-06 1.55e-04 8.79e-05 31.8 + 5 -562.1003732190800974 1.19e-06 1.18e-06 1.28e-04 1.94e-04 31.0 + 6 -562.1003747143773808 -1.50e-06 3.99e-07 4.18e-05 2.46e-05 30.3 + 7 -562.1003740050445003 7.09e-07 2.75e-07 2.72e-05 6.10e-05 29.0 + 8 -562.1003747484763835 -7.43e-07 3.18e-07 2.20e-05 5.92e-06 28.5 + 9 -562.1003752107252467 -4.62e-07 1.62e-07 1.26e-05 1.80e-05 28.4 + 10 -562.1003747917358169 4.19e-07 2.09e-07 2.43e-05 3.34e-06 26.9 + 11 -562.1003740183906530 7.73e-07 1.54e-07 1.25e-05 4.93e-06 26.9 + 12 -562.1003745696483520 -5.51e-07 2.72e-07 2.44e-05 8.41e-07 26.7 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -562.10037458095951 Eh -15295.52880 eV + +Components: +Nuclear Repulsion : 592.99435166013916 Eh 16136.19666 eV +Electronic Energy : -1155.09472624109867 Eh -31431.72546 eV +One Electron Energy: -1941.10393114890417 Eh -52820.12329 eV +Two Electron Energy: 786.00920490780538 Eh 21388.39783 eV + +Virial components: +Potential Energy : -1121.81429878868676 Eh -30526.11899 eV +Kinetic Energy : 559.71392420772713 Eh 15230.59019 eV +Virial Ratio : 2.00426369663147 + +DFT components: +N(Alpha) : 39.000044133340 electrons +N(Beta) : 39.000044133340 electrons +N(Total) : 78.000088266681 electrons +E(X) : -70.212677592188 Eh +E(C) : -2.666792704724 Eh +E(XC) : -72.879470296912 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.5126e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.4387e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.7171e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.6454e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.4104e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.6120e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.740975 -509.9679 + 1 2.0000 -18.736787 -509.8539 + 2 2.0000 -14.080581 -383.1521 + 3 2.0000 -14.058406 -382.5487 + 4 2.0000 -14.048551 -382.2805 + 5 2.0000 -14.008418 -381.1884 + 6 2.0000 -10.035153 -273.0704 + 7 2.0000 -10.013251 -272.4744 + 8 2.0000 -9.982284 -271.6318 + 9 2.0000 -9.982225 -271.6302 + 10 2.0000 -9.947638 -270.6890 + 11 2.0000 -0.994136 -27.0518 + 12 2.0000 -0.972285 -26.4572 + 13 2.0000 -0.962943 -26.2030 + 14 2.0000 -0.898274 -24.4433 + 15 2.0000 -0.856346 -23.3024 + 16 2.0000 -0.828399 -22.5419 + 17 2.0000 -0.721780 -19.6406 + 18 2.0000 -0.632038 -17.1986 + 19 2.0000 -0.619780 -16.8651 + 20 2.0000 -0.592623 -16.1261 + 21 2.0000 -0.578685 -15.7468 + 22 2.0000 -0.528918 -14.3926 + 23 2.0000 -0.493023 -13.4158 + 24 2.0000 -0.458393 -12.4735 + 25 2.0000 -0.453032 -12.3276 + 26 2.0000 -0.437252 -11.8982 + 27 2.0000 -0.420029 -11.4296 + 28 2.0000 -0.409863 -11.1529 + 29 2.0000 -0.395453 -10.7608 + 30 2.0000 -0.384978 -10.4758 + 31 2.0000 -0.377004 -10.2588 + 32 2.0000 -0.322997 -8.7892 + 33 2.0000 -0.280171 -7.6239 + 34 2.0000 -0.276884 -7.5344 + 35 2.0000 -0.262031 -7.1302 + 36 2.0000 -0.260500 -7.0886 + 37 2.0000 -0.234254 -6.3744 + 38 2.0000 -0.217044 -5.9061 + 39 0.0000 -0.085207 -2.3186 + 40 0.0000 -0.035047 -0.9537 + 41 0.0000 -0.030803 -0.8382 + 42 0.0000 -0.027699 -0.7537 + 43 0.0000 -0.014917 -0.4059 + 44 0.0000 0.005710 0.1554 + 45 0.0000 0.009456 0.2573 + 46 0.0000 0.023704 0.6450 + 47 0.0000 0.031513 0.8575 + 48 0.0000 0.048258 1.3132 + 49 0.0000 0.058904 1.6029 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.306068 + 1 C : 0.469091 + 2 N : -0.280736 + 3 C : 0.434593 + 4 C : -0.034306 + 5 C : 0.253326 + 6 N : -0.171330 + 7 C : 0.058286 + 8 N : -0.343586 + 9 H : 0.125837 + 10 O : -0.446218 + 11 O : -0.467560 + 12 H : 0.254080 + 13 H : 0.232175 + 14 H : 0.222415 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.474688 s : 3.474688 + pz : 1.526134 p : 3.746871 + px : 1.134793 + py : 1.085944 + dz2 : 0.009834 d : 0.077891 + dxz : 0.009803 + dyz : 0.013703 + dx2y2 : 0.018684 + dxy : 0.025866 + f0 : 0.001033 f : 0.006218 + f+1 : 0.000884 + f-1 : 0.000962 + f+2 : 0.000621 + f-2 : 0.000528 + f+3 : 0.001362 + f-3 : 0.000828 + g0 : 0.000020 g : 0.000401 + g+1 : 0.000013 + g-1 : 0.000023 + g+2 : 0.000027 + g-2 : 0.000030 + g+3 : 0.000012 + g-3 : 0.000061 + g+4 : 0.000108 + g-4 : 0.000107 + + 1 C s : 2.958957 s : 2.958957 + pz : 0.831465 p : 2.338397 + px : 0.754768 + py : 0.752163 + dz2 : 0.015285 d : 0.212251 + dxz : 0.059035 + dyz : 0.038583 + dx2y2 : 0.052311 + dxy : 0.047037 + f0 : 0.002316 f : 0.019711 + f+1 : 0.001973 + f-1 : 0.001500 + f+2 : 0.002453 + f-2 : 0.002628 + f+3 : 0.005998 + f-3 : 0.002843 + g0 : 0.000088 g : 0.001594 + g+1 : 0.000138 + g-1 : 0.000089 + g+2 : 0.000122 + g-2 : 0.000122 + g+3 : 0.000065 + g-3 : 0.000220 + g+4 : 0.000376 + g-4 : 0.000374 + + 2 N s : 3.457223 s : 3.457223 + pz : 1.532258 p : 3.728329 + px : 1.061060 + py : 1.135011 + dz2 : 0.009406 d : 0.088318 + dxz : 0.020741 + dyz : 0.006883 + dx2y2 : 0.031129 + dxy : 0.020159 + f0 : 0.001151 f : 0.006426 + f+1 : 0.000970 + f-1 : 0.000798 + f+2 : 0.000426 + f-2 : 0.000783 + f+3 : 0.001469 + f-3 : 0.000829 + g0 : 0.000018 g : 0.000440 + g+1 : 0.000033 + g-1 : 0.000015 + g+2 : 0.000026 + g-2 : 0.000030 + g+3 : 0.000013 + g-3 : 0.000069 + g+4 : 0.000124 + g-4 : 0.000113 + + 3 C s : 2.976654 s : 2.976654 + pz : 0.813779 p : 2.388635 + px : 0.800932 + py : 0.773923 + dz2 : 0.011530 d : 0.182131 + dxz : 0.025028 + dyz : 0.056949 + dx2y2 : 0.015576 + dxy : 0.073047 + f0 : 0.001991 f : 0.016613 + f+1 : 0.001141 + f-1 : 0.001774 + f+2 : 0.002121 + f-2 : 0.001932 + f+3 : 0.005207 + f-3 : 0.002448 + g0 : 0.000070 g : 0.001374 + g+1 : 0.000053 + g-1 : 0.000138 + g+2 : 0.000118 + g-2 : 0.000082 + g+3 : 0.000036 + g-3 : 0.000208 + g+4 : 0.000332 + g-4 : 0.000337 + + 4 C s : 3.198442 s : 3.198442 + pz : 1.084074 p : 2.706275 + px : 0.744677 + py : 0.877524 + dz2 : 0.012647 d : 0.114122 + dxz : 0.037114 + dyz : 0.021073 + dx2y2 : 0.023424 + dxy : 0.019865 + f0 : 0.002188 f : 0.014730 + f+1 : 0.001742 + f-1 : 0.001104 + f+2 : 0.002146 + f-2 : 0.000970 + f+3 : 0.003650 + f-3 : 0.002930 + g0 : 0.000042 g : 0.000736 + g+1 : 0.000070 + g-1 : 0.000035 + g+2 : 0.000073 + g-2 : 0.000032 + g+3 : 0.000066 + g-3 : 0.000077 + g+4 : 0.000172 + g-4 : 0.000169 + + 5 C s : 3.044581 s : 3.044581 + pz : 0.939115 p : 2.557422 + px : 0.767206 + py : 0.851101 + dz2 : 0.009277 d : 0.126498 + dxz : 0.045207 + dyz : 0.027938 + dx2y2 : 0.033786 + dxy : 0.010290 + f0 : 0.002356 f : 0.017189 + f+1 : 0.002034 + f-1 : 0.001223 + f+2 : 0.002281 + f-2 : 0.001735 + f+3 : 0.005456 + f-3 : 0.002104 + g0 : 0.000056 g : 0.000985 + g+1 : 0.000100 + g-1 : 0.000051 + g+2 : 0.000078 + g-2 : 0.000072 + g+3 : 0.000026 + g-3 : 0.000146 + g+4 : 0.000222 + g-4 : 0.000234 + + 6 N s : 3.401308 s : 3.401308 + pz : 1.452826 p : 3.667036 + px : 1.101074 + py : 1.113136 + dz2 : 0.008001 d : 0.094940 + dxz : 0.027167 + dyz : 0.010807 + dx2y2 : 0.023523 + dxy : 0.025442 + f0 : 0.001178 f : 0.007565 + f+1 : 0.000902 + f-1 : 0.000882 + f+2 : 0.001071 + f-2 : 0.000681 + f+3 : 0.000917 + f-3 : 0.001934 + g0 : 0.000018 g : 0.000480 + g+1 : 0.000037 + g-1 : 0.000031 + g+2 : 0.000036 + g-2 : 0.000025 + g+3 : 0.000071 + g-3 : 0.000013 + g+4 : 0.000116 + g-4 : 0.000132 + + 7 C s : 3.084949 s : 3.084949 + pz : 0.936496 p : 2.687929 + px : 0.975088 + py : 0.776346 + dz2 : 0.008784 d : 0.153104 + dxz : 0.015480 + dyz : 0.038691 + dx2y2 : 0.061579 + dxy : 0.028571 + f0 : 0.001886 f : 0.014786 + f+1 : 0.001516 + f-1 : 0.001273 + f+2 : 0.000833 + f-2 : 0.002420 + f+3 : 0.003138 + f-3 : 0.003721 + g0 : 0.000049 g : 0.000945 + g+1 : 0.000043 + g-1 : 0.000088 + g+2 : 0.000052 + g-2 : 0.000093 + g+3 : 0.000122 + g-3 : 0.000042 + g+4 : 0.000219 + g-4 : 0.000237 + + 8 N s : 3.666501 s : 3.666501 + pz : 1.197956 p : 3.600454 + px : 1.015207 + py : 1.387291 + dz2 : 0.008236 d : 0.070092 + dxz : 0.014899 + dyz : 0.013824 + dx2y2 : 0.012500 + dxy : 0.020633 + f0 : 0.000909 f : 0.006156 + f+1 : 0.000677 + f-1 : 0.000560 + f+2 : 0.000381 + f-2 : 0.001175 + f+3 : 0.001269 + f-3 : 0.001185 + g0 : 0.000026 g : 0.000384 + g+1 : 0.000029 + g-1 : 0.000034 + g+2 : 0.000013 + g-2 : 0.000045 + g+3 : 0.000028 + g-3 : 0.000047 + g+4 : 0.000078 + g-4 : 0.000084 + + 9 H s : 0.832187 s : 0.832187 + pz : 0.016365 p : 0.038417 + px : 0.015296 + py : 0.006756 + dz2 : 0.000320 d : 0.003540 + dxz : 0.001274 + dyz : 0.000086 + dx2y2 : 0.000639 + dxy : 0.001220 + 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 + + 10 O s : 3.895796 s : 3.895796 + pz : 1.459365 p : 4.510644 + px : 1.359998 + py : 1.691281 + dz2 : 0.004482 d : 0.036616 + dxz : 0.011934 + dyz : 0.002820 + dx2y2 : 0.008589 + dxy : 0.008791 + f0 : 0.000323 f : 0.002952 + f+1 : 0.000391 + f-1 : 0.000109 + f+2 : 0.000397 + f-2 : 0.000424 + f+3 : 0.000781 + f-3 : 0.000528 + g0 : 0.000020 g : 0.000210 + g+1 : 0.000028 + g-1 : 0.000006 + g+2 : 0.000017 + g-2 : 0.000020 + g+3 : 0.000013 + g-3 : 0.000032 + g+4 : 0.000044 + g-4 : 0.000030 + + 11 O s : 3.910546 s : 3.910546 + pz : 1.442309 p : 4.516780 + px : 1.789467 + py : 1.285004 + dz2 : 0.004235 d : 0.037082 + dxz : 0.000550 + dyz : 0.013969 + dx2y2 : 0.009745 + dxy : 0.008582 + f0 : 0.000351 f : 0.002941 + f+1 : 0.000045 + f-1 : 0.000349 + f+2 : 0.000746 + f-2 : 0.000077 + f+3 : 0.000882 + f-3 : 0.000492 + g0 : 0.000014 g : 0.000211 + g+1 : 0.000001 + g-1 : 0.000040 + g+2 : 0.000026 + g-2 : 0.000006 + g+3 : 0.000006 + g-3 : 0.000038 + g+4 : 0.000031 + g-4 : 0.000050 + + 12 H s : 0.679419 s : 0.679419 + pz : 0.027313 p : 0.060133 + px : 0.014074 + py : 0.018746 + dz2 : 0.000697 d : 0.006274 + dxz : 0.000490 + dyz : 0.002033 + dx2y2 : 0.001579 + dxy : 0.001476 + f0 : 0.000015 f : 0.000094 + f+1 : 0.000005 + f-1 : 0.000017 + f+2 : 0.000013 + f-2 : 0.000015 + f+3 : 0.000009 + f-3 : 0.000020 + + 13 H s : 0.698052 s : 0.698052 + pz : 0.027522 p : 0.063057 + px : 0.012760 + py : 0.022775 + dz2 : 0.000678 d : 0.006615 + dxz : 0.000144 + dyz : 0.002625 + dx2y2 : 0.001354 + dxy : 0.001814 + f0 : 0.000017 f : 0.000101 + f+1 : 0.000002 + f-1 : 0.000018 + f+2 : 0.000029 + f-2 : 0.000003 + f+3 : 0.000024 + f-3 : 0.000009 + + 14 H s : 0.710518 s : 0.710518 + pz : 0.025916 p : 0.060308 + px : 0.018748 + py : 0.015645 + dz2 : 0.000514 d : 0.006655 + dxz : 0.001961 + dyz : 0.000917 + dx2y2 : 0.001836 + dxy : 0.001426 + f0 : 0.000020 f : 0.000105 + f+1 : 0.000008 + f-1 : 0.000004 + f+2 : 0.000006 + f-2 : 0.000028 + f+3 : 0.000029 + f-3 : 0.000010 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.463113 + 1 C : -0.569714 + 2 N : 0.463778 + 3 C : -0.502637 + 4 C : -0.125492 + 5 C : -0.286099 + 6 N : 0.463811 + 7 C : -0.069703 + 8 N : 0.224478 + 9 H : -0.076313 + 10 O : 0.220045 + 11 O : 0.212380 + 12 H : -0.134260 + 13 H : -0.138496 + 14 H : -0.144891 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.731585 s : 2.731585 + pz : 1.206674 p : 3.384540 + px : 1.088378 + py : 1.089488 + dz2 : 0.044036 d : 0.386283 + dxz : 0.037089 + dyz : 0.059271 + dx2y2 : 0.114398 + dxy : 0.131489 + f0 : 0.002648 f : 0.032397 + f+1 : 0.002680 + f-1 : 0.003168 + f+2 : 0.004111 + f-2 : 0.003425 + f+3 : 0.010835 + f-3 : 0.005531 + g0 : 0.000160 g : 0.002083 + g+1 : 0.000152 + g-1 : 0.000223 + g+2 : 0.000217 + g-2 : 0.000259 + g+3 : 0.000164 + g-3 : 0.000222 + g+4 : 0.000328 + g-4 : 0.000358 + + 1 C s : 2.582453 s : 2.582453 + pz : 0.747642 p : 2.584016 + px : 0.960537 + py : 0.875836 + dz2 : 0.104077 d : 1.207427 + dxz : 0.218026 + dyz : 0.164826 + dx2y2 : 0.366181 + dxy : 0.354317 + f0 : 0.009933 f : 0.181664 + f+1 : 0.014469 + f-1 : 0.009651 + f+2 : 0.024382 + f-2 : 0.026990 + f+3 : 0.063344 + f-3 : 0.032894 + g0 : 0.001219 g : 0.014155 + g+1 : 0.001986 + g-1 : 0.001134 + g+2 : 0.001475 + g-2 : 0.001521 + g+3 : 0.000742 + g-3 : 0.001167 + g+4 : 0.002826 + g-4 : 0.002085 + + 2 N s : 2.713091 s : 2.713091 + pz : 1.209081 p : 3.379930 + px : 1.094016 + py : 1.076833 + dz2 : 0.039043 d : 0.405320 + dxz : 0.084767 + dyz : 0.026169 + dx2y2 : 0.139411 + dxy : 0.115929 + f0 : 0.003219 f : 0.035630 + f+1 : 0.003654 + f-1 : 0.002317 + f+2 : 0.002752 + f-2 : 0.005965 + f+3 : 0.012180 + f-3 : 0.005542 + g0 : 0.000151 g : 0.002251 + g+1 : 0.000321 + g-1 : 0.000145 + g+2 : 0.000263 + g-2 : 0.000267 + g+3 : 0.000099 + g-3 : 0.000286 + g+4 : 0.000474 + g-4 : 0.000245 + + 3 C s : 2.597499 s : 2.597499 + pz : 0.734973 p : 2.615438 + px : 0.885674 + py : 0.994792 + dz2 : 0.093135 d : 1.121737 + dxz : 0.121532 + dyz : 0.224521 + dx2y2 : 0.275343 + dxy : 0.407207 + f0 : 0.008921 f : 0.155321 + f+1 : 0.007073 + f-1 : 0.014364 + f+2 : 0.024604 + f-2 : 0.016472 + f+3 : 0.056955 + f-3 : 0.026932 + g0 : 0.000932 g : 0.012642 + g+1 : 0.000616 + g-1 : 0.002101 + g+2 : 0.001293 + g-2 : 0.001238 + g+3 : 0.000488 + g-3 : 0.001146 + g+4 : 0.001907 + g-4 : 0.002922 + + 4 C s : 2.571130 s : 2.571130 + pz : 0.880291 p : 2.730803 + px : 0.882876 + py : 0.967636 + dz2 : 0.075979 d : 0.720075 + dxz : 0.131270 + dyz : 0.088831 + dx2y2 : 0.220926 + dxy : 0.203069 + f0 : 0.006964 f : 0.097754 + f+1 : 0.009266 + f-1 : 0.005191 + f+2 : 0.019282 + f-2 : 0.006989 + f+3 : 0.028288 + f-3 : 0.021774 + g0 : 0.000433 g : 0.005731 + g+1 : 0.000754 + g-1 : 0.000369 + g+2 : 0.000709 + g-2 : 0.000379 + g+3 : 0.000518 + g-3 : 0.000321 + g+4 : 0.000983 + g-4 : 0.001264 + + 5 C s : 2.565691 s : 2.565691 + pz : 0.795103 p : 2.654323 + px : 0.903752 + py : 0.955467 + dz2 : 0.087876 d : 0.930138 + dxz : 0.177167 + dyz : 0.128205 + dx2y2 : 0.259911 + dxy : 0.276979 + f0 : 0.007518 f : 0.128219 + f+1 : 0.011516 + f-1 : 0.006601 + f+2 : 0.019448 + f-2 : 0.016744 + f+3 : 0.046504 + f-3 : 0.019889 + g0 : 0.000584 g : 0.007729 + g+1 : 0.001130 + g-1 : 0.000585 + g+2 : 0.000839 + g-2 : 0.000813 + g+3 : 0.000321 + g-3 : 0.000610 + g+4 : 0.001621 + g-4 : 0.001225 + + 6 N s : 2.709647 s : 2.709647 + pz : 1.149572 p : 3.320941 + px : 1.078177 + py : 1.093192 + dz2 : 0.036459 d : 0.459491 + dxz : 0.099748 + dyz : 0.047816 + dx2y2 : 0.130366 + dxy : 0.145102 + f0 : 0.002564 f : 0.043537 + f+1 : 0.003417 + f-1 : 0.002606 + f+2 : 0.008157 + f-2 : 0.004840 + f+3 : 0.006117 + f-3 : 0.015836 + g0 : 0.000119 g : 0.002573 + g+1 : 0.000356 + g-1 : 0.000267 + g+2 : 0.000365 + g-2 : 0.000234 + g+3 : 0.000168 + g-3 : 0.000165 + g+4 : 0.000538 + g-4 : 0.000361 + + 7 C s : 2.597724 s : 2.597724 + pz : 0.782130 p : 2.618872 + px : 0.947995 + py : 0.888747 + dz2 : 0.067056 d : 0.736839 + dxz : 0.051718 + dyz : 0.158623 + dx2y2 : 0.275427 + dxy : 0.184016 + f0 : 0.006347 f : 0.109592 + f+1 : 0.007063 + f-1 : 0.007692 + f+2 : 0.007192 + f-2 : 0.022549 + f+3 : 0.026040 + f-3 : 0.032709 + g0 : 0.000512 g : 0.006676 + g+1 : 0.000406 + g-1 : 0.001092 + g+2 : 0.000545 + g-2 : 0.000900 + g+3 : 0.000543 + g-3 : 0.000301 + g+4 : 0.001068 + g-4 : 0.001309 + + 8 N s : 2.923289 s : 2.923289 + pz : 1.045085 p : 3.457510 + px : 1.084925 + py : 1.327499 + dz2 : 0.035212 d : 0.348111 + dxz : 0.079024 + dyz : 0.027546 + dx2y2 : 0.098661 + dxy : 0.107669 + f0 : 0.002666 f : 0.044135 + f+1 : 0.002847 + f-1 : 0.002769 + f+2 : 0.002515 + f-2 : 0.009272 + f+3 : 0.013288 + f-3 : 0.010779 + g0 : 0.000168 g : 0.002477 + g+1 : 0.000337 + g-1 : 0.000120 + g+2 : 0.000129 + g-2 : 0.000286 + g+3 : 0.000190 + g-3 : 0.000208 + g+4 : 0.000510 + g-4 : 0.000529 + + 9 H s : 0.807819 s : 0.807819 + pz : 0.064974 p : 0.211266 + px : 0.106480 + py : 0.039812 + dz2 : 0.004933 d : 0.055629 + dxz : 0.019223 + dyz : 0.000791 + dx2y2 : 0.013763 + dxy : 0.016921 + f0 : 0.000197 f : 0.001599 + f+1 : 0.000205 + f-1 : 0.000029 + f+2 : 0.000346 + f-2 : 0.000055 + f+3 : 0.000332 + f-3 : 0.000435 + + 10 O s : 3.284428 s : 3.284428 + pz : 1.345006 p : 4.337599 + px : 1.466710 + py : 1.525884 + dz2 : 0.015687 d : 0.139383 + dxz : 0.032624 + dyz : 0.008161 + dx2y2 : 0.041774 + dxy : 0.041137 + f0 : 0.001531 f : 0.016901 + f+1 : 0.002155 + f-1 : 0.000607 + f+2 : 0.001775 + f-2 : 0.001977 + f+3 : 0.005292 + f-3 : 0.003564 + g0 : 0.000110 g : 0.001643 + g+1 : 0.000172 + g-1 : 0.000043 + g+2 : 0.000117 + g-2 : 0.000127 + g+3 : 0.000112 + g-3 : 0.000207 + g+4 : 0.000479 + g-4 : 0.000276 + + 11 O s : 3.288984 s : 3.288984 + pz : 1.323553 p : 4.338641 + px : 1.556294 + py : 1.458794 + dz2 : 0.015032 d : 0.141636 + dxz : 0.001650 + dyz : 0.035880 + dx2y2 : 0.039888 + dxy : 0.049186 + f0 : 0.001532 f : 0.016763 + f+1 : 0.000325 + f-1 : 0.002173 + f+2 : 0.002882 + f-2 : 0.000448 + f+3 : 0.006132 + f-3 : 0.003270 + g0 : 0.000085 g : 0.001597 + g+1 : 0.000009 + g-1 : 0.000214 + g+2 : 0.000163 + g-2 : 0.000060 + g+3 : 0.000065 + g-3 : 0.000202 + g+4 : 0.000262 + g-4 : 0.000537 + + 12 H s : 0.703083 s : 0.703083 + pz : 0.106127 p : 0.317793 + px : 0.077088 + py : 0.134578 + dz2 : 0.010833 d : 0.108475 + dxz : 0.008100 + dyz : 0.033271 + dx2y2 : 0.028793 + dxy : 0.027478 + f0 : 0.000577 f : 0.004908 + f+1 : 0.000207 + f-1 : 0.000691 + f+2 : 0.000555 + f-2 : 0.000721 + f+3 : 0.000884 + f-3 : 0.001274 + + 13 H s : 0.698522 s : 0.698522 + pz : 0.108130 p : 0.321952 + px : 0.060212 + py : 0.153610 + dz2 : 0.010296 d : 0.112987 + dxz : 0.001291 + dyz : 0.042980 + dx2y2 : 0.025811 + dxy : 0.032608 + f0 : 0.000662 f : 0.005035 + f+1 : 0.000075 + f-1 : 0.000762 + f+2 : 0.001215 + f-2 : 0.000126 + f+3 : 0.001285 + f-3 : 0.000911 + + 14 H s : 0.699097 s : 0.699097 + pz : 0.101981 p : 0.325920 + px : 0.132380 + py : 0.091559 + dz2 : 0.008451 d : 0.114870 + dxz : 0.031023 + dyz : 0.013496 + dx2y2 : 0.033961 + dxy : 0.027940 + f0 : 0.000753 f : 0.005004 + f+1 : 0.000412 + f-1 : 0.000220 + f+2 : 0.000214 + f-2 : 0.001083 + f+3 : 0.001392 + f-3 : 0.000931 + + + + ***************************** + * 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 7.3061 7.0000 -0.3061 3.2368 3.2368 0.0000 + 1 C 5.5309 6.0000 0.4691 4.1376 4.1376 -0.0000 + 2 N 7.2807 7.0000 -0.2807 3.2712 3.2712 -0.0000 + 3 C 5.5654 6.0000 0.4346 4.0600 4.0600 0.0000 + 4 C 6.0343 6.0000 -0.0343 3.7981 3.7981 -0.0000 + 5 C 5.7467 6.0000 0.2533 3.9817 3.9817 -0.0000 + 6 N 7.1713 7.0000 -0.1713 3.4312 3.4312 -0.0000 + 7 C 5.9417 6.0000 0.0583 4.1002 4.1002 -0.0000 + 8 N 7.3436 7.0000 -0.3436 3.0568 3.0568 -0.0000 + 9 H 0.8742 1.0000 0.1258 1.0259 1.0259 -0.0000 + 10 O 8.4462 8.0000 -0.4462 2.0184 2.0184 -0.0000 + 11 O 8.4676 8.0000 -0.4676 2.0175 2.0175 -0.0000 + 12 H 0.7459 1.0000 0.2541 0.9862 0.9862 -0.0000 + 13 H 0.7678 1.0000 0.2322 1.0234 1.0234 0.0000 + 14 H 0.7776 1.0000 0.2224 1.0284 1.0284 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.1095 B( 0-N , 3-C ) : 1.0621 B( 0-N , 14-H ) : 0.9416 +B( 1-C , 2-N ) : 1.1275 B( 1-C , 10-O ) : 1.8129 B( 2-N , 5-C ) : 1.1001 +B( 2-N , 13-H ) : 0.9475 B( 3-C , 4-C ) : 1.1282 B( 3-C , 11-O ) : 1.7875 +B( 4-C , 5-C ) : 1.4122 B( 4-C , 6-N ) : 1.1043 B( 5-C , 8-N ) : 1.3084 +B( 6-N , 7-C ) : 1.3178 B( 6-N , 12-H ) : 0.9248 B( 7-C , 8-N ) : 1.5828 +B( 7-C , 9-H ) : 0.9703 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 6 min 44 sec + +Total time .... 404.701 sec +Sum of individual times .... 378.487 sec ( 93.5%) + +SCF preparation .... 0.317 sec ( 0.1%) +Fock matrix formation .... 370.443 sec ( 91.5%) + Startup .... 0.881 sec ( 0.2% of F) + Split-RI-J .... 317.854 sec ( 85.8% of F) + XC integration .... 76.208 sec ( 20.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 11.649 sec ( 15.3% of XC) + Density eval. .... 24.413 sec ( 32.0% of XC) + XC-Functional eval. .... 0.596 sec ( 0.8% of XC) + XC-Potential eval. .... 38.954 sec ( 51.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.301 sec ( 0.1%) +Total Energy calculation .... 0.107 sec ( 0.0%) +Population analysis .... 0.432 sec ( 0.1%) +Orbital Transformation .... 0.715 sec ( 0.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.813 sec ( 0.2%) +SOSCF solution .... 5.359 sec ( 1.3%) +Finished LeanSCF after 404.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 488.0 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 15 +Number of basis functions ... 1107 +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 ( 4 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 4 nuclei) +Geometric perturbations ... NO ( 15 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1014, -0.1387, -0.0224) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 2.5 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 1.2 sec) + +Property integrals calculated in 3.9 sec + +Maximum memory used throughout the entire PROPINT-calculation: 263.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -562.100374580960 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 15 +Number of basis functions ... 1107 +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 ... -0.101440 -0.138715 -0.022421 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 45 perturbations) +Nucleus-orbit perturbations ... YES ( 6 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 14 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 6 +Total number of triplet perturbations ... 14 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1107 +Dimension of the CPSCF-problem ... 41652 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 6 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 4.2144e-17 ( 0.3 sec 6/ 6 done) + +CP-SCF equations solved in 0.3 sec +Response densities calculated in 0.2 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1107 +Dimension of the CPSCF-problem ... 41652 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 14 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.4235e-01 ( 27.2 sec 0/ 14 done) + ITERATION 1: ||err||_max = 6.1852e-02 ( 28.2 sec 0/ 14 done) + ITERATION 2: ||err||_max = 1.3046e-02 ( 28.8 sec 0/ 14 done) + ITERATION 3: ||err||_max = 1.2141e-03 ( 29.2 sec 4/ 14 done) + ITERATION 4: ||err||_max = 1.8150e-04 ( 21.0 sec 13/ 14 done) + ITERATION 5: ||err||_max = 1.7973e-05 ( 2.2 sec 14/ 14 done) + +CP-SCF equations solved in 136.7 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 498.6 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 15 +Number of basis functions ... 1107 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.101440 -0.138715 -0.022421 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... YES ( 4 nuclei, 3 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -562.1003745809595102 Eh +Basis : AO + X Y Z +Electronic contribution: 1.372631217 0.211551341 -0.175292644 +Nuclear contribution : -2.972266322 -0.200210072 0.418859993 + ----------------------------------------- +Total Dipole Moment : -1.599635105 0.011341269 0.243567349 + ----------------------------------------- +Magnitude (a.u.) : 1.618111908 +Magnitude (Debye) : 4.112913613 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.063168 0.036930 0.023305 +Rotational constants in MHz : 1893.715292 1107.138332 698.669583 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.615613 -0.089882 -0.000732 +x,y,z [Debye]: 4.106563 -0.228463 -0.001860 + + + +Dipole moment calculation done in 0.0 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 3 + ---- + Number of nuclear pairs to calculate DSO terms: 3 + Number of nuclear pairs to calculate PSO terms: 3 + Number of nuclear pairs to calculate FC terms: 3 + Number of nuclear pairs to calculate SD terms: 3 + Number of nuclear pairs to calculate SD/FC terms: 3 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 3.5 sec) + +Processing PSO nuclear pairs ... done ( 0.2 sec) +Processing SD/FC nuclear pairs ... done ( 0.3 sec) + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5856 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0704 -0.7050 0.0226 + 7.4678 2.2891 -0.4625 + 1.2274 0.7736 -2.3060 +Paramagnetic contribution to J (Hz): + 2.6584 1.6394 0.1236 + -6.9235 -1.9306 0.4856 + -1.1388 -0.8095 1.9308 +Fermi-contact contribution to J (Hz): + 1.1864 0.0000 0.0000 + 0.0000 1.1864 0.0000 + 0.0000 0.0000 1.1864 +Spin-dipolar contribution to J (Hz): + 0.0633 -0.2706 -0.0562 + 0.2568 0.0071 -0.0314 + 0.0217 0.0485 -0.0386 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0216 -0.3006 0.0271 + -0.3006 -0.4949 -0.0996 + 0.0271 -0.0996 0.4733 + +Total spin-spin coupling tensor J (Hz): + 0.8594 0.3632 0.1170 + 0.5005 1.0571 -0.1078 + 0.1374 -0.0870 1.2460 + + Diagonalized JT*J matrix: + + J[9,12](DSO) -4.208 -2.234 3.355 iso= -1.029 + J[9,12](PSO) 3.374 1.878 -2.593 iso= 0.886 + J[9,12](FC) 1.186 1.186 1.186 iso= 1.186 + J[9,12](SD) 0.050 -0.043 0.024 iso= 0.011 + J[9,12](SD/FC) 0.081 0.492 -0.573 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,12](Total) 0.483 1.279 1.400 iso= 1.054 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8937 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0015 -0.1212 -0.3184 + -2.6381 -1.8463 0.4197 + -0.6936 0.0397 -1.8751 +Paramagnetic contribution to J (Hz): + 0.0897 0.0623 0.2895 + 2.5835 1.7871 -0.4141 + 0.6655 -0.0335 1.8391 +Fermi-contact contribution to J (Hz): + -0.0029 0.0000 0.0000 + 0.0000 -0.0029 0.0000 + 0.0000 0.0000 -0.0029 +Spin-dipolar contribution to J (Hz): + 0.0188 0.0041 -0.0007 + 0.0031 0.0189 0.0008 + -0.0008 0.0007 0.0103 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0624 0.0532 0.0286 + 0.0532 -0.0051 -0.0199 + 0.0286 -0.0199 0.0674 + +Total spin-spin coupling tensor J (Hz): + 0.0447 -0.0016 -0.0009 + 0.0018 -0.0483 -0.0136 + -0.0003 -0.0131 0.0388 + + Diagonalized JT*J matrix: + + J[9,13](DSO) -1.986 -0.876 -0.859 iso= -1.240 + J[9,13](PSO) 1.944 0.925 0.846 iso= 1.239 + J[9,13](FC) -0.003 -0.003 -0.003 iso= -0.003 + J[9,13](SD) 0.010 0.021 0.017 iso= 0.016 + J[9,13](SD/FC) 0.075 -0.030 -0.044 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,13](Total) 0.041 0.037 -0.043 iso= 0.012 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0954 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.7567 3.7321 0.5213 + 1.1934 0.2842 0.4512 + 0.1436 0.0601 -3.9828 +Paramagnetic contribution to J (Hz): + 3.6330 -3.6300 -0.5052 + -0.9413 -0.1076 -0.4463 + -0.1050 -0.0322 3.8644 +Fermi-contact contribution to J (Hz): + 2.4931 0.0000 0.0000 + 0.0000 2.4931 0.0000 + 0.0000 0.0000 2.4931 +Spin-dipolar contribution to J (Hz): + 0.0169 0.0224 0.0042 + -0.0604 -0.0078 0.0048 + -0.0082 -0.0078 0.0220 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0745 -0.1261 0.0424 + -0.1261 -0.2331 -0.0631 + 0.0424 -0.0631 0.3074 + +Total spin-spin coupling tensor J (Hz): + 2.3118 -0.0015 0.0627 + 0.0657 2.4287 -0.0534 + 0.0729 -0.0430 2.7040 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -4.850 1.364 -3.970 iso= -2.485 + J[13,14](PSO) 4.647 -1.111 3.853 iso= 2.463 + J[13,14](FC) 2.493 2.493 2.493 iso= 2.493 + J[13,14](SD) 0.026 -0.017 0.022 iso= 0.010 + J[13,14](SD/FC) -0.028 -0.296 0.323 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 2.289 2.434 2.722 iso= 2.482 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 9 H 12 H 13 H 14 H + 9 H 0.000 1.054 0.012 0.000 + 12 H 1.054 0.000 0.000 0.000 + 13 H 0.012 0.000 0.000 2.482 + 14 H 0.000 0.000 2.482 0.000 + +NMR spin-spin coupling calculation done in 4.0 sec + +Maximum memory used throughout the entire PROP-calculation: 266.9 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + +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 ... 570.336 sec (= 9.506 min) +Startup calculation ... 14.779 sec (= 0.246 min) 2.6 % +SCF iterations ... 408.119 sec (= 6.802 min) 71.6 % +Property integrals ... 4.234 sec (= 0.071 min) 0.7 % +SCF Response ... 138.766 sec (= 2.313 min) 24.3 % +Property calculations ... 4.437 sec (= 0.074 min) 0.8 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 9 minutes 30 seconds 724 msec