***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Sun Sep 13 10:35:32 2026 * Host name: e1794 * Process ID: 161564 * Working dir.: /mnt/storage_5/scratch/pl0251-03/8556922 *********************************** NOTE: MaxCore=8000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: job.xyz *************************************** Your calculation utilizes the DFT-NL dispersion correction. Cite in your paper: Vydrov, O. A.; Van Voorhis, T. J. Chem. Phys. 2010, 133, 244103 Hujo, W.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 3866 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: ma-def2-TZVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). J. Zheng, X. Xu and D. G. Truhlar, Theor. Chem. Acc. 128, 295 (2011). ----- 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: your system is open-shell and RHF/RKS was chosen ===> : WILL SWITCH to UHF/UKS WARNING: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian or Gradient calculation will be started on localhost WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD WARNING: Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method, ===> Switching to SCNL WARNING: Self-consistent DFT-NL dispersion not compatible with AutoTRAH. ===> Switching AutoTRAH off NOTE: MaxCore=8000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: geom+sp.xyz *************************************** Your calculation utilizes the DFT-NL dispersion correction. Cite in your paper: Vydrov, O. A.; Van Voorhis, T. J. Chem. Phys. 2010, 133, 244103 Hujo, W.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 3866 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: ma-def2-TZVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). J. Zheng, X. Xu and D. G. Truhlar, Theor. Chem. Acc. 128, 295 (2011). ----- 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: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian or Gradient calculation will be started on localhost ================================================================================ INPUT FILE ================================================================================ NAME = geom+sp.ojf | 1> ! wB97X-V ma-def2-tzvp verytightopt NumFreq TightSCF | 2> %geom | 3> NumHess true | 4> recalc_hess 1 | 5> end | 6> %MAXCORE 8000 | 7> %PAL NPROCS 12 END | 8> * xyzfile 0 3 job.xyz | 9> | 10> $new_job | 11> | 12> ! wB97X-V ma-def2-tzvp TightSCF | 13> %MAXCORE 8000 | 14> %PAL NPROCS 12 END | 15> * xyzfile 0 1 geom+sp.xyz | 16> | 17> ****END OF INPUT**** ================================================================================ $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ $ THERE ARE 2 JOBS TO BE PROCESSED THIS RUN $ $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ $$$$$$$$$$$$$$$$ JOB NUMBER 1 $$$$$$$$$$$$$$ ***************************** * 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 .... 2.0000e-07 Eh Max. Gradient TolMAXG .... 3.0000e-05 Eh/bohr RMS Gradient TolRMSG .... 8.0000e-06 Eh/bohr Max. Displacement TolMAXD .... 2.0000e-04 bohr RMS Displacement TolRMSD .... 1.0000e-04 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 ... (Is done on the fly) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 45 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value d2E/dq (diagonal element) ----------------------------------------------------------------- 1. B(C 1,N 0) 1.4354 0.000000 2. B(C 2,N 0) 1.4355 0.000000 3. B(C 3,C 1) 1.4759 0.000000 4. B(C 4,C 3) 1.3397 0.000000 5. B(C 4,C 2) 1.4758 0.000000 6. B(H 5,N 0) 1.4454 0.000000 7. B(H 6,C 1) 1.1363 0.000000 8. B(H 7,C 2) 1.1364 0.000000 9. B(H 8,C 3) 1.0809 0.000000 10. B(H 9,C 4) 1.0810 0.000000 11. A(C 1,N 0,C 2) 106.1168 0.000000 12. A(C 2,N 0,H 5) 106.7686 0.000000 13. A(C 1,N 0,H 5) 106.7866 0.000000 14. A(N 0,C 1,H 6) 117.0564 0.000000 15. A(N 0,C 1,C 3) 106.2999 0.000000 16. A(C 3,C 1,H 6) 126.5029 0.000000 17. A(N 0,C 2,C 4) 106.2869 0.000000 18. A(C 4,C 2,H 7) 126.5118 0.000000 19. A(N 0,C 2,H 7) 117.0284 0.000000 20. A(C 4,C 3,H 8) 127.0145 0.000000 21. A(C 1,C 3,H 8) 124.0198 0.000000 22. A(C 1,C 3,C 4) 108.8705 0.000000 23. A(C 3,C 4,H 9) 127.0265 0.000000 24. A(C 2,C 4,H 9) 124.0108 0.000000 25. A(C 2,C 4,C 3) 108.8825 0.000000 26. D(H 6,C 1,N 0,H 5) -80.4008 0.000000 27. D(C 3,C 1,N 0,C 2) 18.2645 0.000000 28. D(C 3,C 1,N 0,H 5) 131.8954 0.000000 29. D(H 6,C 1,N 0,C 2) 165.9683 0.000000 30. D(C 4,C 2,N 0,H 5) -131.9309 0.000000 31. D(H 7,C 2,N 0,C 1) -165.9507 0.000000 32. D(C 4,C 2,N 0,C 1) -18.2877 0.000000 33. D(H 7,C 2,N 0,H 5) 80.4061 0.000000 34. D(H 8,C 3,C 1,H 6) 28.1735 0.000000 35. D(H 8,C 3,C 1,N 0) 171.8782 0.000000 36. D(C 4,C 3,C 1,H 6) -155.1592 0.000000 37. D(C 4,C 3,C 1,N 0) -11.4545 0.000000 38. D(H 9,C 4,C 2,N 0) -171.5323 0.000000 39. D(C 3,C 4,C 2,H 7) 155.1660 0.000000 40. D(C 3,C 4,C 2,N 0) 11.5240 0.000000 41. D(H 9,C 4,C 3,H 8) -0.3295 0.000000 42. D(H 9,C 4,C 3,C 1) -176.8700 0.000000 43. D(C 2,C 4,C 3,H 8) 176.4970 0.000000 44. D(C 2,C 4,C 3,C 1) -0.0434 0.000000 45. D(H 9,C 4,C 2,H 7) -27.8903 0.000000 ----------------------------------------------------------------- Number of atoms .... 10 Number of degrees of freedom .... 45 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 0.003261 -1.234683 -0.145693 C -1.146214 -0.404605 0.078117 C 1.148379 -0.398554 0.078695 C -0.672448 0.990570 -0.006536 C 0.667200 0.993982 -0.006810 H 0.005884 -2.234386 0.898234 H -2.148265 -0.801251 -0.282205 H 2.152390 -0.790303 -0.281608 H -1.325359 1.851984 -0.006579 H 1.315958 1.858641 -0.012083 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 0.006163 -2.333213 -0.275320 1 C 6.0000 0 12.011 -2.166030 -0.764593 0.147620 2 C 6.0000 0 12.011 2.170122 -0.753159 0.148712 3 C 6.0000 0 12.011 -1.270742 1.871907 -0.012352 4 C 6.0000 0 12.011 1.260826 1.878353 -0.012870 5 H 1.0000 0 1.008 0.011120 -4.222378 1.697416 6 H 1.0000 0 1.008 -4.059633 -1.514145 -0.533289 7 H 1.0000 0 1.008 4.067427 -1.493457 -0.532162 8 H 1.0000 0 1.008 -2.504565 3.499743 -0.012432 9 H 1.0000 0 1.008 2.486800 3.512322 -0.022833 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.435414185832 0.00000000 0.00000000 C 1 2 0 1.435533481575 106.11682468 0.00000000 C 2 1 3 1.475850799282 106.29987442 18.26451105 C 4 2 1 1.339652218845 108.87050236 348.54549302 H 1 2 3 1.445405169384 106.78658704 113.63091023 H 2 1 3 1.136339113286 117.05643163 165.96825441 H 3 1 2 1.136363850630 117.02840223 194.04934067 H 4 2 1 1.080891730152 124.01976617 171.87818493 H 5 4 2 1.080994354724 127.02653579 183.13002953 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.712539699969 0.00000000 0.00000000 C 1 2 0 2.712765136251 106.11682468 0.00000000 C 2 1 3 2.788953825172 106.29987442 18.26451105 C 4 2 1 2.531575808317 108.87050236 348.54549302 H 1 2 3 2.731419922690 106.78658704 113.63091023 H 2 1 3 2.147369719374 117.05643163 165.96825441 H 3 1 2 2.147416466179 117.02840223 194.04934067 H 4 2 1 2.042589350408 124.01976617 171.87818493 H 5 4 2 2.042783282744 127.02653579 183.13002953 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type N : 12s7p2d1f contracted to 6s4p2d1f pattern {621111/4111/11/1} Group 2 Type C : 12s7p2d1f contracted to 6s4p2d1f pattern {621111/4111/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5H basis set group => 3 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 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} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5H basis set group => 3 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 10 Number of basis functions ... 205 Number of shells ... 85 Maximum angular momentum ... 3 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 ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 300 # of shells in Aux-J ... 100 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 = 85 => 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 ... 3655 Shell pairs after pre-screening ... 3588 Total number of primitive shell pairs ... 9995 Primitive shell pairs kept ... 8190 la=0 lb=0: 988 shell pairs la=1 lb=0: 1105 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 450 shell pairs la=2 lb=1: 250 shell pairs la=2 lb=2: 55 shell pairs la=3 lb=0: 225 shell pairs la=3 lb=1: 125 shell pairs la=3 lb=2: 50 shell pairs la=3 lb=3: 15 shell pairs Checking whether 4 symmetric matrices of dimension 205 fit in memory :Max Core in MB = 8000.00 MB in use = 7.76 MB left = 7992.24 MB needed = 0.64 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 154.910983068995 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.167e-06 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.010 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 47906 Total number of batches ... 753 Average number of points per batch ... 63 Average number of grid points per atom ... 4791 ------------------ NL GRID GENERATION ------------------ General Integration Accuracy IntAcc ... 4.004 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 15730 Total number of batches ... 250 Average number of points per batch ... 62 Average number of grid points per atom ... 1573 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on 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 ... 6144 Total number of batches ... 51 Average number of points per batch ... 120 Average number of grid points per atom ... 614 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on 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 ... 14733 Total number of batches ... 120 Average number of points per batch ... 122 Average number of grid points per atom ... 1473 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on 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 ... 31786 Total number of batches ... 254 Average number of points per batch ... 125 Average number of grid points per atom ... 3179 UseSFitting ... on Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 16.4 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... WB97X-V Correlation Functional Correlation .... WB97X-V Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.167000 Scaling of DF-GGA-X ScalDFX .... 0.000000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange .... 0.833000 Range separation parameter mu (erf(mu*r12)/r12) .... 0.300000 NL short-range parameter .... 6.000000 NL long-range parameter .... 0.010000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 300 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... geom+sp Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 3 Number of Electrons NEL .... 36 Basis Dimension Dim .... 205 Nuclear Repulsion ENuc .... 154.9109830690 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 .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 35.996995682 EX = -19.011851198 EC = -1.450371919 EX+EC = -20.462223117 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 ( 0.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** Finished Guess after 2.3 sec Maximum memory used throughout the entire GUESS-calculation: 12.1 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -209.8677602771487329 0.00e+00 5.58e-02 2.65e+00 1.55e-01 0.700 1.2 2 -209.8958968050217493 -2.81e-02 6.13e-02 2.90e+00 1.05e-01 0.700 0.9 ***Turning on AO-DIIS*** 3 -209.9148465207753418 -1.89e-02 5.46e-02 2.58e+00 7.10e-02 0.700 0.9 4 -209.9290895728466637 -1.42e-02 1.57e-01 7.37e+00 4.97e-02 0.000 0.9 5 -209.9726138966579185 -4.35e-02 2.59e-02 1.18e+00 9.44e-03 0.000 2.1 6 -209.9784765977299799 -5.86e-03 1.84e-02 8.09e-01 7.91e-03 0.000 0.9 7 -209.9832913807242676 -4.81e-03 1.22e-02 5.11e-01 6.15e-03 0.000 0.9 8 -209.9867927485180132 -3.50e-03 6.46e-03 2.51e-01 4.29e-03 0.000 0.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 9 -209.9887121254177202 -1.92e-03 3.94e-03 1.39e-01 3.06e-03 0.9 *** Restarting incremental Fock matrix formation *** 10 -209.9899744375877049 -1.26e-03 3.38e-03 1.12e-01 9.95e-03 1.2 11 -209.9907497291522986 -7.75e-04 6.79e-03 1.65e-01 6.45e-03 1.1 12 -209.9916708338468538 -9.21e-04 1.53e-03 3.10e-02 1.87e-03 1.2 13 -209.9918110896574888 -1.40e-04 1.01e-03 2.49e-02 1.13e-03 1.1 14 -209.9918583982004634 -4.73e-05 4.30e-04 1.13e-02 5.08e-04 1.1 15 -209.9918743384868378 -1.59e-05 1.21e-04 2.42e-03 1.72e-04 1.1 16 -209.9918769966311629 -2.66e-06 9.10e-05 2.33e-03 9.58e-05 1.1 17 -209.9918774540550714 -4.57e-07 4.90e-05 1.29e-03 3.51e-05 1.1 18 -209.9918775497730792 -9.57e-08 7.42e-06 9.72e-05 1.49e-05 1.0 19 -209.9918775582746377 -8.50e-09 1.04e-05 1.92e-04 9.32e-06 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.378 sec) Old exchange energy : -9.496233060 Eh New exchange energy : -9.496237450 Eh Exchange energy change after final integration : -0.000004389 Eh Total energy after final integration : -209.991881948 Eh **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -209.99188194756664 Eh -5714.16961 eV Components: Nuclear Repulsion : 154.91098306899534 Eh 4215.34215 eV Electronic Energy : -365.04194876444524 Eh -9933.29642 eV One Electron Energy: -588.68220574367604 Eh -16018.85720 eV Two Electron Energy: 223.64025697923083 Eh 6085.56078 eV Virial components: Potential Energy : -418.76009012675593 Eh -11395.04137 eV Kinetic Energy : 208.76820817918932 Eh 5680.87175 eV Virial Ratio : 2.00586139900826 DFT components: N(Alpha) : 18.999992653866 electrons N(Beta) : 17.000012809518 electrons N(Total) : 36.000005463384 electrons E(X) : -19.426979105740 Eh E(C) : -1.447299720061 Eh NL Energy, E(C,NL) : 0.139088137278 Eh E(XC) : -20.735190688524 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.5016e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9183e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0443e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0574e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.3239e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.7447e-05 Tolerance : 1.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.033763 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.033763 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.452358 -393.2687 1 1.0000 -10.326109 -280.9877 2 1.0000 -10.326066 -280.9865 3 1.0000 -10.286029 -279.8971 4 1.0000 -10.285202 -279.8746 5 1.0000 -1.078223 -29.3399 6 1.0000 -0.905789 -24.6478 7 1.0000 -0.851489 -23.1702 8 1.0000 -0.688935 -18.7469 9 1.0000 -0.683107 -18.5883 10 1.0000 -0.641235 -17.4489 11 1.0000 -0.546985 -14.8842 12 1.0000 -0.518697 -14.1145 13 1.0000 -0.513146 -13.9634 14 1.0000 -0.495411 -13.4808 15 1.0000 -0.455546 -12.3960 16 1.0000 -0.390883 -10.6365 17 1.0000 -0.365378 -9.9424 18 1.0000 -0.221118 -6.0169 19 0.0000 0.036554 0.9947 20 0.0000 0.057844 1.5740 21 0.0000 0.059237 1.6119 22 0.0000 0.069980 1.9043 23 0.0000 0.082279 2.2389 24 0.0000 0.082927 2.2566 25 0.0000 0.095968 2.6114 26 0.0000 0.103347 2.8122 27 0.0000 0.107065 2.9134 28 0.0000 0.107859 2.9350 29 0.0000 0.122140 3.3236 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.452751 -393.2793 1 1.0000 -10.316498 -280.7262 2 1.0000 -10.316459 -280.7251 3 1.0000 -10.285078 -279.8712 4 1.0000 -10.284253 -279.8487 5 1.0000 -1.068452 -29.0741 6 1.0000 -0.900795 -24.5119 7 1.0000 -0.821060 -22.3422 8 1.0000 -0.675098 -18.3704 9 1.0000 -0.668350 -18.1867 10 1.0000 -0.633522 -17.2390 11 1.0000 -0.514454 -13.9990 12 1.0000 -0.505040 -13.7428 13 1.0000 -0.503071 -13.6893 14 1.0000 -0.486395 -13.2355 15 1.0000 -0.426912 -11.6169 16 1.0000 -0.368543 -10.0286 17 0.0000 -0.051377 -1.3980 18 0.0000 0.040341 1.0977 19 0.0000 0.060758 1.6533 20 0.0000 0.061737 1.6799 21 0.0000 0.069586 1.8935 22 0.0000 0.076002 2.0681 23 0.0000 0.085127 2.3164 24 0.0000 0.089335 2.4309 25 0.0000 0.106762 2.9051 26 0.0000 0.112089 3.0501 27 0.0000 0.113628 3.0920 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 N : -0.301825 -0.153422 1 C : -0.021572 0.782747 2 C : -0.021897 0.782605 3 C : -0.163919 0.095879 4 C : -0.163552 0.095720 5 H : 0.087252 0.424867 6 H : 0.145954 -0.011045 7 H : 0.145924 -0.010966 8 H : 0.146788 -0.003155 9 H : 0.146847 -0.003229 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 N s : 3.640367 s : 3.640367 pz : 1.316014 p : 3.588757 px : 1.035531 py : 1.237211 dz2 : 0.007103 d : 0.069435 dxz : 0.011640 dyz : 0.017369 dx2y2 : 0.013329 dxy : 0.019993 f0 : 0.000424 f : 0.003266 f+1 : 0.000391 f-1 : 0.000437 f+2 : 0.000252 f-2 : 0.000408 f+3 : 0.000758 f-3 : 0.000596 1 C s : 3.228566 s : 3.228566 pz : 0.921595 p : 2.684396 px : 0.894593 py : 0.868208 dz2 : 0.005144 d : 0.099628 dxz : 0.016675 dyz : 0.022662 dx2y2 : 0.029027 dxy : 0.026119 f0 : 0.001227 f : 0.008981 f+1 : 0.000816 f-1 : 0.000767 f+2 : 0.000565 f-2 : 0.001407 f+3 : 0.002096 f-3 : 0.002104 2 C s : 3.228890 s : 3.228890 pz : 0.921407 p : 2.684410 px : 0.895528 py : 0.867475 dz2 : 0.005153 d : 0.099619 dxz : 0.016625 dyz : 0.022721 dx2y2 : 0.029083 dxy : 0.026036 f0 : 0.001226 f : 0.008978 f+1 : 0.000814 f-1 : 0.000769 f+2 : 0.000554 f-2 : 0.001417 f+3 : 0.002084 f-3 : 0.002113 3 C s : 3.173614 s : 3.173614 pz : 0.979819 p : 2.897573 px : 0.976488 py : 0.941266 dz2 : 0.004871 d : 0.085024 dxz : 0.018942 dyz : 0.012806 dx2y2 : 0.019362 dxy : 0.029042 f0 : 0.001541 f : 0.007709 f+1 : 0.000585 f-1 : 0.000838 f+2 : 0.001179 f-2 : 0.000182 f+3 : 0.001206 f-3 : 0.002177 4 C s : 3.173290 s : 3.173290 pz : 0.979736 p : 2.897541 px : 0.976075 py : 0.941730 dz2 : 0.004869 d : 0.085010 dxz : 0.019028 dyz : 0.012717 dx2y2 : 0.019294 dxy : 0.029103 f0 : 0.001541 f : 0.007710 f+1 : 0.000584 f-1 : 0.000839 f+2 : 0.001170 f-2 : 0.000191 f+3 : 0.001203 f-3 : 0.002181 5 H s : 0.899374 s : 0.899374 pz : 0.006617 p : 0.013374 px : 0.001141 py : 0.005616 6 H s : 0.833295 s : 0.833295 pz : 0.005582 p : 0.020751 px : 0.011143 py : 0.004026 7 H s : 0.833327 s : 0.833327 pz : 0.005580 p : 0.020750 px : 0.011179 py : 0.003991 8 H s : 0.830730 s : 0.830730 pz : 0.004615 p : 0.022482 px : 0.007272 py : 0.010595 9 H s : 0.830676 s : 0.830676 pz : 0.004612 p : 0.022478 px : 0.007221 py : 0.010645 SPIN 0 N s : -0.030790 s : -0.030790 pz : -0.109778 p : -0.139403 px : -0.018590 py : -0.011035 dz2 : 0.000564 d : 0.015702 dxz : 0.007694 dyz : 0.004869 dx2y2 : 0.001678 dxy : 0.000896 f0 : 0.000144 f : 0.001070 f+1 : 0.000142 f-1 : 0.000249 f+2 : 0.000094 f-2 : 0.000369 f+3 : 0.000055 f-3 : 0.000017 1 C s : 0.066956 s : 0.066956 pz : 0.651435 p : 0.719007 px : 0.030883 py : 0.036689 dz2 : -0.001591 d : -0.002372 dxz : -0.001455 dyz : -0.000337 dx2y2 : 0.000297 dxy : 0.000713 f0 : -0.000287 f : -0.000843 f+1 : -0.000249 f-1 : -0.000348 f+2 : 0.000140 f-2 : -0.000056 f+3 : 0.000005 f-3 : -0.000048 2 C s : 0.066992 s : 0.066992 pz : 0.651373 p : 0.718837 px : 0.030729 py : 0.036734 dz2 : -0.001591 d : -0.002381 dxz : -0.001455 dyz : -0.000338 dx2y2 : 0.000290 dxy : 0.000713 f0 : -0.000287 f : -0.000842 f+1 : -0.000248 f-1 : -0.000349 f+2 : 0.000140 f-2 : -0.000056 f+3 : 0.000004 f-3 : -0.000047 3 C s : 0.001687 s : 0.001687 pz : 0.096553 p : 0.075767 px : -0.006925 py : -0.013861 dz2 : -0.000123 d : 0.017642 dxz : 0.007216 dyz : 0.008823 dx2y2 : 0.001050 dxy : 0.000675 f0 : 0.000009 f : 0.000783 f+1 : -0.000067 f-1 : -0.000051 f+2 : 0.000643 f-2 : 0.000175 f+3 : 0.000023 f-3 : 0.000050 4 C s : 0.001510 s : 0.001510 pz : 0.096323 p : 0.075767 px : -0.006977 py : -0.013578 dz2 : -0.000121 d : 0.017660 dxz : 0.007329 dyz : 0.008719 dx2y2 : 0.001050 dxy : 0.000684 f0 : 0.000009 f : 0.000783 f+1 : -0.000067 f-1 : -0.000050 f+2 : 0.000636 f-2 : 0.000182 f+3 : 0.000023 f-3 : 0.000049 5 H s : 0.425492 s : 0.425492 pz : -0.000044 p : -0.000625 px : 0.000127 py : -0.000708 6 H s : -0.014891 s : -0.014891 pz : 0.003042 p : 0.003846 px : 0.000588 py : 0.000215 7 H s : -0.014808 s : -0.014808 pz : 0.003039 p : 0.003842 px : 0.000591 py : 0.000212 8 H s : -0.003911 s : -0.003911 pz : 0.000729 p : 0.000756 px : -0.000024 py : 0.000051 9 H s : -0.003985 s : -0.003985 pz : 0.000729 p : 0.000755 px : -0.000025 py : 0.000052 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 N : -0.114105 0.063237 1 C : -0.182758 0.657017 2 C : -0.182649 0.656966 3 C : -0.207416 0.151742 4 C : -0.207432 0.151576 5 H : 0.197954 0.306634 6 H : 0.177495 0.005757 7 H : 0.177509 0.005780 8 H : 0.170686 0.000657 9 H : 0.170716 0.000636 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 N s : 3.141951 s : 3.141951 pz : 1.242154 p : 3.736143 px : 1.188740 py : 1.305249 dz2 : 0.017378 d : 0.219445 dxz : 0.034510 dyz : 0.048589 dx2y2 : 0.055621 dxy : 0.063347 f0 : 0.001205 f : 0.016565 f+1 : 0.001509 f-1 : 0.001561 f+2 : 0.001324 f-2 : 0.002635 f+3 : 0.005057 f-3 : 0.003276 1 C s : 2.841410 s : 2.841410 pz : 0.876671 p : 2.872529 px : 0.977846 py : 1.018012 dz2 : 0.030047 d : 0.414985 dxz : 0.051515 dyz : 0.072850 dx2y2 : 0.128124 dxy : 0.132448 f0 : 0.004745 f : 0.053834 f+1 : 0.003611 f-1 : 0.004084 f+2 : 0.004434 f-2 : 0.009642 f+3 : 0.014570 f-3 : 0.012749 2 C s : 2.841497 s : 2.841497 pz : 0.876546 p : 2.872389 px : 0.978272 py : 1.017571 dz2 : 0.030056 d : 0.414935 dxz : 0.051313 dyz : 0.073061 dx2y2 : 0.128495 dxy : 0.132010 f0 : 0.004740 f : 0.053829 f+1 : 0.003595 f-1 : 0.004100 f+2 : 0.004371 f-2 : 0.009713 f+3 : 0.014450 f-3 : 0.012860 3 C s : 2.775607 s : 2.775607 pz : 0.892665 p : 2.993192 px : 1.086911 py : 1.013615 dz2 : 0.028247 d : 0.391448 dxz : 0.054056 dyz : 0.045669 dx2y2 : 0.101028 dxy : 0.162448 f0 : 0.003408 f : 0.047169 f+1 : 0.004105 f-1 : 0.003641 f+2 : 0.008574 f-2 : 0.001370 f+3 : 0.008850 f-3 : 0.017220 4 C s : 2.775606 s : 2.775606 pz : 0.892618 p : 2.993143 px : 1.087060 py : 1.013465 dz2 : 0.028250 d : 0.391512 dxz : 0.054401 dyz : 0.045340 dx2y2 : 0.100992 dxy : 0.162529 f0 : 0.003408 f : 0.047170 f+1 : 0.004106 f-1 : 0.003641 f+2 : 0.008522 f-2 : 0.001423 f+3 : 0.008818 f-3 : 0.017252 5 H s : 0.767263 s : 0.767263 pz : 0.019835 p : 0.034783 px : 0.002144 py : 0.012804 6 H s : 0.765441 s : 0.765441 pz : 0.016745 p : 0.057064 px : 0.029023 py : 0.011296 7 H s : 0.765432 s : 0.765432 pz : 0.016741 p : 0.057059 px : 0.029109 py : 0.011209 8 H s : 0.768509 s : 0.768509 pz : 0.013444 p : 0.060805 px : 0.019417 py : 0.027943 9 H s : 0.768497 s : 0.768497 pz : 0.013434 p : 0.060787 px : 0.019293 py : 0.028060 SPIN 0 N s : 0.025155 s : 0.025155 pz : -0.057585 p : -0.035301 px : -0.010192 py : 0.032477 dz2 : 0.001807 d : 0.068034 dxz : 0.027878 dyz : 0.032426 dx2y2 : 0.002767 dxy : 0.003156 f0 : 0.000657 f : 0.005348 f+1 : 0.000456 f-1 : 0.000975 f+2 : 0.000799 f-2 : 0.001823 f+3 : 0.000266 f-3 : 0.000373 1 C s : 0.034595 s : 0.034595 pz : 0.581522 p : 0.623298 px : 0.020120 py : 0.021656 dz2 : -0.001100 d : -0.000406 dxz : 0.003589 dyz : -0.001401 dx2y2 : -0.001115 dxy : -0.000380 f0 : 0.000179 f : -0.000470 f+1 : -0.000280 f-1 : -0.000457 f+2 : 0.000702 f-2 : -0.000487 f+3 : -0.000161 f-3 : 0.000035 2 C s : 0.034676 s : 0.034676 pz : 0.581528 p : 0.623184 px : 0.020108 py : 0.021548 dz2 : -0.001088 d : -0.000424 dxz : 0.003611 dyz : -0.001436 dx2y2 : -0.001109 dxy : -0.000402 f0 : 0.000177 f : -0.000470 f+1 : -0.000278 f-1 : -0.000459 f+2 : 0.000710 f-2 : -0.000495 f+3 : -0.000167 f-3 : 0.000043 3 C s : 0.001112 s : 0.001112 pz : 0.085892 p : 0.082106 px : -0.001186 py : -0.002601 dz2 : 0.000240 d : 0.061671 dxz : 0.024194 dyz : 0.034249 dx2y2 : 0.001758 dxy : 0.001230 f0 : 0.000556 f : 0.006852 f+1 : -0.000062 f-1 : 0.000072 f+2 : 0.004673 f-2 : 0.001220 f+3 : 0.000189 f-3 : 0.000204 4 C s : 0.001102 s : 0.001102 pz : 0.085652 p : 0.081919 px : -0.001231 py : -0.002501 dz2 : 0.000241 d : 0.061702 dxz : 0.024526 dyz : 0.033935 dx2y2 : 0.001753 dxy : 0.001246 f0 : 0.000556 f : 0.006852 f+1 : -0.000062 f-1 : 0.000074 f+2 : 0.004625 f-2 : 0.001268 f+3 : 0.000190 f-3 : 0.000200 5 H s : 0.303620 s : 0.303620 pz : 0.003288 p : 0.003014 px : 0.000115 py : -0.000389 6 H s : -0.007147 s : -0.007147 pz : 0.010579 p : 0.012904 px : 0.001798 py : 0.000526 7 H s : -0.007113 s : -0.007113 pz : 0.010572 p : 0.012893 px : 0.001804 py : 0.000517 8 H s : -0.001695 s : -0.001695 pz : 0.002247 p : 0.002352 px : 0.000004 py : 0.000101 9 H s : -0.001713 s : -0.001713 pz : 0.002242 p : 0.002349 px : 0.000002 py : 0.000105 ***************************** * 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 7.3018 7.0000 -0.3018 2.9129 2.8671 0.0457 1 C 6.0216 6.0000 -0.0216 3.8334 3.3189 0.5144 2 C 6.0219 6.0000 -0.0219 3.8340 3.3197 0.5143 3 C 6.1639 6.0000 -0.1639 4.0442 4.0330 0.0113 4 C 6.1636 6.0000 -0.1636 4.0438 4.0325 0.0113 5 H 0.9127 1.0000 0.0873 0.9620 0.7763 0.1857 6 H 0.8540 1.0000 0.1460 0.9674 0.9670 0.0004 7 H 0.8541 1.0000 0.1459 0.9674 0.9671 0.0004 8 H 0.8532 1.0000 0.1468 0.9704 0.9704 0.0000 9 H 0.8532 1.0000 0.1468 0.9705 0.9704 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.1060 B( 0-N , 2-C ) : 1.1065 B( 0-N , 5-H ) : 0.6175 B( 1-C , 3-C ) : 1.0947 B( 1-C , 6-H ) : 0.9665 B( 2-C , 4-C ) : 1.0951 B( 2-C , 7-H ) : 0.9663 B( 3-C , 4-C ) : 1.9112 B( 3-C , 8-H ) : 0.9223 B( 4-C , 9-H ) : 0.9221 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 25 sec Total time .... 25.716 sec Sum of individual times .... 24.713 sec ( 96.1%) SCF preparation .... 2.652 sec ( 10.3%) Fock matrix formation .... 20.974 sec ( 81.6%) Startup .... 0.026 sec ( 0.1% of F) Split-RI-J .... 1.941 sec ( 9.3% of F) Chain of spheres X .... 11.183 sec ( 53.3% of F) XC integration .... 8.137 sec ( 38.8% of F) XC Preparation .... 0.276 sec ( 3.4% of XC) XC Prescreening .... 0.402 sec ( 4.9% of XC) Basis function eval. .... 4.303 sec ( 52.9% of XC) Density eval. .... 0.512 sec ( 6.3% of XC) XC-Functional eval. .... 0.137 sec ( 1.7% of XC) XC-Potential eval. .... 1.114 sec ( 13.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.178 sec ( 0.7%) Total Energy calculation .... 0.081 sec ( 0.3%) Population analysis .... 0.033 sec ( 0.1%) Orbital Transformation .... 0.063 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.397 sec ( 1.5%) SOSCF solution .... 0.335 sec ( 1.3%) Finished LeanSCF after 25.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 17.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -209.991881947567 ------------------------- -------------------- ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.9 sec) done ( 13.9 sec) XC gradient ... done ( 0.5 sec) NL correlation gradient ... done ( 0.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000096335 0.034570165 -0.073518935 2 C : -0.009502186 0.012520781 0.036795882 3 C : 0.009493540 0.012615803 0.037012462 4 C : 0.006933470 -0.000223173 -0.008453326 5 C : -0.007033062 -0.000339177 -0.008173276 6 H : 0.000098539 -0.035695593 0.043848095 7 H : -0.025324465 -0.010603314 -0.014179190 8 H : 0.025361527 -0.010501659 -0.014197711 9 H : -0.000002956 -0.001196355 0.000569709 10 H : 0.000071928 -0.001147478 0.000296291 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000056675 -0.0000010749 0.0000002259 Norm of the Cartesian gradient ... 0.1231510865 RMS gradient ... 0.0224842093 MAX gradient ... 0.0735189348 ------- TIMINGS ------- Total SCF gradient time .... 15.910 sec Densities .... 0.015 sec ( 0.1%) One electron gradient .... 0.271 sec ( 1.7%) RI-J Coulomb gradient .... 0.852 sec ( 5.4%) COSX gradient .... 13.852 sec ( 87.1%) XC gradient .... 0.482 sec ( 3.0%) NL correlation gradient .... 0.425 sec ( 2.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.2 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (12-process run) ---------------------------------------------------------------------------- Number of atoms ... 10 Central differences ... NOT used Translation invariance ... used Number of displacements ... 30 - 3 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >geom+sp.lastscf Integral program output ... >geom+sp.lastint Gradient program output ... >geom+sp.lastgrad Dipole moment program output ... >geom+sp.lastmom List of participating nodes ... geom+sp.hostnames << Calculating gradient on displaced geometry 6 (of 28) >> << Calculating gradient on displaced geometry 2 (of 28) >> << Calculating gradient on displaced geometry 5 (of 28) >> << Calculating gradient on displaced geometry 4 (of 28) >> << Calculating gradient on displaced geometry 9 (of 28) >> << Calculating gradient on displaced geometry 7 (of 28) >> << Calculating gradient on displaced geometry 8 (of 28) >> << Calculating gradient on displaced geometry 3 (of 28) >> << Calculating gradient on displaced geometry 10 (of 28) >> << Calculating gradient on displaced geometry 12 (of 28) >> << Calculating gradient on displaced geometry 1 (of 28) >> << Calculating gradient on displaced geometry 11 (of 28) >> << Calculating gradient on displaced geometry 13 (of 28) >> << Calculating gradient on displaced geometry 14 (of 28) >> << Calculating gradient on displaced geometry 15 (of 28) >> << Calculating gradient on displaced geometry 16 (of 28) >> << Calculating gradient on displaced geometry 17 (of 28) >> << Calculating gradient on displaced geometry 18 (of 28) >> << Calculating gradient on displaced geometry 19 (of 28) >> << Calculating gradient on displaced geometry 20 (of 28) >> << Calculating gradient on displaced geometry 21 (of 28) >> << Calculating gradient on displaced geometry 22 (of 28) >> << Calculating gradient on displaced geometry 23 (of 28) >> << Calculating gradient on displaced geometry 24 (of 28) >> << Calculating gradient on displaced geometry 25 (of 28) >> << Calculating gradient on displaced geometry 26 (of 28) >> << Calculating gradient on displaced geometry 27 (of 28) >> << Calculating gradient on displaced geometry 28 (of 28) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -2204.93 cm**-1 ***imaginary mode*** 7: 419.80 cm**-1 8: 506.39 cm**-1 9: 719.62 cm**-1 10: 749.84 cm**-1 11: 787.41 cm**-1 12: 792.45 cm**-1 13: 887.44 cm**-1 14: 932.98 cm**-1 15: 958.52 cm**-1 16: 964.46 cm**-1 17: 1018.58 cm**-1 18: 1043.92 cm**-1 19: 1088.01 cm**-1 20: 1128.35 cm**-1 21: 1170.60 cm**-1 22: 1323.10 cm**-1 23: 1358.91 cm**-1 24: 1423.07 cm**-1 25: 1638.27 cm**-1 26: 2761.14 cm**-1 27: 2773.36 cm**-1 28: 3249.09 cm**-1 29: 3281.28 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.000401 0.001307 0.019342 0.000020 0.174693 -0.098669 1 0.066161 0.044047 0.000633 -0.003938 -0.004261 0.257296 2 -0.027335 -0.250383 0.002707 0.008811 -0.000666 -0.000868 3 0.038824 0.019409 -0.005788 0.009631 0.138414 -0.162139 4 -0.008690 -0.005380 -0.005238 0.001979 0.315849 -0.024262 5 -0.028178 0.210761 -0.136000 0.013816 -0.063142 -0.003049 6 -0.038523 -0.020422 -0.009246 -0.011571 0.138466 0.258990 7 -0.008916 -0.005157 0.004316 0.006337 -0.314217 -0.007451 8 -0.031101 0.214559 0.125441 0.010569 0.064844 0.118019 9 -0.006724 0.001548 -0.007565 -0.002557 -0.215590 0.025231 10 -0.000606 -0.000903 0.014645 0.002215 0.045440 -0.230865 11 0.006816 -0.063247 0.257535 -0.091729 0.014229 -0.005034 12 0.006731 -0.002907 -0.007297 0.003281 -0.213915 0.039825 13 -0.000423 -0.003919 -0.013242 -0.000984 -0.041513 -0.030523 14 0.005811 -0.071010 -0.257136 -0.080934 -0.018621 -0.063608 15 0.002342 0.002800 -0.027144 0.002049 -0.128555 -0.224166 16 -0.658013 -0.327574 0.002159 -0.008696 0.000133 -0.013595 17 0.737225 -0.342825 0.029141 -0.078053 0.001231 0.036179 18 0.006776 -0.054042 0.057051 -0.029529 0.039496 -0.125493 19 -0.022871 -0.033968 0.064583 -0.057145 0.215402 -0.060644 20 0.069409 0.456733 -0.394922 0.194994 0.420203 -0.098924 21 -0.008228 0.057135 0.054838 0.029160 0.043950 -0.014789 22 -0.022832 -0.035153 -0.083522 -0.048566 -0.221330 -0.108526 23 0.063194 0.474518 0.409769 0.191087 -0.415244 -0.655320 24 -0.002265 -0.009705 0.002615 0.032237 -0.286843 0.137952 25 0.001890 -0.011655 0.019531 0.033699 -0.008763 -0.147616 26 0.009203 -0.276864 0.513659 0.680884 -0.025767 0.037848 27 0.003273 0.013911 0.000098 -0.019714 -0.276925 -0.331652 28 0.004521 -0.020701 -0.017274 0.021658 0.007520 0.247543 29 0.056708 -0.300496 -0.474206 0.655480 0.060870 0.140248 12 13 14 15 16 17 0 -0.151958 0.000657 0.007898 0.003368 -0.005191 -0.181160 1 -0.121893 -0.049504 -0.001144 0.243612 -0.005030 0.005029 2 -0.001499 0.001608 0.001730 0.112171 -0.009859 0.006134 3 0.168998 0.039088 -0.009809 0.161942 0.005449 0.187646 4 -0.005124 -0.018904 0.051650 -0.042659 0.040576 -0.063585 5 -0.117803 0.088210 0.070839 -0.034516 0.051782 0.051892 6 -0.024193 -0.041048 -0.005574 -0.169687 0.002745 0.184013 7 0.025104 -0.018656 -0.038333 -0.054136 -0.045546 0.049925 8 0.068492 0.084544 -0.082941 -0.034369 -0.034002 -0.056893 9 0.054431 0.008047 0.008173 -0.004825 0.006570 -0.072606 10 -0.096564 0.050790 -0.085685 -0.058049 -0.079011 0.107344 11 0.051449 -0.028971 0.056892 -0.006661 -0.103466 -0.011963 12 0.049095 -0.007201 0.010073 0.008679 0.006202 -0.069595 13 0.214859 0.052185 0.071295 -0.039659 0.088581 -0.093371 14 -0.024619 -0.054475 -0.055359 0.001965 0.100601 0.013207 15 -0.337735 0.002440 -0.012536 0.015737 -0.046659 -0.648687 16 0.004287 -0.335164 0.022722 -0.117519 0.008740 -0.025971 17 -0.021829 -0.101450 -0.018464 -0.625349 0.063442 -0.034164 18 -0.094337 0.192566 0.051240 0.223539 0.061553 0.324392 19 0.074885 0.141737 0.241794 -0.233757 0.181063 -0.144542 20 0.621582 -0.605149 -0.352465 0.033580 -0.296582 -0.287337 21 -0.134464 -0.188814 0.099327 -0.237039 0.023890 0.310155 22 0.009967 0.130473 -0.222246 -0.260127 -0.178059 0.077070 23 -0.255600 -0.572176 0.458577 0.034299 0.185250 0.296813 24 -0.242531 -0.088546 -0.139962 -0.237182 -0.107709 -0.100400 25 -0.323056 -0.017377 -0.201305 -0.241860 -0.167843 0.088962 26 -0.082401 0.028411 -0.436389 -0.034682 0.586218 -0.006278 27 -0.038384 0.086494 -0.141925 0.234514 -0.108752 -0.102225 28 0.280077 -0.011243 0.187708 -0.214303 0.171171 -0.069121 29 0.026952 0.163852 0.450625 -0.089789 -0.579053 -0.009510 18 19 20 21 22 23 0 0.006356 -0.000399 -0.000701 0.123648 -0.000380 0.066565 1 -0.023439 -0.042201 -0.002060 0.000892 0.003522 -0.001406 2 0.078964 0.075288 0.006601 -0.000483 0.000243 -0.000383 3 -0.089445 -0.006662 -0.087279 -0.054243 0.041997 0.004676 4 -0.071255 0.112132 -0.004408 -0.000281 -0.046956 -0.083230 5 -0.032998 -0.026301 -0.006905 0.030047 0.000147 -0.002053 6 0.077128 0.010426 0.087675 -0.054219 0.042965 0.001730 7 -0.078267 0.112062 -0.001484 -0.001901 0.035080 0.090717 8 -0.033944 -0.025256 -0.005911 -0.030021 -0.001139 0.002767 9 -0.009061 0.017260 -0.047781 0.011641 -0.065140 0.011336 10 0.109338 -0.089989 0.035595 -0.033073 -0.075209 0.085631 11 0.001431 -0.009632 -0.005094 0.012194 -0.003284 -0.007574 12 0.013798 -0.020347 0.048742 0.010321 -0.078436 0.019152 13 0.127004 -0.091704 0.033883 0.034259 0.078372 -0.088884 14 0.004973 0.002626 -0.002665 -0.011885 0.003151 0.008066 15 0.020479 -0.013262 -0.001453 -0.936758 -0.014857 -0.238459 16 -0.583088 -0.616226 -0.101782 0.002019 0.010829 -0.002992 17 -0.431926 -0.414844 0.001994 0.003403 0.005060 -0.001817 18 -0.058328 -0.141484 -0.129319 0.010418 -0.121507 -0.268918 19 -0.297485 0.396880 0.042466 -0.178161 0.401891 0.503824 20 0.104390 0.069833 0.048438 0.034527 -0.003661 0.079832 21 0.040157 0.146782 0.129315 0.007519 -0.099682 -0.283109 22 -0.329611 0.398456 0.039463 0.177281 -0.353064 -0.536712 23 0.111757 0.077221 0.044965 -0.033995 0.010486 -0.086375 24 0.151416 0.087371 -0.582347 0.113409 0.466613 -0.283592 25 0.242578 -0.047584 -0.357869 0.042457 0.326585 -0.128907 26 -0.067889 0.011743 0.039637 0.015040 -0.026509 0.006359 27 -0.151720 -0.081947 0.577376 0.117921 0.473149 -0.290508 28 0.258793 -0.051528 -0.351318 -0.044123 -0.331367 0.133870 29 -0.092258 -0.092319 0.018406 -0.016269 0.024645 -0.007049 24 25 26 27 28 29 0 -0.001164 -0.000087 0.000589 -0.000264 0.000183 -0.000051 1 -0.076749 -0.008460 -0.000896 -0.000833 -0.000398 0.000514 2 -0.021822 0.002229 0.000185 0.000178 -0.000022 -0.000287 3 -0.018298 0.054970 0.003798 0.076764 -0.000642 0.001523 4 0.149636 -0.008659 0.001642 0.033090 -0.001573 0.002355 5 0.007242 0.009756 0.001452 0.021858 0.000070 0.000123 6 0.020268 -0.052932 -0.077921 0.002175 -0.000111 -0.001748 7 0.149642 -0.008798 0.033267 -0.000591 0.000327 0.002551 8 0.006432 0.010000 0.022081 -0.000175 0.000338 0.000098 9 -0.034184 -0.477214 0.000478 -0.002493 -0.046075 0.033451 10 -0.050928 -0.052499 -0.000843 -0.002500 0.059525 -0.035205 11 0.012151 -0.001654 0.000644 0.001094 -0.000595 0.000321 12 0.026724 0.469355 0.002499 -0.000463 -0.022575 -0.051055 13 -0.038155 -0.039847 -0.001713 0.000393 -0.034117 -0.060000 14 0.011118 -0.001744 0.001229 0.000592 0.000266 0.000846 15 0.006432 0.003168 -0.003699 0.004622 -0.000388 0.000046 16 -0.121752 0.063483 0.005521 0.005585 0.001134 0.001501 17 0.008676 -0.073331 -0.003477 -0.003253 -0.000707 -0.000349 18 0.314435 -0.013203 -0.032773 -0.885597 0.002562 -0.009809 19 -0.592311 0.231826 -0.014445 -0.352168 0.004173 -0.008053 20 -0.072440 -0.043339 -0.009351 -0.286782 0.002797 -0.001699 21 -0.308738 0.015597 0.886544 -0.034744 0.005258 0.010493 22 -0.596558 0.231789 -0.348606 0.013696 -0.005465 -0.010415 23 -0.068866 -0.039034 -0.288153 0.012649 -0.003759 -0.002436 24 -0.011101 0.105287 0.001909 0.012998 0.518052 -0.303178 25 -0.040408 0.477023 -0.001912 -0.006041 -0.686532 0.395002 26 -0.010224 -0.031573 -0.001638 -0.001655 0.001149 -0.002059 27 0.080569 -0.040283 -0.012418 0.001000 0.298956 0.515601 28 -0.087096 0.421808 -0.013628 -0.011632 0.404315 0.690795 29 0.005895 -0.038615 -0.002670 -0.001884 -0.000114 -0.006005 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 419.80 0.000142 0.72 0.000106 ( 0.000704 0.001632 0.010127) 8: 506.39 0.000146 0.74 0.000090 (-0.002616 -0.007639 0.004996) 9: 719.62 0.012492 63.13 0.005417 ( 0.000575 0.002573 0.073555) 10: 749.84 0.000821 4.15 0.000342 (-0.018428 0.001331 0.000494) 11: 787.41 0.001483 7.50 0.000588 (-0.019345 0.003338 -0.014229) 12: 792.45 0.002735 13.82 0.001077 (-0.031298 -0.000575 0.009864) 13: 887.44 0.002049 10.36 0.000721 (-0.000285 0.012677 -0.023659) 14: 932.98 0.000418 2.11 0.000140 ( 0.008287 0.008433 0.000030) 15: 958.52 0.003458 17.48 0.001126 ( 0.001036 -0.028479 -0.017711) 16: 964.46 0.001679 8.48 0.000543 ( 0.021254 -0.008528 0.004329) 17: 1018.58 0.006132 30.99 0.001879 ( 0.043297 -0.001350 -0.001488) 18: 1043.92 0.001792 9.06 0.000536 (-0.002363 -0.019280 -0.012589) 19: 1088.01 0.001333 6.74 0.000382 ( 0.000992 0.016439 -0.010538) 20: 1128.35 0.000274 1.38 0.000076 ( 0.003178 -0.008061 -0.000831) 21: 1170.60 0.000242 1.22 0.000064 (-0.007951 -0.001072 -0.000253) 22: 1323.10 0.001500 7.58 0.000354 ( 0.018761 -0.000406 -0.001268) 23: 1358.91 0.003651 18.45 0.000838 (-0.028948 0.000588 0.000351) 24: 1423.07 0.000223 1.13 0.000049 ( 0.001683 0.006754 -0.000716) 25: 1638.27 0.000246 1.24 0.000047 ( 0.000723 0.006795 -0.000366) 26: 2761.14 0.004154 20.99 0.000470 (-0.020071 0.007986 -0.001701) 27: 2773.36 0.004716 23.83 0.000531 ( 0.021659 0.007736 -0.001318) 28: 3249.09 0.000075 0.38 0.000007 (-0.002019 0.001584 0.000779) 29: 3281.28 0.001126 5.69 0.000107 ( 0.000746 -0.010076 0.002245) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 7 The total number of vibrations considered is 23 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 67.09 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 419.80 E(vib) ... 0.18 freq. 506.39 E(vib) ... 0.14 freq. 719.62 E(vib) ... 0.07 freq. 749.84 E(vib) ... 0.06 freq. 787.41 E(vib) ... 0.05 freq. 792.45 E(vib) ... 0.05 freq. 887.44 E(vib) ... 0.04 freq. 932.98 E(vib) ... 0.03 freq. 958.52 E(vib) ... 0.03 freq. 964.46 E(vib) ... 0.03 freq. 1018.58 E(vib) ... 0.02 freq. 1043.92 E(vib) ... 0.02 freq. 1088.01 E(vib) ... 0.02 freq. 1128.35 E(vib) ... 0.01 freq. 1170.60 E(vib) ... 0.01 freq. 1323.10 E(vib) ... 0.01 freq. 1358.91 E(vib) ... 0.01 freq. 1423.07 E(vib) ... 0.00 freq. 1638.27 E(vib) ... 0.00 freq. 2761.14 E(vib) ... 0.00 freq. 2773.36 E(vib) ... 0.00 freq. 3249.09 E(vib) ... 0.00 freq. 3281.28 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -209.99188195 Eh Zero point energy ... 0.07056978 Eh 44.28 kcal/mol Thermal vibrational correction ... 0.00122294 Eh 0.77 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -209.91725668 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00405548 Eh 2.54 kcal/mol Non-thermal (ZPE) correction 0.07056978 Eh 44.28 kcal/mol ----------------------------------------------------------------------- Total correction 0.07462526 Eh 46.83 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -209.91725668 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -209.91631248 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.297545 0.265922 0.143825 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.00161344 Eh 1.01 kcal/mol Rotational entropy ... 0.01162384 Eh 7.29 kcal/mol Translational entropy ... 0.01830598 Eh 11.49 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03258055 Eh 20.44 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01162384 Eh 7.29 kcal/mol| | sn= 2 | S(rot)= 0.01096938 Eh 6.88 kcal/mol| | sn= 3 | S(rot)= 0.01058655 Eh 6.64 kcal/mol| | sn= 4 | S(rot)= 0.01031493 Eh 6.47 kcal/mol| | sn= 5 | S(rot)= 0.01010424 Eh 6.34 kcal/mol| | sn= 6 | S(rot)= 0.00993210 Eh 6.23 kcal/mol| | sn= 7 | S(rot)= 0.00978655 Eh 6.14 kcal/mol| | sn= 8 | S(rot)= 0.00966047 Eh 6.06 kcal/mol| | sn= 9 | S(rot)= 0.00954926 Eh 5.99 kcal/mol| | sn=10 | S(rot)= 0.00944978 Eh 5.93 kcal/mol| | sn=11 | S(rot)= 0.00935979 Eh 5.87 kcal/mol| | sn=12 | S(rot)= 0.00927764 Eh 5.82 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00715672 Eh 4.49 kcal/mol| | Cinfv | S(rot)= 0.00781118 Eh 4.90 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -209.91631248 Eh Total entropy correction ... -0.03258055 Eh -20.44 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -209.94889302 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.04298893 Eh 26.98 kcal/mol Actual Hessian File stored as geom+sp.001.hess ------------------------------------------------------------------------------ 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 .... 10 Number of internal coordinates .... 45 Current Energy .... -209.991881948 Eh Current gradient norm .... 0.123151086 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (read) (Reading Exact Hessian)... InHessName: geom+sp.hess The file is opened as a .hess file done done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.174854391 Lowest eigenvalues of augmented Hessian: -0.218626892 -0.031267480 0.012786179 0.013355147 0.018976907 Length of the computed step .... 5.630938404 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.213195 iter: 5 x= -0.219784 g=20208.994240 f(x)= 51.093326 iter: 10 x= -0.267730 g= 48.583771 f(x)= 0.860078 iter: 15 x= -0.350439 g= 1.102669 f(x)= 0.001067 The output lambda is .... -0.350449 (18 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0447213595 Transforming coordinates: Iter 0: RMS(Cart)= 0.0467715069 RMS(Int)= 0.0447227442 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0127632737 0.0000080000 NO MAX gradient 0.0563576884 0.0000300000 NO RMS step 0.0447213595 0.0001000000 NO MAX step 0.2886029291 0.0002000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1527 Max(Angles) 0.92 Max(Dihed) 0.68 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4354 0.021152 0.0014 1.4368 2. B(C 2,N 0) 1.4355 0.021178 0.0015 1.4371 3. B(C 3,C 1) 1.4759 0.002847 -0.0004 1.4754 4. B(C 4,C 3) 1.3397 0.004720 -0.0018 1.3379 5. B(C 4,C 2) 1.4758 0.002866 -0.0004 1.4754 6. B(H 5,N 0) 1.4454 0.056358 -0.1527 1.2927 7. B(H 6,C 1) 1.1363 0.030529 -0.0252 1.1111 8. B(H 7,C 2) 1.1364 0.030530 -0.0255 1.1109 9. B(H 8,C 3) 1.0809 -0.000952 0.0005 1.0814 10. B(H 9,C 4) 1.0810 -0.000876 0.0004 1.0814 11. A(C 1,N 0,C 2) 106.12 0.010252 -0.90 105.22 12. A(C 2,N 0,H 5) 106.77 -0.007165 0.92 107.68 13. A(C 1,N 0,H 5) 106.79 -0.007153 0.88 107.66 14. A(N 0,C 1,H 6) 117.06 0.005191 -0.07 116.99 15. A(N 0,C 1,C 3) 106.30 -0.015204 0.76 107.06 16. A(C 3,C 1,H 6) 126.50 0.004115 -0.43 126.07 17. A(N 0,C 2,C 4) 106.29 -0.015240 0.75 107.03 18. A(C 4,C 2,H 7) 126.51 0.004141 -0.43 126.09 19. A(N 0,C 2,H 7) 117.03 0.005150 -0.07 116.96 20. A(C 4,C 3,H 8) 127.01 -0.003418 0.07 127.08 21. A(C 1,C 3,H 8) 124.02 -0.004918 0.13 124.15 22. A(C 1,C 3,C 4) 108.87 0.008319 -0.19 108.68 23. A(C 3,C 4,H 9) 127.03 -0.003414 0.07 127.09 24. A(C 2,C 4,H 9) 124.01 -0.004948 0.13 124.14 25. A(C 2,C 4,C 3) 108.88 0.008346 -0.19 108.69 26. D(H 6,C 1,N 0,H 5) -80.40 -0.004947 0.57 -79.83 27. D(C 3,C 1,N 0,C 2) 18.26 0.009013 -0.68 17.58 28. D(C 3,C 1,N 0,H 5) 131.90 0.002342 0.34 132.23 29. D(H 6,C 1,N 0,C 2) 165.97 0.001723 -0.45 165.51 30. D(C 4,C 2,N 0,H 5) -131.93 -0.002366 -0.36 -132.29 31. D(H 7,C 2,N 0,C 1) -165.95 -0.001700 0.42 -165.53 32. D(C 4,C 2,N 0,C 1) -18.29 -0.009030 0.64 -17.65 33. D(H 7,C 2,N 0,H 5) 80.41 0.004964 -0.58 79.83 34. D(H 8,C 3,C 1,H 6) 28.17 0.004422 -0.31 27.87 35. D(H 8,C 3,C 1,N 0) 171.88 -0.004338 0.17 172.05 36. D(C 4,C 3,C 1,H 6) -155.16 0.004048 -0.11 -155.26 37. D(C 4,C 3,C 1,N 0) -11.45 -0.004712 0.37 -11.08 38. D(H 9,C 4,C 2,N 0) -171.53 0.004438 -0.05 -171.59 39. D(C 3,C 4,C 2,H 7) 155.17 -0.004066 0.23 155.40 40. D(C 3,C 4,C 2,N 0) 11.52 0.004779 -0.23 11.30 41. D(H 9,C 4,C 3,H 8) -0.33 -0.000090 -0.06 -0.39 42. D(H 9,C 4,C 3,C 1) -176.87 0.000342 -0.27 -177.14 43. D(C 2,C 4,C 3,H 8) 176.50 -0.000487 0.12 176.62 44. D(C 2,C 4,C 3,C 1) -0.04 -0.000054 -0.09 -0.13 45. D(H 9,C 4,C 2,H 7) -27.89 -0.004407 0.41 -27.48 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.268 %) Internal coordinates : 0.000 s ( 0.127 %) B/P matrices and projection : 0.000 s ( 2.219 %) Hessian update/contruction : 0.013 s (84.195 %) Making the step : 0.001 s ( 3.573 %) Converting the step to Cartesian: 0.000 s ( 0.335 %) Storing new data : 0.001 s ( 3.472 %) Checking convergence : 0.000 s ( 0.201 %) Final printing : 0.001 s ( 5.604 %) Total time : 0.015 s Time for energy+gradient : 48.353 s Time for complete geometry iter : 557.836 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 0.003461 -1.258710 -0.117849 C -1.140424 -0.414546 0.090236 C 1.142914 -0.408358 0.091277 C -0.671535 0.981127 -0.005030 C 0.666345 0.984578 -0.006291 H 0.005130 -2.153974 0.814636 H -2.122006 -0.800200 -0.259491 H 2.126460 -0.789296 -0.257381 H -1.325844 1.842104 -0.014127 H 1.316286 1.848669 -0.022447 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 0.006540 -2.378617 -0.222703 1 C 6.0000 0 12.011 -2.155089 -0.783379 0.170521 2 C 6.0000 0 12.011 2.159794 -0.771685 0.172489 3 C 6.0000 0 12.011 -1.269017 1.854061 -0.009505 4 C 6.0000 0 12.011 1.259209 1.860583 -0.011889 5 H 1.0000 0 1.008 0.009694 -4.070422 1.539439 6 H 1.0000 0 1.008 -4.010010 -1.512158 -0.490367 7 H 1.0000 0 1.008 4.018427 -1.491553 -0.486380 8 H 1.0000 0 1.008 -2.505481 3.481072 -0.026697 9 H 1.0000 0 1.008 2.487421 3.493479 -0.042419 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.436796502615 0.00000000 0.00000000 C 1 2 0 1.437075111964 105.21973986 0.00000000 C 2 1 3 1.475410664229 107.06247015 17.58254547 C 4 2 1 1.337884707466 108.68119394 348.91866515 H 1 2 3 1.292683077201 107.66551048 114.65038211 H 2 1 3 1.111098857996 116.98905760 165.51862600 H 3 1 2 1.110873325974 116.96398713 194.46237616 H 4 2 1 1.081426526104 124.15137860 172.04666083 H 5 4 2 1.081359781560 127.09325043 182.85762378 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.715151900119 0.00000000 0.00000000 C 1 2 0 2.715678395486 105.21973986 0.00000000 C 2 1 3 2.788122090460 107.06247015 17.58254547 C 4 2 1 2.528235695872 108.68119394 348.91866515 H 1 2 3 2.442816993864 107.66551048 114.65038211 H 2 1 3 2.099672549325 116.98905760 165.51862600 H 3 1 2 2.099246355568 116.96398713 194.46237616 H 4 2 1 2.043599968293 124.15137860 172.04666083 H 5 4 2 2.043473839385 127.09325043 182.85762378 ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 10 Number of basis functions ... 205 Number of shells ... 85 Maximum angular momentum ... 3 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 ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 300 # of shells in Aux-J ... 100 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 = 85 => 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 ... 3655 Shell pairs after pre-screening ... 3588 Total number of primitive shell pairs ... 9995 Primitive shell pairs kept ... 8199 la=0 lb=0: 988 shell pairs la=1 lb=0: 1105 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 450 shell pairs la=2 lb=1: 250 shell pairs la=2 lb=2: 55 shell pairs la=3 lb=0: 225 shell pairs la=3 lb=1: 125 shell pairs la=3 lb=2: 50 shell pairs la=3 lb=3: 15 shell pairs Checking whether 4 symmetric matrices of dimension 205 fit in memory :Max Core in MB = 8000.00 MB in use = 8.42 MB left = 7991.58 MB needed = 0.64 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 155.617201480085 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.143e-06 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.009 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 47885 Total number of batches ... 752 Average number of points per batch ... 63 Average number of grid points per atom ... 4788 ------------------ NL GRID GENERATION ------------------ General Integration Accuracy IntAcc ... 4.004 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 15734 Total number of batches ... 252 Average number of points per batch ... 62 Average number of grid points per atom ... 1573 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on 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 ... 6140 Total number of batches ... 51 Average number of points per batch ... 120 Average number of grid points per atom ... 614 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on 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 ... 14727 Total number of batches ... 120 Average number of points per batch ... 122 Average number of grid points per atom ... 1473 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on 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 ... 31779 Total number of batches ... 254 Average number of points per batch ... 125 Average number of grid points per atom ... 3178 UseSFitting ... on Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 17.1 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** Finished Guess after 0.7 sec Maximum memory used throughout the entire GUESS-calculation: 12.8 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -210.0079914267976733 0.00e+00 3.35e-04 3.43e-03 2.07e-02 0.700 1.2 2 -210.0091017879565243 -1.11e-03 3.62e-04 4.61e-03 1.68e-02 0.700 0.9 ***Turning on AO-DIIS*** 3 -210.0101178848495636 -1.02e-03 3.97e-04 6.19e-03 1.35e-02 0.700 0.8 4 -210.0110389449740182 -9.21e-04 1.37e-03 2.60e-02 1.09e-02 0.000 0.8 5 -210.0146652843535833 -3.63e-03 6.10e-04 1.47e-02 5.17e-03 0.000 0.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -210.0152962635523863 -6.31e-04 5.98e-04 1.41e-02 3.20e-03 0.9 *** Restarting incremental Fock matrix formation *** 7 -210.0157525659753901 -4.56e-04 7.88e-04 1.39e-02 4.28e-03 1.2 8 -210.0160695693574269 -3.17e-04 2.46e-03 3.86e-02 3.04e-03 1.1 9 -210.0164361179523667 -3.67e-04 4.51e-04 5.90e-03 1.36e-03 1.2 10 -210.0164918349087486 -5.57e-05 1.05e-04 1.44e-03 3.51e-04 1.1 11 -210.0164957157145125 -3.88e-06 3.47e-05 3.20e-04 1.10e-04 1.1 12 -210.0164964540233257 -7.38e-07 1.76e-05 2.02e-04 4.67e-05 1.0 13 -210.0164966322235216 -1.78e-07 1.18e-05 1.49e-04 1.57e-05 1.0 14 -210.0164966485332343 -1.63e-08 7.22e-06 7.87e-05 6.03e-06 1.0 15 -210.0164966512366505 -2.70e-09 7.61e-06 6.59e-05 2.79e-06 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.347 sec) Old exchange energy : -9.514427418 Eh New exchange energy : -9.514427621 Eh Exchange energy change after final integration : -0.000000203 Eh Total energy after final integration : -210.016496855 Eh **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -210.01649685531126 Eh -5714.83942 eV Components: Nuclear Repulsion : 155.61720148008510 Eh 4234.55933 eV Electronic Energy : -365.77280063193587 Eh -9953.18392 eV One Electron Energy: -590.26730432910472 Eh -16061.98993 eV Two Electron Energy: 224.49450369716888 Eh 6108.80601 eV Virial components: Potential Energy : -418.91445140099734 Eh -11399.24175 eV Kinetic Energy : 208.89795454568605 Eh 5684.40233 eV Virial Ratio : 2.00535449144085 DFT components: N(Alpha) : 19.000007389313 electrons N(Beta) : 17.000008344800 electrons N(Total) : 36.000015734113 electrons E(X) : -19.463851584431 Eh E(C) : -1.451852877580 Eh NL Energy, E(C,NL) : 0.139102499450 Eh E(XC) : -20.776601962561 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.7034e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.5906e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.6057e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2023e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.7917e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.4376e-06 Tolerance : 1.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.010383 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.010383 Total SCF time: 0 days 0 hours 0 min 18 sec Finished LeanSCF after 18.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 17.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -210.016496855311 ------------------------- -------------------- ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.2 sec) done ( 5.2 sec) XC gradient ... done ( 0.5 sec) NL correlation gradient ... done ( 0.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000174126 0.060703562 -0.081706845 2 C : 0.001933491 0.004026643 0.019237189 3 C : -0.001672651 0.004089062 0.019533061 4 C : 0.004290429 0.000117477 -0.004493833 5 C : -0.004337749 0.000100510 -0.004328960 6 H : 0.000068810 -0.054712002 0.065194473 7 H : -0.012947290 -0.006753601 -0.007503989 8 H : 0.012844649 -0.006658679 -0.007459424 9 H : 0.000070284 -0.000429372 0.000940550 10 H : -0.000075848 -0.000483600 0.000587779 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000241961 -0.0000007009 0.0000015861 Norm of the Cartesian gradient ... 0.1378699728 RMS gradient ... 0.0251714980 MAX gradient ... 0.0817068453 ------- TIMINGS ------- Total SCF gradient time .... 7.871 sec Densities .... 0.053 sec ( 0.7%) One electron gradient .... 0.520 sec ( 6.6%) RI-J Coulomb gradient .... 1.181 sec ( 15.0%) COSX gradient .... 5.161 sec ( 65.6%) XC gradient .... 0.500 sec ( 6.3%) NL correlation gradient .... 0.430 sec ( 5.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.1 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (12-process run) ---------------------------------------------------------------------------- Number of atoms ... 10 Central differences ... NOT used Translation invariance ... used Number of displacements ... 30 - 3 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >geom+sp.lastscf Integral program output ... >geom+sp.lastint Gradient program output ... >geom+sp.lastgrad Dipole moment program output ... >geom+sp.lastmom List of participating nodes ... geom+sp.hostnames << Calculating gradient on displaced geometry 8 (of 28) >> << Calculating gradient on displaced geometry 11 (of 28) >> << Calculating gradient on displaced geometry 5 (of 28) >> << Calculating gradient on displaced geometry 10 (of 28) >> << Calculating gradient on displaced geometry 1 (of 28) >> << Calculating gradient on displaced geometry 3 (of 28) >> << Calculating gradient on displaced geometry 4 (of 28) >> << Calculating gradient on displaced geometry 9 (of 28) >> << Calculating gradient on displaced geometry 6 (of 28) >> << Calculating gradient on displaced geometry 2 (of 28) >> << Calculating gradient on displaced geometry 7 (of 28) >> << Calculating gradient on displaced geometry 12 (of 28) >> << Calculating gradient on displaced geometry 13 (of 28) >> << Calculating gradient on displaced geometry 14 (of 28) >> << Calculating gradient on displaced geometry 15 (of 28) >> << Calculating gradient on displaced geometry 16 (of 28) >> << Calculating gradient on displaced geometry 17 (of 28) >> << Calculating gradient on displaced geometry 18 (of 28) >> << Calculating gradient on displaced geometry 19 (of 28) >> << Calculating gradient on displaced geometry 20 (of 28) >> << Calculating gradient on displaced geometry 21 (of 28) >> << Calculating gradient on displaced geometry 22 (of 28) >> << Calculating gradient on displaced geometry 23 (of 28) >> << Calculating gradient on displaced geometry 24 (of 28) >> << Calculating gradient on displaced geometry 25 (of 28) >> << Calculating gradient on displaced geometry 26 (of 28) >> << Calculating gradient on displaced geometry 27 (of 28) >> << Calculating gradient on displaced geometry 28 (of 28) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -1013.73 cm**-1 ***imaginary mode*** 7: 338.87 cm**-1 8: 477.51 cm**-1 9: 660.98 cm**-1 10: 703.45 cm**-1 11: 770.47 cm**-1 12: 802.73 cm**-1 13: 835.43 cm**-1 14: 894.60 cm**-1 15: 951.62 cm**-1 16: 1013.76 cm**-1 17: 1055.26 cm**-1 18: 1097.03 cm**-1 19: 1132.99 cm**-1 20: 1264.79 cm**-1 21: 1304.12 cm**-1 22: 1320.87 cm**-1 23: 1410.58 cm**-1 24: 1460.35 cm**-1 25: 1649.54 cm**-1 26: 2966.47 cm**-1 27: 2977.22 cm**-1 28: 3234.16 cm**-1 29: 3272.12 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.000171 -0.000412 -0.022809 0.014895 0.000391 -0.009332 1 0.054547 -0.027365 0.000544 0.000261 -0.023282 0.315317 2 -0.009221 0.232450 -0.000732 0.000671 0.027173 -0.050299 3 0.051401 -0.050025 0.012720 -0.099173 0.008282 -0.167071 4 -0.008428 0.000033 0.013288 -0.132191 0.010435 -0.039270 5 -0.054263 -0.165474 0.105670 0.139032 -0.017004 0.115178 6 -0.051299 0.050278 0.021684 -0.101238 -0.001987 0.166834 7 -0.008792 0.000473 -0.014490 0.130154 0.002615 -0.025618 8 -0.056260 -0.165623 -0.098627 -0.136989 -0.011816 0.124276 9 -0.003728 0.000804 0.002775 0.062345 -0.004648 0.000063 10 0.006211 -0.001881 -0.019760 0.074141 0.006193 -0.143131 11 0.015106 0.059393 -0.231680 -0.063331 -0.073350 -0.060210 12 0.003128 -0.000209 0.002801 0.061321 -0.000632 0.013193 13 0.005421 -0.002124 0.019079 -0.073342 0.005904 -0.129344 14 0.015661 0.057901 0.229782 0.054561 -0.072082 -0.088468 15 0.002002 -0.000786 0.009996 0.164808 -0.002868 -0.009262 16 -0.584258 0.257924 -0.003061 0.002065 0.075073 -0.177469 17 0.783419 0.146998 -0.007697 -0.005991 -0.069057 0.133971 18 0.018975 0.069555 -0.070944 0.105046 -0.050508 0.048281 19 -0.053479 0.064841 -0.072472 -0.068340 -0.065529 -0.104938 20 0.093305 -0.598446 0.446396 -0.593349 0.248482 -0.499805 21 -0.019993 -0.067060 -0.072694 0.101566 0.046761 -0.055685 22 -0.050964 0.060754 0.077706 0.064710 -0.072025 -0.114845 23 0.087790 -0.590385 -0.484593 0.602957 0.216420 -0.492824 24 -0.009984 0.020212 -0.006291 0.174786 0.022790 0.187215 25 0.000908 0.015967 -0.027797 0.159514 0.038019 0.000993 26 0.043920 0.180371 -0.456269 -0.003970 0.654025 0.201330 27 0.012560 -0.026296 -0.019501 0.161276 -0.033702 -0.196011 28 -0.003596 0.022476 0.040492 -0.146817 0.048342 0.034575 29 0.070039 0.178987 0.451035 0.071181 0.648869 0.274624 12 13 14 15 16 17 0 0.239612 -0.012501 -0.031078 -0.017778 0.004284 -0.003197 1 0.004661 -0.097677 0.002088 0.021168 0.197724 0.031733 2 -0.007297 -0.036560 0.002010 0.002030 0.071774 0.023174 3 0.074607 0.100220 0.043587 0.038018 0.171347 -0.032513 4 0.206471 -0.017602 0.080658 0.026659 -0.029877 -0.142643 5 0.078603 0.104730 0.070504 0.020562 -0.033575 -0.000661 6 0.061130 -0.100627 0.057654 0.000790 -0.186293 0.038287 7 -0.217096 -0.008225 -0.076073 -0.028854 -0.024098 -0.141952 8 -0.035782 0.103435 -0.085009 -0.013098 -0.030045 -0.000291 9 -0.231782 0.019572 -0.024245 -0.005279 -0.002373 -0.024979 10 0.265757 0.050904 -0.094265 -0.054523 -0.052352 0.158795 11 -0.049673 -0.041676 0.024653 -0.116895 0.019469 -0.000610 12 -0.231891 -0.000907 -0.019527 -0.003337 0.010394 0.023266 13 -0.257298 0.085413 0.088486 0.039367 -0.058306 0.161138 14 0.029666 -0.066100 -0.016935 0.111026 -0.013726 0.003693 15 0.182144 -0.012154 -0.064111 -0.042722 0.016292 -0.003149 16 -0.041072 -0.261177 0.017483 0.007903 0.230513 -0.100102 17 0.003632 0.028569 -0.003989 -0.009934 -0.401205 -0.186695 18 0.263830 0.227066 0.103366 0.063918 0.215769 0.138284 19 0.045631 0.195914 0.297167 0.088584 -0.199802 -0.593858 20 -0.295727 -0.555497 -0.371172 -0.130697 0.069669 -0.022351 21 0.186398 -0.234308 0.143566 0.000244 -0.235748 -0.131129 22 -0.004073 0.161379 -0.319663 -0.098209 -0.162677 -0.602858 23 0.073051 -0.522365 0.455508 0.069856 0.021826 -0.014554 24 -0.066125 -0.140130 -0.223734 -0.107231 -0.341667 0.028623 25 0.396951 -0.064352 -0.254114 -0.123662 -0.320721 0.215600 26 0.040078 0.123873 -0.296191 0.678988 -0.114904 -0.043346 27 0.011734 0.115680 -0.212019 -0.026923 0.368338 -0.036596 28 -0.436394 0.008972 0.244340 0.037985 -0.333151 0.219196 29 0.008521 0.237248 0.268779 -0.655429 0.116903 -0.080482 18 19 20 21 22 23 0 -0.274528 0.015969 0.000672 -0.010843 -0.002010 0.002054 1 0.004027 0.011820 0.017340 0.001282 -0.004144 -0.086788 2 0.003380 0.011781 0.089130 -0.000559 0.002792 -0.008368 3 0.235052 0.088234 -0.014614 0.052261 -0.015589 -0.027165 4 -0.097219 0.019582 0.007382 -0.090112 -0.006949 0.165854 5 0.003610 -0.002555 -0.016033 -0.016222 -0.014398 0.005872 6 0.194051 -0.106348 0.016082 0.050374 -0.015632 0.028711 7 0.103666 0.001774 0.006858 0.087003 0.026391 0.168613 8 -0.006806 -0.003845 -0.016616 0.016200 0.014037 0.003885 9 -0.043470 0.048082 0.006969 -0.039062 0.054088 -0.030350 10 0.096223 -0.050520 -0.002734 0.025487 0.116482 -0.057846 11 0.001256 0.005369 -0.013951 -0.010930 -0.004516 0.010861 12 -0.057051 -0.048578 -0.011807 -0.040352 0.070167 0.021012 13 -0.114413 -0.037850 0.005570 -0.024749 -0.123284 -0.044251 14 0.001622 0.006380 -0.012725 0.011321 0.005460 0.009969 15 -0.594591 0.033254 -0.006123 0.191861 0.204893 -0.023197 16 0.009393 0.048529 -0.776922 0.010836 -0.047240 -0.256604 17 -0.025843 -0.102669 -0.555558 0.005004 -0.027606 -0.086535 18 0.342588 0.118057 -0.096493 -0.248040 -0.064803 0.293769 19 -0.286673 -0.023058 0.162253 0.623142 0.034111 -0.564048 20 -0.096208 -0.022619 0.045861 0.056213 0.049443 -0.070874 21 0.298381 -0.152788 0.096443 -0.242475 -0.084029 -0.291834 22 0.282549 -0.080545 0.152900 -0.611870 -0.081010 -0.572732 23 0.096786 -0.018780 0.051598 -0.056228 -0.053356 -0.068583 24 0.001968 0.579870 0.038345 0.077424 -0.567273 -0.015722 25 0.132089 0.340620 0.019730 0.120623 -0.349602 -0.056504 26 -0.009828 -0.040109 -0.029011 -0.013817 0.015907 -0.013993 27 -0.148832 -0.578550 -0.001355 0.095211 -0.569420 0.101281 28 -0.053388 0.348710 -0.002393 -0.132286 0.350707 -0.112965 29 -0.008083 -0.043262 -0.044537 0.012203 -0.030132 -0.008190 24 25 26 27 28 29 0 0.115397 0.000199 -0.000883 -0.000685 0.000205 -0.000247 1 0.001375 0.003470 0.000388 -0.000321 -0.000044 0.000839 2 -0.000048 -0.009254 -0.000372 0.000408 0.000101 -0.000167 3 -0.019399 -0.059318 -0.006124 0.076503 -0.000632 0.003229 4 -0.034141 0.001921 -0.002709 0.031533 0.001084 0.002982 5 0.024962 -0.003800 -0.002014 0.022102 0.000360 0.000208 6 -0.021313 0.057311 0.077637 0.004738 0.000870 -0.002473 7 0.030551 0.002694 -0.031756 -0.001585 -0.001199 0.003065 8 -0.025135 -0.003726 -0.022210 -0.001054 -0.000777 0.000197 9 0.006082 0.489609 0.000106 -0.002872 0.038203 0.042571 10 0.013435 0.058899 0.000839 -0.001191 -0.050552 -0.047199 11 0.004425 0.000783 -0.000529 0.001037 0.000878 0.000982 12 0.008092 -0.481162 -0.002906 0.000794 0.032981 -0.045268 13 -0.012520 0.044161 0.000345 0.001308 0.046048 -0.051678 14 -0.004382 0.002107 -0.001165 0.000275 -0.001278 0.001573 15 -0.959707 -0.002449 0.004585 0.006167 0.000356 -0.000685 16 0.003264 -0.002493 -0.003211 0.003334 0.000042 -0.000056 17 0.001531 0.077220 0.002565 -0.002455 -0.001049 0.000769 18 -0.096381 0.002470 0.060492 -0.884598 0.003978 -0.025454 19 0.116947 -0.214521 0.024833 -0.346973 -0.001567 -0.014139 20 0.044909 0.028786 0.018508 -0.289304 -0.001640 -0.007068 21 -0.091724 -0.007184 -0.886122 -0.062742 -0.012014 0.016518 22 -0.109556 -0.217647 0.343832 0.024021 0.007602 -0.010275 23 -0.043744 0.026052 0.288906 0.021748 0.006723 -0.004473 24 -0.069336 -0.098656 -0.003649 0.016358 -0.444241 -0.406999 25 -0.042234 -0.478096 0.003612 -0.012213 0.586970 0.531470 26 0.009069 0.026042 0.001885 -0.001042 -0.008340 -0.007136 27 -0.070181 0.026307 0.018194 -0.008943 -0.401969 0.443182 28 0.044347 -0.418485 0.022100 -0.021969 -0.537408 0.587458 29 -0.009549 0.025744 0.002139 -0.001060 0.012639 -0.015048 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 338.87 0.000577 2.91 0.000531 ( 0.000149 -0.021767 -0.007565) 8: 477.51 0.000052 0.26 0.000034 (-0.005105 0.002461 -0.001362) 9: 660.98 0.010303 52.07 0.004864 ( 0.069695 -0.000234 0.002597) 10: 703.45 0.018475 93.37 0.008196 (-0.001569 -0.024897 0.087027) 11: 770.47 0.002784 14.07 0.001128 (-0.002035 0.025775 -0.021429) 12: 802.73 0.000722 3.65 0.000281 ( 0.016049 0.003271 -0.003520) 13: 835.43 0.002850 14.40 0.001065 (-0.000893 0.028016 -0.016702) 14: 894.60 0.000263 1.33 0.000092 ( 0.009377 -0.000790 0.001799) 15: 951.62 0.000903 4.56 0.000296 ( 0.015901 -0.006414 -0.001457) 16: 1013.76 0.009045 45.71 0.002784 (-0.000942 -0.052670 -0.003050) 17: 1055.26 0.003825 19.33 0.001131 ( 0.000623 -0.030802 -0.013494) 18: 1097.03 0.004132 20.88 0.001176 ( 0.034275 -0.000771 -0.000358) 19: 1132.99 0.000181 0.91 0.000050 (-0.005753 -0.003524 -0.002060) 20: 1264.79 0.007443 37.61 0.001836 ( 0.000634 -0.031319 -0.029242) 21: 1304.12 0.000189 0.96 0.000045 ( 0.006716 0.000480 -0.000047) 22: 1320.87 0.001361 6.88 0.000322 (-0.017866 -0.000973 -0.001193) 23: 1410.58 0.000300 1.52 0.000066 ( 0.001189 0.006910 -0.004149) 24: 1460.35 0.005808 29.35 0.001241 (-0.035228 -0.000471 0.000039) 25: 1649.54 0.000131 0.66 0.000025 (-0.000544 0.002736 -0.004120) 26: 2966.47 0.004397 22.22 0.000463 ( 0.020325 -0.007024 -0.000300) 27: 2977.22 0.005488 27.73 0.000575 ( 0.023164 0.006207 0.000349) 28: 3234.16 0.000018 0.09 0.000002 ( 0.000289 0.001004 -0.000808) 29: 3272.12 0.001063 5.37 0.000101 ( 0.001944 -0.009789 0.001352) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 7 The total number of vibrations considered is 23 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 67.09 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 338.87 E(vib) ... 0.23 freq. 477.51 E(vib) ... 0.15 freq. 660.98 E(vib) ... 0.08 freq. 703.45 E(vib) ... 0.07 freq. 770.47 E(vib) ... 0.05 freq. 802.73 E(vib) ... 0.05 freq. 835.43 E(vib) ... 0.04 freq. 894.60 E(vib) ... 0.03 freq. 951.62 E(vib) ... 0.03 freq. 1013.76 E(vib) ... 0.02 freq. 1055.26 E(vib) ... 0.02 freq. 1097.03 E(vib) ... 0.02 freq. 1132.99 E(vib) ... 0.01 freq. 1264.79 E(vib) ... 0.01 freq. 1304.12 E(vib) ... 0.01 freq. 1320.87 E(vib) ... 0.01 freq. 1410.58 E(vib) ... 0.00 freq. 1460.35 E(vib) ... 0.00 freq. 1649.54 E(vib) ... 0.00 freq. 2966.47 E(vib) ... 0.00 freq. 2977.22 E(vib) ... 0.00 freq. 3234.16 E(vib) ... 0.00 freq. 3272.12 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -210.01649668 Eh Zero point energy ... 0.07197855 Eh 45.17 kcal/mol Thermal vibrational correction ... 0.00135057 Eh 0.85 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -209.94033502 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00418311 Eh 2.62 kcal/mol Non-thermal (ZPE) correction 0.07197855 Eh 45.17 kcal/mol ----------------------------------------------------------------------- Total correction 0.07616166 Eh 47.79 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -209.94033502 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -209.93939082 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.301759 0.266577 0.144423 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.00184075 Eh 1.16 kcal/mol Rotational entropy ... 0.01161408 Eh 7.29 kcal/mol Translational entropy ... 0.01830598 Eh 11.49 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03279809 Eh 20.58 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01161408 Eh 7.29 kcal/mol| | sn= 2 | S(rot)= 0.01095962 Eh 6.88 kcal/mol| | sn= 3 | S(rot)= 0.01057679 Eh 6.64 kcal/mol| | sn= 4 | S(rot)= 0.01030517 Eh 6.47 kcal/mol| | sn= 5 | S(rot)= 0.01009448 Eh 6.33 kcal/mol| | sn= 6 | S(rot)= 0.00992234 Eh 6.23 kcal/mol| | sn= 7 | S(rot)= 0.00977679 Eh 6.14 kcal/mol| | sn= 8 | S(rot)= 0.00965071 Eh 6.06 kcal/mol| | sn= 9 | S(rot)= 0.00953950 Eh 5.99 kcal/mol| | sn=10 | S(rot)= 0.00944002 Eh 5.92 kcal/mol| | sn=11 | S(rot)= 0.00935003 Eh 5.87 kcal/mol| | sn=12 | S(rot)= 0.00926788 Eh 5.82 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00715280 Eh 4.49 kcal/mol| | Cinfv | S(rot)= 0.00780726 Eh 4.90 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -209.93939082 Eh Total entropy correction ... -0.03279809 Eh -20.58 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -209.97218891 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.04430777 Eh 27.80 kcal/mol Actual Hessian File stored as geom+sp.002.hess ------------------------------------------------------------------------------ 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 .... 10 Number of internal coordinates .... 45 Current Energy .... -210.016496684 Eh Current gradient norm .... 0.137870766 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: geom+sp.hess The file is opened as a .hess file done done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.610508994 Lowest eigenvalues of augmented Hessian: -0.106253501 0.003447927 0.009841640 0.010158637 0.017155694 Length of the computed step .... 1.297293457 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.050366 iter: 5 x= -0.056964 g=78192.999688 f(x)= 198.173499 iter: 10 x= -0.107482 g= 177.766215 f(x)= 3.451809 iter: 15 x= -0.308863 g= 0.998992 f(x)= 0.031157 iter: 20 x= -0.316715 g= 0.634260 f(x)= 0.000000 The output lambda is .... -0.316715 (20 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0447213595 Transforming coordinates: Iter 0: RMS(Cart)= 0.0466180973 RMS(Int)= 0.0447331040 Iter 5: RMS(Cart)= 0.0000000461 RMS(Int)= 0.0000000398 done Storing new coordinates .... done The predicted energy change is .... -0.027417274 Previously predicted energy change .... -0.026016761 Actually observed energy change .... -0.024614736 Ratio of predicted to observed change .... 0.946110685 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0246147360 0.0000002000 NO RMS gradient 0.0134344378 0.0000080000 NO MAX gradient 0.0849211547 0.0000300000 NO RMS step 0.0447213595 0.0001000000 NO MAX step 0.2949495265 0.0002000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1561 Max(Angles) 0.82 Max(Dihed) 0.63 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4368 0.004121 0.0062 1.4430 2. B(C 2,N 0) 1.4371 0.004271 0.0062 1.4433 3. B(C 3,C 1) 1.4754 0.001530 -0.0011 1.4743 4. B(C 4,C 3) 1.3379 0.000709 0.0003 1.3382 5. B(C 4,C 2) 1.4754 0.001556 -0.0010 1.4744 6. B(H 5,N 0) 1.2927 0.084921 -0.1561 1.1366 7. B(H 6,C 1) 1.1111 0.016144 -0.0134 1.0977 8. B(H 7,C 2) 1.1109 0.015997 -0.0133 1.0976 9. B(H 8,C 3) 1.0814 -0.000392 0.0002 1.0817 10. B(H 9,C 4) 1.0814 -0.000441 0.0004 1.0818 11. A(C 1,N 0,C 2) 105.22 0.005650 -0.54 104.68 12. A(C 2,N 0,H 5) 107.69 -0.005438 0.82 108.51 13. A(C 1,N 0,H 5) 107.67 -0.005487 0.82 108.48 14. A(N 0,C 1,H 6) 116.99 0.000870 0.20 117.19 15. A(N 0,C 1,C 3) 107.06 -0.006436 0.30 107.36 16. A(C 3,C 1,H 6) 126.07 0.002957 -0.42 125.65 17. A(N 0,C 2,C 4) 107.03 -0.006515 0.30 107.34 18. A(C 4,C 2,H 7) 126.08 0.003004 -0.42 125.66 19. A(N 0,C 2,H 7) 116.96 0.000831 0.20 117.17 20. A(C 4,C 3,H 8) 127.08 -0.001122 -0.03 127.05 21. A(C 1,C 3,H 8) 124.15 -0.001601 -0.01 124.14 22. A(C 1,C 3,C 4) 108.68 0.002691 0.05 108.73 23. A(C 3,C 4,H 9) 127.09 -0.001117 -0.03 127.06 24. A(C 2,C 4,H 9) 124.14 -0.001632 0.01 124.16 25. A(C 2,C 4,C 3) 108.69 0.002718 0.03 108.72 26. D(H 6,C 1,N 0,H 5) -79.83 -0.003650 0.58 -79.25 27. D(C 3,C 1,N 0,C 2) 17.58 0.005143 -0.42 17.16 28. D(C 3,C 1,N 0,H 5) 132.23 -0.000817 0.62 132.86 29. D(H 6,C 1,N 0,C 2) 165.52 0.002309 -0.46 165.06 30. D(C 4,C 2,N 0,H 5) -132.29 0.000805 -0.63 -132.92 31. D(H 7,C 2,N 0,C 1) -165.54 -0.002284 0.44 -165.09 32. D(C 4,C 2,N 0,C 1) -17.65 -0.005188 0.41 -17.24 33. D(H 7,C 2,N 0,H 5) 79.83 0.003709 -0.60 79.23 34. D(H 8,C 3,C 1,H 6) 27.87 0.002539 -0.23 27.63 35. D(H 8,C 3,C 1,N 0) 172.05 -0.001960 0.02 172.06 36. D(C 4,C 3,C 1,H 6) -155.26 0.001908 -0.06 -155.32 37. D(C 4,C 3,C 1,N 0) -11.08 -0.002591 0.19 -10.89 38. D(H 9,C 4,C 2,N 0) -171.59 0.002104 -0.01 -171.60 39. D(C 3,C 4,C 2,H 7) 155.40 -0.001884 0.08 155.48 40. D(C 3,C 4,C 2,N 0) 11.29 0.002742 -0.18 11.11 41. D(H 9,C 4,C 3,H 8) -0.39 -0.000104 0.00 -0.39 42. D(H 9,C 4,C 3,C 1) -177.14 0.000564 -0.18 -177.33 43. D(C 2,C 4,C 3,H 8) 176.62 -0.000780 0.18 176.80 44. D(C 2,C 4,C 3,C 1) -0.13 -0.000112 -0.01 -0.14 45. D(H 9,C 4,C 2,H 7) -27.48 -0.002523 0.25 -27.23 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.246 %) Internal coordinates : 0.000 s ( 0.120 %) B/P matrices and projection : 0.000 s ( 2.196 %) Hessian update/contruction : 0.012 s (84.996 %) Making the step : 0.001 s ( 3.582 %) Converting the step to Cartesian: 0.000 s ( 0.338 %) Storing new data : 0.000 s ( 3.336 %) Checking convergence : 0.000 s ( 0.296 %) Final printing : 0.001 s ( 4.884 %) Total time : 0.014 s Time for energy+gradient : 32.085 s Time for complete geometry iter : 487.166 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 10 Number of basis functions ... 205 Number of shells ... 85 Maximum angular momentum ... 3 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 ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 300 # of shells in Aux-J ... 100 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 = 85 => 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 ... 3655 Shell pairs after pre-screening ... 3590 Total number of primitive shell pairs ... 9995 Primitive shell pairs kept ... 8223 la=0 lb=0: 988 shell pairs la=1 lb=0: 1107 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 450 shell pairs la=2 lb=1: 250 shell pairs la=2 lb=2: 55 shell pairs la=3 lb=0: 225 shell pairs la=3 lb=1: 125 shell pairs la=3 lb=2: 50 shell pairs la=3 lb=3: 15 shell pairs Checking whether 4 symmetric matrices of dimension 205 fit in memory :Max Core in MB = 8000.00 MB in use = 8.42 MB left = 7991.58 MB needed = 0.64 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 156.150555620756 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.143e-06 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.010 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 47869 Total number of batches ... 753 Average number of points per batch ... 63 Average number of grid points per atom ... 4787 ------------------ NL GRID GENERATION ------------------ General Integration Accuracy IntAcc ... 4.004 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 15739 Total number of batches ... 250 Average number of points per batch ... 62 Average number of grid points per atom ... 1574 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on 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 ... 6143 Total number of batches ... 51 Average number of points per batch ... 120 Average number of grid points per atom ... 614 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on 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 ... 14722 Total number of batches ... 120 Average number of points per batch ... 122 Average number of grid points per atom ... 1472 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on 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 ... 31770 Total number of batches ... 253 Average number of points per batch ... 125 Average number of grid points per atom ... 3177 UseSFitting ... on Grids setup in 0.5 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: 17.1 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.8 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -210.0350429369220251 0.00e+00 2.74e-04 2.51e-03 2.62e-02 0.700 1.3 2 -210.0362496599164217 -1.21e-03 2.84e-04 3.43e-03 2.06e-02 0.700 0.9 ***Turning on AO-DIIS*** 3 -210.0372420368187818 -9.92e-04 2.97e-04 4.19e-03 1.58e-02 0.700 0.9 4 -210.0380513771352184 -8.09e-04 9.79e-04 1.55e-02 1.17e-02 0.000 0.8 5 -210.0406997834722063 -2.65e-03 3.52e-04 6.21e-03 3.50e-03 0.000 0.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -210.0409190823837378 -2.19e-04 2.96e-04 4.81e-03 1.74e-03 0.9 *** Restarting incremental Fock matrix formation *** 7 -210.0410440535925716 -1.25e-04 4.26e-04 4.83e-03 2.26e-03 1.2 8 -210.0411377259707422 -9.37e-05 9.77e-04 9.49e-03 1.50e-03 1.1 9 -210.0412033066832862 -6.56e-05 1.85e-04 1.56e-03 6.37e-04 1.1 10 -210.0412157599401439 -1.25e-05 4.06e-05 3.59e-04 1.31e-04 1.1 11 -210.0412162750943423 -5.15e-07 1.67e-05 2.32e-04 2.53e-05 1.0 12 -210.0412163272561088 -5.22e-08 9.37e-06 1.30e-04 1.07e-05 1.1 13 -210.0412163351574861 -7.90e-09 4.88e-06 6.51e-05 3.67e-06 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.344 sec) Old exchange energy : -9.529878784 Eh New exchange energy : -9.529869231 Eh Exchange energy change after final integration : 0.000009554 Eh Total energy after final integration : -210.041206786 Eh **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -210.04120678624210 Eh -5715.51181 eV Components: Nuclear Repulsion : 156.15055562075591 Eh 4249.07264 eV Electronic Energy : -366.33095727164016 Eh -9968.37213 eV One Electron Energy: -591.35428292385745 Eh -16091.56812 eV Two Electron Energy: 225.02332565221727 Eh 6123.19599 eV Virial components: Potential Energy : -419.07637128232147 Eh -11403.64781 eV Kinetic Energy : 209.03516449607935 Eh 5688.13601 eV Virial Ratio : 2.00481278971693 DFT components: N(Alpha) : 19.000034874654 electrons N(Beta) : 17.000016706619 electrons N(Total) : 36.000051581273 electrons E(X) : -19.499909448271 Eh E(C) : -1.454596060493 Eh NL Energy, E(C,NL) : 0.139185311137 Eh E(XC) : -20.815320197628 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.9014e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.5145e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.8811e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7411e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.6727e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4077e-05 Tolerance : 1.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.006399 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.006399 Total SCF time: 0 days 0 hours 0 min 16 sec Finished LeanSCF after 16.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 17.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -210.041206786242 ------------------------- -------------------- ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) done ( 5.1 sec) XC gradient ... done ( 0.5 sec) NL correlation gradient ... done ( 0.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000145608 0.044882964 -0.064949696 2 C : 0.000870261 0.001369536 0.012381747 3 C : -0.000691400 0.001441063 0.012675214 4 C : 0.002780749 0.000419352 -0.003014889 5 C : -0.002840383 0.000417537 -0.002856277 6 H : 0.000032151 -0.040299698 0.052209794 7 H : -0.005829723 -0.004035009 -0.004191384 8 H : 0.005751666 -0.003986701 -0.004154927 9 H : 0.000057512 -0.000143270 0.001130692 10 H : 0.000014774 -0.000065775 0.000769725 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000450634 -0.0000028991 -0.0000008463 Norm of the Cartesian gradient ... 0.1052208234 RMS gradient ... 0.0192106062 MAX gradient ... 0.0649496965 ------- TIMINGS ------- Total SCF gradient time .... 6.233 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.025 sec ( 0.4%) RI-J Coulomb gradient .... 0.162 sec ( 2.6%) COSX gradient .... 5.121 sec ( 82.2%) XC gradient .... 0.495 sec ( 7.9%) NL correlation gradient .... 0.428 sec ( 6.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.2 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (12-process run) ---------------------------------------------------------------------------- Number of atoms ... 10 Central differences ... NOT used Translation invariance ... used Number of displacements ... 30 - 3 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >geom+sp.lastscf Integral program output ... >geom+sp.lastint Gradient program output ... >geom+sp.lastgrad Dipole moment program output ... >geom+sp.lastmom List of participating nodes ... geom+sp.hostnames << Calculating gradient on displaced geometry 10 (of 28) >> << Calculating gradient on displaced geometry 12 (of 28) >> << Calculating gradient on displaced geometry 2 (of 28) >> << Calculating gradient on displaced geometry 8 (of 28) >> << Calculating gradient on displaced geometry 11 (of 28) >> << Calculating gradient on displaced geometry 6 (of 28) >> << Calculating gradient on displaced geometry 1 (of 28) >> << Calculating gradient on displaced geometry 5 (of 28) >> << Calculating gradient on displaced geometry 4 (of 28) >> << Calculating gradient on displaced geometry 9 (of 28) >> << Calculating gradient on displaced geometry 3 (of 28) >> << Calculating gradient on displaced geometry 7 (of 28) >> << Calculating gradient on displaced geometry 13 (of 28) >> << Calculating gradient on displaced geometry 14 (of 28) >> << Calculating gradient on displaced geometry 15 (of 28) >> << Calculating gradient on displaced geometry 16 (of 28) >> << Calculating gradient on displaced geometry 17 (of 28) >> << Calculating gradient on displaced geometry 18 (of 28) >> << Calculating gradient on displaced geometry 19 (of 28) >> << Calculating gradient on displaced geometry 20 (of 28) >> << Calculating gradient on displaced geometry 21 (of 28) >> << Calculating gradient on displaced geometry 22 (of 28) >> << Calculating gradient on displaced geometry 23 (of 28) >> << Calculating gradient on displaced geometry 24 (of 28) >> << Calculating gradient on displaced geometry 25 (of 28) >> << Calculating gradient on displaced geometry 26 (of 28) >> << Calculating gradient on displaced geometry 27 (of 28) >> << Calculating gradient on displaced geometry 28 (of 28) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 232.94 cm**-1 7: 456.87 cm**-1 8: 592.54 cm**-1 9: 629.50 cm**-1 10: 731.37 cm**-1 11: 801.89 cm**-1 12: 805.94 cm**-1 13: 878.86 cm**-1 14: 948.41 cm**-1 15: 991.62 cm**-1 16: 1048.72 cm**-1 17: 1112.49 cm**-1 18: 1129.86 cm**-1 19: 1248.12 cm**-1 20: 1287.84 cm**-1 21: 1325.52 cm**-1 22: 1403.54 cm**-1 23: 1534.84 cm**-1 24: 1650.94 cm**-1 25: 2218.01 cm**-1 26: 3080.04 cm**-1 27: 3091.39 cm**-1 28: 3231.94 cm**-1 29: 3279.86 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.000252 0.023485 -0.014233 -0.000475 0.005833 0.206954 1 -0.017858 0.000502 0.005665 -0.078411 -0.093031 -0.086372 2 0.223367 0.000418 -0.000559 0.032475 -0.004611 -0.014195 3 -0.030556 -0.022091 0.084251 0.078885 0.060929 0.141318 4 -0.005548 -0.022096 0.117060 0.018002 0.008461 0.191071 5 -0.174912 -0.072325 -0.161397 -0.102385 -0.046675 0.086666 6 0.028580 -0.024506 0.099381 -0.070116 -0.064933 0.003283 7 -0.001670 0.021135 -0.116576 0.007070 0.004512 -0.195374 8 -0.177159 0.068145 0.164871 -0.082002 -0.065246 0.005619 9 0.001782 0.000135 -0.055117 -0.004674 -0.000776 -0.207202 10 0.005882 0.025892 -0.071100 0.035889 0.050761 0.288652 11 0.063346 0.201101 0.096926 -0.011964 0.094028 -0.071949 12 0.000042 0.000681 -0.055366 -0.000378 -0.005279 -0.218224 13 0.003117 -0.024649 0.063220 0.042531 0.042249 -0.190235 14 0.062146 -0.202086 -0.077620 -0.011857 0.104746 0.007599 15 0.001848 0.000110 -0.161314 -0.007972 0.007406 0.121951 16 0.107136 0.000012 0.004508 0.018903 -0.012988 -0.094070 17 0.364555 -0.001010 -0.007382 0.187065 0.102352 -0.014582 18 0.084726 0.087700 -0.111133 -0.097980 0.001088 0.315664 19 0.045536 0.070804 0.053197 -0.108057 0.064009 0.094044 20 -0.577882 -0.505450 0.541632 0.600193 0.092400 -0.323676 21 -0.081684 0.095251 -0.115115 0.072792 0.022513 0.094282 22 0.046254 -0.082829 -0.033763 -0.098468 0.056239 0.121946 23 -0.559589 0.545733 -0.628065 0.494280 0.163128 -0.106123 24 0.008547 0.017050 -0.140006 -0.041323 -0.076438 -0.134058 25 0.014159 0.044248 -0.134587 0.017498 -0.026163 0.357380 26 0.184178 0.407287 0.056915 0.390141 -0.666014 0.173662 27 -0.008136 0.019060 -0.146274 0.036794 0.084239 0.072579 28 0.013847 -0.042571 0.120047 0.026532 -0.051207 -0.400527 29 0.184704 -0.390821 -0.226782 0.357999 -0.662718 0.135115 12 13 14 15 16 17 0 -0.052439 0.043715 0.016679 -0.005139 -0.005723 0.266728 1 -0.195427 -0.000164 0.001435 -0.257133 -0.003583 -0.008493 2 -0.031317 -0.000975 -0.000860 -0.047119 0.011313 0.000591 3 0.140460 -0.071601 -0.019738 -0.186098 -0.045274 -0.231777 4 -0.047370 -0.098913 -0.007458 0.054522 -0.129498 0.087316 5 0.073864 -0.072073 -0.013311 0.019474 0.008635 0.000791 6 -0.174521 -0.072038 -0.002495 0.195294 0.055578 -0.155852 7 0.046904 0.093521 0.016008 0.060420 -0.125042 -0.105672 8 0.104946 0.075780 0.003368 0.019792 0.008868 0.001144 9 0.067053 0.033283 -0.001269 0.008279 -0.019966 0.023363 10 0.043627 0.104711 0.029089 0.042335 0.161176 -0.069792 11 -0.026783 0.002003 0.118687 -0.009504 0.001509 -0.004185 12 0.039748 0.031545 -0.001570 -0.010269 0.017568 0.054344 13 0.167895 -0.100113 -0.041403 0.038445 0.156924 0.115042 14 -0.076930 0.001726 -0.112941 -0.001173 -0.005765 -0.001425 15 -0.032893 0.078366 0.034703 -0.010937 -0.008634 0.525559 16 -0.195085 -0.004648 0.015304 -0.008825 -0.150377 -0.010649 17 -0.021013 -0.004721 0.018822 0.170748 -0.131379 -0.010137 18 0.176940 -0.125297 -0.037726 -0.302308 0.124822 -0.356841 19 0.241662 -0.335074 -0.041286 0.329396 -0.562833 0.331780 20 -0.393669 0.370696 0.080393 0.022637 -0.039286 0.080409 21 -0.293819 -0.135777 0.002049 0.313500 -0.115375 -0.268608 22 0.230818 0.344056 0.053573 0.326712 -0.564046 -0.339907 23 -0.472899 -0.397641 -0.022368 0.032927 -0.040508 -0.065632 24 -0.185715 0.257385 0.037065 0.331883 0.123835 -0.129693 25 -0.141685 0.284720 0.034651 0.298870 0.284136 -0.184322 26 0.153386 0.175172 -0.696513 0.073306 -0.078492 0.021653 27 0.197438 0.256955 0.030885 -0.346596 -0.139336 0.216113 28 0.065032 -0.277322 -0.037336 0.294766 0.285555 0.000662 29 0.274530 -0.218572 0.681620 0.014486 -0.025394 0.009283 18 19 20 21 22 23 0 -0.037108 -0.000340 -0.008208 0.004324 0.000601 -0.107099 1 -0.013047 -0.012239 0.001744 -0.005291 -0.096824 -0.000584 2 0.004713 -0.101547 -0.002310 0.001851 0.004202 -0.000216 3 -0.069735 -0.004154 0.056783 -0.013534 -0.028585 0.018439 4 -0.032134 0.003425 -0.097139 -0.010987 0.176522 0.023367 5 -0.000796 0.025415 -0.014202 -0.013422 0.001761 -0.025113 6 0.119933 0.002169 0.055420 -0.017447 0.030487 0.019125 7 -0.003791 0.001489 0.094514 0.032437 0.177278 -0.023003 8 -0.000860 0.025362 0.014943 0.012408 0.000641 0.025211 9 -0.051810 -0.016431 -0.042194 0.054914 -0.025522 -0.005068 10 0.064864 -0.003504 0.031120 0.118774 -0.062219 -0.002320 11 -0.006596 0.009393 -0.010516 -0.004111 0.010991 -0.003361 12 0.045609 0.019834 -0.042483 0.070639 0.015207 -0.006805 13 0.041954 -0.005758 -0.031533 -0.127881 -0.046942 0.002726 14 -0.005082 0.010478 0.011246 0.006435 0.010752 0.003580 15 -0.073627 -0.004546 0.098623 0.122014 -0.007176 0.981724 16 -0.040668 0.653879 0.016405 -0.023014 -0.286704 0.003626 17 -0.042666 0.670450 0.017883 -0.025042 -0.200543 0.000263 18 -0.089692 0.105720 -0.245141 -0.066391 0.281839 0.062784 19 -0.023715 -0.200368 0.627052 0.037944 -0.547169 -0.061640 20 0.026515 -0.073738 0.060478 0.056765 -0.062699 -0.027354 21 0.173831 -0.096393 -0.242603 -0.090453 -0.276651 0.062212 22 0.077215 -0.176053 -0.621561 -0.088208 -0.551510 0.060496 23 0.043703 -0.070816 -0.061684 -0.059465 -0.057881 0.027912 24 -0.592611 -0.060115 0.079135 -0.574305 -0.009130 0.036427 25 -0.333030 -0.034244 0.131128 -0.353031 -0.061859 0.029207 26 0.038678 0.029392 -0.011222 0.024331 -0.012662 -0.003036 27 0.573496 0.043155 0.096054 -0.577830 0.103020 0.038955 28 -0.343236 -0.021328 -0.141054 0.352766 -0.122333 -0.032731 29 0.027169 0.013972 0.009121 -0.037920 -0.012310 0.001424 24 25 26 27 28 29 0 -0.000300 0.000285 0.001161 -0.000738 0.000182 0.000291 1 -0.001715 -0.052955 -0.000090 -0.000020 0.000131 -0.000683 2 0.012645 0.046031 0.000503 0.000487 0.000152 0.000107 3 0.060584 0.005422 -0.001493 0.076997 0.001314 -0.003084 4 0.003102 -0.001147 -0.000556 0.030972 0.001721 -0.003184 5 0.000913 -0.002368 -0.000320 0.022225 0.000894 -0.000258 6 -0.058552 -0.005209 -0.077811 -0.003026 0.002008 0.004364 7 0.000764 -0.000760 0.030947 0.001576 -0.001221 -0.003525 8 0.000470 -0.002621 0.022168 0.000970 -0.001476 -0.000936 9 -0.492971 0.000123 -0.000129 -0.003622 0.042216 -0.038236 10 -0.061390 0.001465 -0.000847 0.000107 -0.054582 0.042339 11 -0.000047 0.002110 0.000339 0.001006 0.001664 -0.001331 12 0.484445 -0.001023 0.004884 0.000580 0.028674 0.047708 13 -0.045108 0.001174 0.002548 0.000255 0.040738 0.055071 14 -0.002200 0.001919 0.000804 0.000500 -0.001625 -0.002187 15 0.005532 -0.002595 -0.005791 0.006136 -0.000414 0.000095 16 -0.063493 0.751307 0.000980 0.001252 0.001672 0.002650 17 -0.067760 -0.655543 -0.001189 -0.001404 -0.001531 -0.001865 18 0.003924 0.008970 0.027672 -0.887742 -0.016305 0.026121 19 0.206620 -0.013179 0.009621 -0.343369 -0.010709 0.013543 20 -0.027340 0.008847 0.010226 -0.290121 -0.008275 0.007210 21 0.001260 -0.009022 0.887546 0.025370 -0.031918 -0.044361 22 0.211159 -0.014005 -0.339948 -0.009862 0.014682 0.021068 23 -0.025504 0.008100 -0.290002 -0.006812 0.013445 0.014727 24 0.099395 0.000130 0.000942 0.026739 -0.480220 0.363264 25 0.476590 0.001938 -0.000890 -0.025295 0.632553 -0.473619 26 -0.027983 0.003096 -0.001755 -0.000438 -0.017601 0.012962 27 -0.028564 0.006742 -0.038202 -0.005416 -0.357942 -0.477272 28 0.415889 0.001054 -0.050902 -0.014602 -0.481005 -0.634918 29 -0.016835 0.007285 0.001774 -0.002336 0.018318 0.021629 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 232.94 0.000452 2.28 0.000605 ( 0.001914 0.023730 -0.006203) 7: 456.87 0.000524 2.65 0.000358 ( 0.018682 -0.002141 0.002036) 8: 592.54 0.012676 64.06 0.006676 (-0.081194 0.000463 -0.009118) 9: 629.50 0.014305 72.29 0.007091 (-0.005853 -0.007064 0.083708) 10: 731.37 0.004230 21.38 0.001805 ( 0.003852 0.010780 -0.040912) 11: 801.89 0.000378 1.91 0.000147 ( 0.010491 0.006067 0.000568) 12: 805.94 0.001039 5.25 0.000402 (-0.005055 0.019036 -0.003814) 13: 878.86 0.000083 0.42 0.000029 (-0.004785 -0.000581 -0.002500) 14: 948.41 0.000698 3.53 0.000230 (-0.014617 0.003382 0.002137) 15: 991.62 0.007157 36.17 0.002252 (-0.000052 0.044985 0.015117) 16: 1048.72 0.002300 11.62 0.000684 (-0.000069 -0.021276 -0.015218) 17: 1112.49 0.004245 21.45 0.001191 (-0.034465 -0.001666 0.000280) 18: 1129.86 0.000713 3.60 0.000197 ( 0.009305 -0.010466 0.000884) 19: 1248.12 0.020083 101.49 0.005021 (-0.000108 0.064467 0.029418) 20: 1287.84 0.000466 2.35 0.000113 ( 0.010537 0.001216 0.000630) 21: 1325.52 0.001093 5.53 0.000257 (-0.015974 -0.001154 -0.000948) 22: 1403.54 0.000116 0.59 0.000026 ( 0.001432 -0.000709 -0.004830) 23: 1534.84 0.007340 37.09 0.001492 ( 0.038631 0.000264 0.000047) 24: 1650.94 0.000219 1.11 0.000041 ( 0.000465 -0.004861 0.004190) 25: 2218.01 0.002058 10.40 0.000290 ( 0.000082 -0.015409 -0.007217) 26: 3080.04 0.004618 23.34 0.000468 (-0.021037 0.004980 0.000721) 27: 3091.39 0.004087 20.65 0.000413 ( 0.019619 0.005200 0.000759) 28: 3231.94 0.000034 0.17 0.000003 ( 0.001232 -0.001319 0.000224) 29: 3279.86 0.000592 2.99 0.000056 (-0.000894 0.007446 -0.000324) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 24 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 67.09 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 232.94 E(vib) ... 0.32 freq. 456.87 E(vib) ... 0.16 freq. 592.54 E(vib) ... 0.10 freq. 629.50 E(vib) ... 0.09 freq. 731.37 E(vib) ... 0.06 freq. 801.89 E(vib) ... 0.05 freq. 805.94 E(vib) ... 0.05 freq. 878.86 E(vib) ... 0.04 freq. 948.41 E(vib) ... 0.03 freq. 991.62 E(vib) ... 0.02 freq. 1048.72 E(vib) ... 0.02 freq. 1112.49 E(vib) ... 0.01 freq. 1129.86 E(vib) ... 0.01 freq. 1248.12 E(vib) ... 0.01 freq. 1287.84 E(vib) ... 0.01 freq. 1325.52 E(vib) ... 0.01 freq. 1403.54 E(vib) ... 0.00 freq. 1534.84 E(vib) ... 0.00 freq. 1650.94 E(vib) ... 0.00 freq. 2218.01 E(vib) ... 0.00 freq. 3080.04 E(vib) ... 0.00 freq. 3091.39 E(vib) ... 0.00 freq. 3231.94 E(vib) ... 0.00 freq. 3279.86 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -210.04120909 Eh Zero point energy ... 0.07680400 Eh 48.20 kcal/mol Thermal vibrational correction ... 0.00160074 Eh 1.00 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -209.95997180 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00443329 Eh 2.78 kcal/mol Non-thermal (ZPE) correction 0.07680400 Eh 48.20 kcal/mol ----------------------------------------------------------------------- Total correction 0.08123729 Eh 50.98 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -209.95997180 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -209.95902759 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.302961 0.267878 0.144592 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.00230924 Eh 1.45 kcal/mol Rotational entropy ... 0.01160935 Eh 7.28 kcal/mol Translational entropy ... 0.01830598 Eh 11.49 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03326186 Eh 20.87 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01160935 Eh 7.28 kcal/mol| | sn= 2 | S(rot)= 0.01095490 Eh 6.87 kcal/mol| | sn= 3 | S(rot)= 0.01057206 Eh 6.63 kcal/mol| | sn= 4 | S(rot)= 0.01030044 Eh 6.46 kcal/mol| | sn= 5 | S(rot)= 0.01008975 Eh 6.33 kcal/mol| | sn= 6 | S(rot)= 0.00991761 Eh 6.22 kcal/mol| | sn= 7 | S(rot)= 0.00977206 Eh 6.13 kcal/mol| | sn= 8 | S(rot)= 0.00964598 Eh 6.05 kcal/mol| | sn= 9 | S(rot)= 0.00953478 Eh 5.98 kcal/mol| | sn=10 | S(rot)= 0.00943530 Eh 5.92 kcal/mol| | sn=11 | S(rot)= 0.00934531 Eh 5.86 kcal/mol| | sn=12 | S(rot)= 0.00926315 Eh 5.81 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00715170 Eh 4.49 kcal/mol| | Cinfv | S(rot)= 0.00780616 Eh 4.90 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -209.95902759 Eh Total entropy correction ... -0.03326186 Eh -20.87 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -209.99228945 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.04891964 Eh 30.70 kcal/mol Actual Hessian File stored as geom+sp.003.hess ------------------------------------------------------------------------------ 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 .... 10 Number of internal coordinates .... 45 Current Energy .... -210.041209088 Eh Current gradient norm .... 0.105221012 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: geom+sp.hess The file is opened as a .hess file done done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.930776044 Lowest eigenvalues of augmented Hessian: -0.024978420 0.005339339 0.008146937 0.015194443 0.016589028 Length of the computed step .... 0.392779633 The final length of the internal step .... 0.359854314 Converting the step to Cartesian space: Initial RMS(Int)= 0.0536439139 Transforming coordinates: Iter 0: RMS(Cart)= 0.0447188090 RMS(Int)= 0.0543592357 Iter 5: RMS(Cart)= 0.0000023328 RMS(Int)= 0.0000023322 done Storing new coordinates .... done The predicted energy change is .... -0.013955704 Previously predicted energy change .... -0.027417274 Actually observed energy change .... -0.024712405 Ratio of predicted to observed change .... 0.901344340 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0247124045 0.0000002000 NO RMS gradient 0.0101260134 0.0000080000 NO MAX gradient 0.0655425551 0.0000300000 NO RMS step 0.0536439139 0.0001000000 NO MAX step 0.3000000000 0.0002000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.1588 Max(Angles) 3.69 Max(Dihed) 3.76 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4430 0.000979 -0.0016 1.4414 2. B(C 2,N 0) 1.4433 0.001157 -0.0018 1.4414 3. B(C 3,C 1) 1.4743 0.001396 -0.0034 1.4709 4. B(C 4,C 3) 1.3382 0.000191 0.0009 1.3391 5. B(C 4,C 2) 1.4744 0.001437 -0.0028 1.4716 6. B(H 5,N 0) 1.1366 0.065543 -0.1588 0.9778 7. B(H 6,C 1) 1.0977 0.007858 -0.0116 1.0861 8. B(H 7,C 2) 1.0976 0.007751 -0.0114 1.0862 9. B(H 8,C 3) 1.0817 -0.000171 0.0001 1.0818 10. B(H 9,C 4) 1.0818 -0.000064 0.0004 1.0822 11. A(C 1,N 0,C 2) 104.68 0.003127 0.11 104.79 12. A(C 2,N 0,H 5) 108.51 -0.004732 3.68 112.19 13. A(C 1,N 0,H 5) 108.48 -0.004790 3.69 112.17 14. A(N 0,C 1,H 6) 117.20 -0.000529 1.27 118.47 15. A(N 0,C 1,C 3) 107.36 -0.003304 0.60 107.96 16. A(C 3,C 1,H 6) 125.65 0.002415 -0.75 124.90 17. A(N 0,C 2,C 4) 107.34 -0.003344 0.62 107.95 18. A(C 4,C 2,H 7) 125.66 0.002445 -0.73 124.93 19. A(N 0,C 2,H 7) 117.17 -0.000582 1.29 118.46 20. A(C 4,C 3,H 8) 127.05 -0.000501 0.06 127.11 21. A(C 1,C 3,H 8) 124.14 -0.000675 -0.02 124.12 22. A(C 1,C 3,C 4) 108.73 0.001133 0.02 108.76 23. A(C 3,C 4,H 9) 127.06 -0.000467 0.01 127.07 24. A(C 2,C 4,H 9) 124.16 -0.000638 0.06 124.22 25. A(C 2,C 4,C 3) 108.72 0.001066 -0.02 108.70 26. D(H 6,C 1,N 0,H 5) -79.25 -0.003615 3.69 -75.56 27. D(C 3,C 1,N 0,C 2) 17.16 0.003657 -3.58 13.58 28. D(C 3,C 1,N 0,H 5) 132.86 -0.002379 2.36 135.21 29. D(H 6,C 1,N 0,C 2) 165.06 0.002421 -2.25 162.81 30. D(C 4,C 2,N 0,H 5) -132.92 0.002364 -2.35 -135.27 31. D(H 7,C 2,N 0,C 1) -165.10 -0.002406 2.19 -162.91 32. D(C 4,C 2,N 0,C 1) -17.24 -0.003713 3.59 -13.65 33. D(H 7,C 2,N 0,H 5) 79.23 0.003671 -3.76 75.47 34. D(H 8,C 3,C 1,H 6) 27.63 0.001784 -1.38 26.25 35. D(H 8,C 3,C 1,N 0) 172.06 -0.001058 0.99 173.05 36. D(C 4,C 3,C 1,H 6) -155.32 0.000925 -0.12 -155.44 37. D(C 4,C 3,C 1,N 0) -10.89 -0.001916 2.25 -8.64 38. D(H 9,C 4,C 2,N 0) -171.60 0.001206 -1.08 -172.68 39. D(C 3,C 4,C 2,H 7) 155.48 -0.000895 0.17 155.65 40. D(C 3,C 4,C 2,N 0) 11.11 0.002068 -2.29 8.83 41. D(H 9,C 4,C 3,H 8) -0.39 -0.000103 0.08 -0.31 42. D(H 9,C 4,C 3,C 1) -177.33 0.000792 -1.23 -178.55 43. D(C 2,C 4,C 3,H 8) 176.80 -0.001000 1.33 178.13 44. D(C 2,C 4,C 3,C 1) -0.14 -0.000106 0.02 -0.11 45. D(H 9,C 4,C 2,H 7) -27.23 -0.001756 1.38 -25.86 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.289 %) Internal coordinates : 0.000 s ( 0.141 %) B/P matrices and projection : 0.000 s ( 2.182 %) Hessian update/contruction : 0.012 s (85.986 %) Making the step : 0.000 s ( 2.034 %) Converting the step to Cartesian: 0.000 s ( 0.436 %) Storing new data : 0.000 s ( 3.386 %) Checking convergence : 0.000 s ( 0.267 %) Final printing : 0.001 s ( 5.258 %) Total time : 0.014 s Time for energy+gradient : 26.697 s Time for complete geometry iter : 475.581 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 10 Number of basis functions ... 205 Number of shells ... 85 Maximum angular momentum ... 3 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 ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 300 # of shells in Aux-J ... 100 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 = 85 => 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 ... 3655 Shell pairs after pre-screening ... 3590 Total number of primitive shell pairs ... 9995 Primitive shell pairs kept ... 8233 la=0 lb=0: 988 shell pairs la=1 lb=0: 1107 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 450 shell pairs la=2 lb=1: 250 shell pairs la=2 lb=2: 55 shell pairs la=3 lb=0: 225 shell pairs la=3 lb=1: 125 shell pairs la=3 lb=2: 50 shell pairs la=3 lb=3: 15 shell pairs Checking whether 4 symmetric matrices of dimension 205 fit in memory :Max Core in MB = 8000.00 MB in use = 8.42 MB left = 7991.58 MB needed = 0.64 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 157.026284912585 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.126e-06 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.010 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 47843 Total number of batches ... 753 Average number of points per batch ... 63 Average number of grid points per atom ... 4784 ------------------ NL GRID GENERATION ------------------ General Integration Accuracy IntAcc ... 4.004 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 15735 Total number of batches ... 250 Average number of points per batch ... 62 Average number of grid points per atom ... 1574 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on 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 ... 6131 Total number of batches ... 51 Average number of points per batch ... 120 Average number of grid points per atom ... 613 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on 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 ... 14712 Total number of batches ... 121 Average number of points per batch ... 121 Average number of grid points per atom ... 1471 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on 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 ... 31751 Total number of batches ... 253 Average number of points per batch ... 125 Average number of grid points per atom ... 3175 UseSFitting ... on Grids setup in 0.5 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: 17.1 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.8 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -210.0432718875179319 0.00e+00 3.74e-04 3.27e-03 3.39e-02 0.700 1.3 2 -210.0451523244308305 -1.88e-03 3.49e-04 3.05e-03 2.59e-02 0.700 0.9 ***Turning on AO-DIIS*** 3 -210.0465753213462108 -1.42e-03 3.31e-04 2.95e-03 1.92e-02 0.700 0.8 4 -210.0476447034846501 -1.07e-03 9.54e-04 8.73e-03 1.41e-02 0.000 0.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -210.0506422793867500 -3.00e-03 1.91e-04 2.09e-03 2.03e-03 0.9 *** Restarting incremental Fock matrix formation *** 6 -210.0507148402204223 -7.26e-05 2.56e-04 2.41e-03 1.11e-03 1.4 7 -210.0507523311530917 -3.75e-05 3.90e-04 3.74e-03 7.16e-04 1.1 8 -210.0507695070795933 -1.72e-05 7.89e-05 6.24e-04 3.04e-04 1.1 9 -210.0507728877376223 -3.38e-06 3.18e-05 3.90e-04 5.41e-05 1.1 10 -210.0507730824675718 -1.95e-07 2.89e-05 3.90e-04 3.92e-05 1.0 11 -210.0507731334837729 -5.10e-08 6.39e-06 7.11e-05 8.35e-06 1.0 12 -210.0507731335847268 -1.01e-10 5.75e-06 5.35e-05 4.63e-06 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.323 sec) Old exchange energy : -9.547162540 Eh New exchange energy : -9.547158597 Eh Exchange energy change after final integration : 0.000003943 Eh Total energy after final integration : -210.050769193 Eh **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -210.05076919346436 Eh -5715.77201 eV Components: Nuclear Repulsion : 157.02628491258525 Eh 4272.90244 eV Electronic Energy : -367.21640118631723 Eh -9992.46628 eV One Electron Energy: -593.00509788735189 Eh -16136.48908 eV Two Electron Energy: 225.78869670103467 Eh 6144.02279 eV Virial components: Potential Energy : -419.32683046355078 Eh -11410.46315 eV Kinetic Energy : 209.27606127008639 Eh 5694.69114 eV Virial Ratio : 2.00370184682699 DFT components: N(Alpha) : 19.000040112680 electrons N(Beta) : 17.000027760270 electrons N(Total) : 36.000067872950 electrons E(X) : -19.550606991823 Eh E(C) : -1.457987371658 Eh NL Energy, E(C,NL) : 0.139343136989 Eh E(XC) : -20.869251226491 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.0095e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.3509e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.7473e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.0334e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.6288e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1471e-05 Tolerance : 1.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.006104 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.006104 Total SCF time: 0 days 0 hours 0 min 15 sec Finished LeanSCF after 15.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 17.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -210.050769193464 ------------------------- -------------------- ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) done ( 5.1 sec) XC gradient ... done ( 0.5 sec) NL correlation gradient ... done ( 0.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000063596 -0.030153450 0.011715028 2 C : -0.001833154 0.000891717 0.005791414 3 C : 0.001788398 0.000699913 0.005976426 4 C : 0.000440824 -0.000178680 -0.001582471 5 C : -0.000465399 -0.000046336 -0.001448799 6 H : -0.000091556 0.028809380 -0.019355567 7 H : 0.000062529 -0.000238337 -0.001116651 8 H : -0.000035566 -0.000268742 -0.001083324 9 H : 0.000037335 0.000101692 0.000703832 10 H : 0.000032994 0.000382844 0.000400112 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000371788 0.0000013987 0.0000035217 Norm of the Cartesian gradient ... 0.0483386289 RMS gradient ... 0.0088253858 MAX gradient ... 0.0301534503 ------- TIMINGS ------- Total SCF gradient time .... 6.185 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.026 sec ( 0.4%) RI-J Coulomb gradient .... 0.165 sec ( 2.7%) COSX gradient .... 5.072 sec ( 82.0%) XC gradient .... 0.500 sec ( 8.1%) NL correlation gradient .... 0.421 sec ( 6.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.2 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (12-process run) ---------------------------------------------------------------------------- Number of atoms ... 10 Central differences ... NOT used Translation invariance ... used Number of displacements ... 30 - 3 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >geom+sp.lastscf Integral program output ... >geom+sp.lastint Gradient program output ... >geom+sp.lastgrad Dipole moment program output ... >geom+sp.lastmom List of participating nodes ... geom+sp.hostnames << Calculating gradient on displaced geometry 1 (of 28) >> << Calculating gradient on displaced geometry 4 (of 28) >> << Calculating gradient on displaced geometry 3 (of 28) >> << Calculating gradient on displaced geometry 6 (of 28) >> << Calculating gradient on displaced geometry 7 (of 28) >> << Calculating gradient on displaced geometry 5 (of 28) >> << Calculating gradient on displaced geometry 8 (of 28) >> << Calculating gradient on displaced geometry 2 (of 28) >> << Calculating gradient on displaced geometry 11 (of 28) >> << Calculating gradient on displaced geometry 9 (of 28) >> << Calculating gradient on displaced geometry 10 (of 28) >> << Calculating gradient on displaced geometry 12 (of 28) >> << Calculating gradient on displaced geometry 13 (of 28) >> << Calculating gradient on displaced geometry 14 (of 28) >> << Calculating gradient on displaced geometry 15 (of 28) >> << Calculating gradient on displaced geometry 16 (of 28) >> << Calculating gradient on displaced geometry 17 (of 28) >> << Calculating gradient on displaced geometry 18 (of 28) >> << Calculating gradient on displaced geometry 19 (of 28) >> << Calculating gradient on displaced geometry 20 (of 28) >> << Calculating gradient on displaced geometry 21 (of 28) >> << Calculating gradient on displaced geometry 22 (of 28) >> << Calculating gradient on displaced geometry 23 (of 28) >> << Calculating gradient on displaced geometry 24 (of 28) >> << Calculating gradient on displaced geometry 25 (of 28) >> << Calculating gradient on displaced geometry 26 (of 28) >> << Calculating gradient on displaced geometry 27 (of 28) >> << Calculating gradient on displaced geometry 28 (of 28) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -229.76 cm**-1 ***imaginary mode*** 7: 372.22 cm**-1 8: 410.75 cm**-1 9: 519.62 cm**-1 10: 670.74 cm**-1 11: 756.80 cm**-1 12: 796.15 cm**-1 13: 805.43 cm**-1 14: 866.64 cm**-1 15: 951.60 cm**-1 16: 1023.99 cm**-1 17: 1059.83 cm**-1 18: 1094.59 cm**-1 19: 1130.35 cm**-1 20: 1237.06 cm**-1 21: 1287.47 cm**-1 22: 1338.43 cm**-1 23: 1394.36 cm**-1 24: 1648.57 cm**-1 25: 3182.13 cm**-1 26: 3195.82 cm**-1 27: 3232.19 cm**-1 28: 3270.01 cm**-1 29: 3958.67 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.000560 -0.001545 0.019664 0.003914 0.002437 0.001095 1 -0.074205 -0.092269 -0.012863 0.001590 -0.051030 -0.036430 2 0.105589 -0.117439 -0.012714 0.004132 -0.099253 -0.091477 3 -0.005384 0.051847 -0.032493 0.087660 -0.003327 -0.007200 4 0.006529 0.028929 -0.041157 0.107154 0.011505 0.009884 5 -0.133609 0.005407 -0.000173 -0.223960 0.082185 0.118067 6 0.003465 -0.039911 -0.050014 0.091714 0.000211 0.013833 7 0.009366 0.014425 0.046619 -0.104469 0.007838 0.006876 8 -0.137850 0.010268 -0.002611 0.210831 0.065251 0.133959 9 -0.001109 -0.005403 0.012373 -0.059379 0.001769 0.000595 10 0.011916 0.013786 0.039803 -0.051672 0.002626 -0.005421 11 0.055351 -0.019984 0.125439 0.211985 0.049368 -0.085297 12 0.001747 -0.000121 0.013750 -0.061542 -0.004810 -0.005421 13 0.009514 0.024601 -0.031764 0.047081 0.000102 -0.011995 14 0.057384 0.009551 -0.132610 -0.189123 0.046216 -0.109905 15 0.000577 -0.010654 0.064699 -0.317559 0.014198 -0.018991 16 0.469503 0.353366 0.036369 0.001433 0.215026 0.242312 17 0.709339 0.385045 0.045074 0.006495 0.203009 0.218663 18 0.038137 -0.136078 0.105990 -0.083467 0.076288 0.097099 19 0.039608 -0.040827 0.053785 0.066923 0.168641 0.097971 20 -0.292737 0.655355 -0.523484 0.366572 -0.338363 -0.317361 21 -0.036567 0.099844 0.140850 -0.078755 -0.049195 -0.106332 22 0.040889 -0.024623 -0.070327 -0.050495 0.150974 0.101667 23 -0.284505 0.483484 0.709203 -0.399891 -0.246034 -0.361059 24 0.003953 -0.019719 0.031381 -0.129697 -0.014338 0.010770 25 0.020564 0.003539 0.059779 -0.099312 -0.040748 0.033842 26 0.137473 -0.007346 0.275755 0.310393 -0.589622 0.499653 27 0.001380 0.011686 0.055689 -0.141405 0.012537 -0.019293 28 0.015833 0.016691 -0.061748 0.082071 -0.047781 0.038252 29 0.154501 0.052908 -0.211259 -0.456977 -0.545536 0.554151 12 13 14 15 16 17 0 -0.224347 0.034265 -0.061952 0.007204 0.004509 0.005156 1 0.055167 0.229041 -0.002367 -0.001490 0.224227 -0.041744 2 -0.021426 -0.058634 0.003951 0.005932 -0.016656 0.029556 3 -0.156510 -0.223429 0.085471 -0.004683 0.174318 0.002696 4 -0.223051 0.050290 0.092521 -0.014127 0.000997 0.108998 5 -0.058806 0.015526 0.067398 -0.011297 -0.002262 -0.020370 6 -0.034937 0.257650 0.072302 -0.004028 -0.184617 -0.011706 7 0.231145 -0.025497 -0.091470 0.003730 -0.003729 0.104207 8 0.068851 -0.013955 -0.070767 -0.000179 -0.000633 -0.020476 9 0.237059 -0.053604 -0.023376 -0.002031 -0.004345 0.022700 10 -0.288597 -0.122753 -0.126789 0.032518 -0.102275 -0.111944 11 0.060970 0.006951 -0.014600 0.116801 0.010932 0.001651 12 0.242013 -0.025435 -0.023109 -0.000957 0.008815 -0.021136 13 0.203297 -0.198613 0.130152 -0.017238 -0.100482 -0.108878 14 -0.050811 0.017873 0.008536 -0.111073 0.002123 -0.007580 15 0.071609 -0.011991 -0.160619 0.026584 0.017763 0.030392 16 0.158295 0.538008 -0.010278 -0.023158 0.371261 -0.157465 17 0.088177 0.279315 -0.009369 -0.022960 0.143779 -0.102995 18 -0.319610 -0.184158 0.123450 -0.014264 0.247394 -0.208508 19 -0.021961 -0.137771 0.342022 -0.046434 -0.147187 0.614505 20 0.198200 0.098527 -0.328187 0.056309 -0.017674 0.067393 21 -0.210117 0.291225 0.113497 -0.014764 -0.262713 0.189657 22 -0.038606 -0.161283 -0.357452 -0.009975 -0.143191 0.594370 23 -0.151982 0.215485 0.337524 -0.019251 -0.033962 0.060591 24 0.174322 0.262779 -0.265721 0.033740 -0.351096 -0.070333 25 -0.343355 0.110630 -0.321283 0.019552 -0.380012 -0.193156 26 0.003878 -0.074188 -0.118845 -0.707456 -0.020566 0.023337 27 -0.025958 -0.299962 -0.275806 0.008009 0.355439 0.075855 28 0.398994 0.001563 0.327301 0.022527 -0.368152 -0.187434 29 -0.081287 -0.018879 0.176369 0.679425 0.038805 0.098326 18 19 20 21 22 23 0 -0.159664 -0.004922 -0.162286 0.059410 -0.050561 -0.002464 1 0.002228 -0.012857 0.000415 0.003165 0.007690 -0.115434 2 0.000417 -0.004193 -0.000275 -0.000155 0.000739 -0.009037 3 0.124471 -0.097842 0.108731 0.026299 0.022741 -0.034127 4 -0.072195 -0.029141 -0.059261 -0.086425 0.026346 0.197544 5 0.017216 0.003840 -0.034979 0.006489 0.002696 0.000704 6 0.108858 0.103596 0.106140 0.023120 0.024559 0.037816 7 0.083061 -0.022294 0.060116 0.080921 -0.053279 0.195690 8 -0.019806 0.003340 0.034967 -0.006433 -0.001857 0.000136 9 -0.010706 -0.051268 -0.038223 -0.037922 -0.052974 -0.026730 10 0.041382 0.060383 0.078758 -0.007218 -0.111915 -0.074447 11 -0.000183 -0.004657 -0.007723 -0.008798 0.004934 0.014142 12 -0.015458 0.055398 -0.036030 -0.042916 -0.069022 0.014426 13 -0.057986 0.061807 -0.079430 0.007463 0.124450 -0.053374 14 0.003100 -0.006654 0.008060 0.009405 -0.009265 0.013130 15 -0.752103 -0.031503 0.847312 -0.438274 0.268452 0.012771 16 -0.001582 0.001206 0.004172 0.001623 0.010314 -0.195136 17 -0.001441 0.015453 0.001642 0.001377 0.006429 -0.083792 18 0.238668 -0.120703 -0.037465 -0.215665 0.107024 0.284117 19 -0.317570 -0.001322 0.298486 0.526875 -0.108786 -0.569918 20 -0.052000 0.019902 0.026229 0.040181 -0.057152 -0.060649 21 0.238486 0.124221 -0.037690 -0.211454 0.135523 -0.272283 22 0.363282 0.003149 -0.302108 -0.510712 0.170509 -0.566913 23 0.060304 0.010650 -0.026753 -0.038593 0.061358 -0.055271 24 0.022281 -0.605579 -0.102399 0.206612 0.531884 -0.012045 25 0.065541 -0.345464 0.038483 0.182746 0.328047 -0.077325 26 -0.015292 0.020601 0.018715 -0.019280 -0.018068 -0.009090 27 0.002820 0.584184 -0.090224 0.207617 0.549758 0.124331 28 -0.072249 -0.322015 -0.046977 -0.181843 -0.335373 -0.149225 29 -0.001264 0.040891 -0.019869 0.010561 0.038758 -0.000597 24 25 26 27 28 29 0 -0.000272 -0.001301 -0.000938 0.000301 -0.000334 -0.000205 1 -0.004439 -0.000200 0.000191 0.000627 -0.000009 0.054706 2 0.008952 -0.000333 0.000335 -0.000275 0.000428 -0.046846 3 0.062719 -0.003407 0.076457 -0.002053 0.009765 0.000058 4 0.008929 -0.001259 0.029360 -0.000151 0.006331 -0.000549 5 0.000406 -0.000968 0.022795 -0.000006 0.002110 -0.000166 6 -0.059781 0.077668 0.002744 0.006303 -0.007426 -0.000126 7 0.005503 -0.029595 -0.000858 -0.002943 0.004688 -0.000797 8 0.000990 -0.022593 -0.000897 -0.002793 0.001970 -0.000395 9 -0.494486 0.000062 -0.005214 0.039674 0.040880 0.000013 10 -0.065963 0.001567 0.002217 -0.051165 -0.046227 -0.000501 11 0.000556 -0.000415 0.000743 0.002594 0.002675 -0.000354 12 0.484249 -0.008504 0.005316 0.031515 -0.045621 -0.000137 13 -0.049272 -0.007419 0.006176 0.043537 -0.051794 -0.001148 14 -0.000641 -0.000484 -0.000137 -0.002747 0.003342 -0.000467 15 0.007073 0.005027 0.005661 -0.000674 0.000571 0.001767 16 -0.043165 0.001788 -0.001694 -0.005447 0.006837 -0.742042 17 -0.043473 -0.001079 0.001007 0.004514 -0.006388 0.666330 18 0.009750 0.028351 -0.883966 0.020355 -0.101162 -0.000680 19 0.202224 0.011801 -0.332027 0.003853 -0.041550 0.003178 20 -0.023532 0.008417 -0.293566 0.003213 -0.032075 -0.000047 21 -0.004052 -0.883644 -0.040736 -0.081545 0.078483 0.000707 22 0.206906 0.328297 0.015060 0.032652 -0.032956 0.002535 23 -0.021444 0.291825 0.014827 0.030575 -0.026318 -0.000659 24 0.107423 0.004905 0.040243 -0.456058 -0.392614 -0.000311 25 0.479447 -0.007778 -0.044359 0.601533 0.510457 -0.000161 26 -0.022815 0.001743 0.001306 -0.029522 -0.026390 -0.001061 27 -0.029436 0.079162 -0.053116 -0.385188 0.447963 0.003654 28 0.417411 0.106055 -0.079246 -0.513536 0.594022 0.011999 29 -0.028748 -0.004810 0.003620 0.030204 -0.035096 0.002882 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 372.22 0.017524 88.56 0.014692 (-0.011107 0.065015 0.101693) 8: 410.75 0.005447 27.53 0.004138 ( 0.061852 0.004616 0.017063) 9: 519.62 0.010587 53.50 0.006358 (-0.079586 0.000268 -0.004898) 10: 670.74 0.015812 79.91 0.007357 ( 0.003621 0.064841 -0.056028) 11: 756.80 0.010486 52.99 0.004324 (-0.002895 0.055074 0.035807) 12: 796.15 0.000194 0.98 0.000076 (-0.005928 0.006297 0.001152) 13: 805.43 0.001272 6.43 0.000493 ( 0.001127 0.018412 0.012348) 14: 866.64 0.000026 0.13 0.000009 (-0.002453 -0.000636 0.001729) 15: 951.60 0.000411 2.08 0.000135 (-0.010798 -0.003420 -0.002547) 16: 1023.99 0.001046 5.29 0.000319 (-0.000087 -0.017806 0.001350) 17: 1059.83 0.000287 1.45 0.000084 (-0.000842 0.005916 0.006983) 18: 1094.59 0.002052 10.37 0.000585 ( 0.024188 -0.000019 -0.000024) 19: 1130.35 0.000124 0.63 0.000034 ( 0.001850 -0.005320 0.001623) 20: 1237.06 0.007380 37.30 0.001862 ( 0.043146 0.000143 0.000362) 21: 1287.47 0.000170 0.86 0.000041 (-0.006342 -0.000808 -0.000519) 22: 1338.43 0.003020 15.26 0.000704 ( 0.026489 -0.001570 0.000016) 23: 1394.36 0.000313 1.58 0.000070 ( 0.001994 0.007997 0.001424) 24: 1648.57 0.000137 0.69 0.000026 ( 0.000550 -0.003336 0.003813) 25: 3182.13 0.003539 17.89 0.000347 ( 0.018012 -0.004599 -0.001223) 26: 3195.82 0.003922 19.82 0.000383 ( 0.019003 0.004548 0.001060) 27: 3232.19 0.000031 0.16 0.000003 ( 0.000892 -0.001336 0.000645) 28: 3270.01 0.000487 2.46 0.000046 ( 0.002026 -0.006508 -0.000182) 29: 3958.67 0.006577 33.23 0.000518 (-0.000029 -0.016410 0.015784) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 7 The total number of vibrations considered is 23 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 67.09 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 372.22 E(vib) ... 0.21 freq. 410.75 E(vib) ... 0.19 freq. 519.62 E(vib) ... 0.13 freq. 670.74 E(vib) ... 0.08 freq. 756.80 E(vib) ... 0.06 freq. 796.15 E(vib) ... 0.05 freq. 805.43 E(vib) ... 0.05 freq. 866.64 E(vib) ... 0.04 freq. 951.60 E(vib) ... 0.03 freq. 1023.99 E(vib) ... 0.02 freq. 1059.83 E(vib) ... 0.02 freq. 1094.59 E(vib) ... 0.02 freq. 1130.35 E(vib) ... 0.01 freq. 1237.06 E(vib) ... 0.01 freq. 1287.47 E(vib) ... 0.01 freq. 1338.43 E(vib) ... 0.01 freq. 1394.36 E(vib) ... 0.00 freq. 1648.57 E(vib) ... 0.00 freq. 3182.13 E(vib) ... 0.00 freq. 3195.82 E(vib) ... 0.00 freq. 3232.19 E(vib) ... 0.00 freq. 3270.01 E(vib) ... 0.00 freq. 3958.67 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -210.05076998 Eh Zero point energy ... 0.07792114 Eh 48.90 kcal/mol Thermal vibrational correction ... 0.00148170 Eh 0.93 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -209.96853459 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00431425 Eh 2.71 kcal/mol Non-thermal (ZPE) correction 0.07792114 Eh 48.90 kcal/mol ----------------------------------------------------------------------- Total correction 0.08223539 Eh 51.60 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -209.96853459 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -209.96759038 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.305069 0.269646 0.144874 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.00203158 Eh 1.27 kcal/mol Rotational entropy ... 0.01160206 Eh 7.28 kcal/mol Translational entropy ... 0.01830598 Eh 11.49 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03297690 Eh 20.69 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01160206 Eh 7.28 kcal/mol| | sn= 2 | S(rot)= 0.01094760 Eh 6.87 kcal/mol| | sn= 3 | S(rot)= 0.01056477 Eh 6.63 kcal/mol| | sn= 4 | S(rot)= 0.01029314 Eh 6.46 kcal/mol| | sn= 5 | S(rot)= 0.01008246 Eh 6.33 kcal/mol| | sn= 6 | S(rot)= 0.00991031 Eh 6.22 kcal/mol| | sn= 7 | S(rot)= 0.00976476 Eh 6.13 kcal/mol| | sn= 8 | S(rot)= 0.00963869 Eh 6.05 kcal/mol| | sn= 9 | S(rot)= 0.00952748 Eh 5.98 kcal/mol| | sn=10 | S(rot)= 0.00942800 Eh 5.92 kcal/mol| | sn=11 | S(rot)= 0.00933801 Eh 5.86 kcal/mol| | sn=12 | S(rot)= 0.00925585 Eh 5.81 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00714986 Eh 4.49 kcal/mol| | Cinfv | S(rot)= 0.00780432 Eh 4.90 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -209.96759038 Eh Total entropy correction ... -0.03297690 Eh -20.69 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -210.00056728 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.05020270 Eh 31.50 kcal/mol Actual Hessian File stored as geom+sp.004.hess ------------------------------------------------------------------------------ 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 .... 10 Number of internal coordinates .... 45 Current Energy .... -210.050769981 Eh Current gradient norm .... 0.048339134 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: geom+sp.hess The file is opened as a .hess file done done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.774121111 Lowest eigenvalues of augmented Hessian: -0.004618275 -0.001940154 0.005107619 0.008229815 0.015765338 Length of the computed step .... 0.817749979 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.003906 iter: 5 x= -0.005027 g= 378.756446 f(x)= 0.001428 The output lambda is .... -0.005027 (8 iterations) The final length of the internal step .... 0.660017709 Converting the step to Cartesian space: Initial RMS(Int)= 0.0983896309 Transforming coordinates: Iter 0: RMS(Cart)= 0.1015210077 RMS(Int)= 0.9370659962 Iter 5: RMS(Cart)= 0.0000560273 RMS(Int)= 0.0000602223 Iter 10: RMS(Cart)= 0.0000000925 RMS(Int)= 0.0000000947 done Storing new coordinates .... done The predicted energy change is .... 0.109863776 Previously predicted energy change .... -0.013955704 Actually observed energy change .... -0.009560893 Ratio of predicted to observed change .... 0.685088516 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0095608925 0.0000002000 NO RMS gradient 0.0052262723 0.0000080000 NO MAX gradient 0.0342691856 0.0000300000 NO RMS step 0.0983896309 0.0001000000 NO MAX step 0.3000000000 0.0002000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0269 Max(Angles) 7.02 Max(Dihed) 17.19 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4415 0.001669 -0.0173 1.4242 2. B(C 2,N 0) 1.4415 0.001741 -0.0174 1.4242 3. B(C 3,C 1) 1.4709 0.000247 0.0029 1.4738 4. B(C 4,C 3) 1.3390 0.000128 -0.0010 1.3380 5. B(C 4,C 2) 1.4716 0.000518 0.0039 1.4755 6. B(H 5,N 0) 0.9778 -0.034269 0.0269 1.0048 7. B(H 6,C 1) 1.0861 0.000375 -0.0008 1.0853 8. B(H 7,C 2) 1.0862 0.000396 -0.0009 1.0852 9. B(H 8,C 3) 1.0818 0.000031 -0.0004 1.0814 10. B(H 9,C 4) 1.0822 0.000308 -0.0009 1.0813 11. A(C 1,N 0,C 2) 104.71 -0.000226 1.61 106.32 12. A(C 2,N 0,H 5) 112.06 -0.002048 6.98 119.05 13. A(C 1,N 0,H 5) 112.04 -0.002099 7.02 119.06 14. A(N 0,C 1,H 6) 118.48 -0.000398 0.52 118.99 15. A(N 0,C 1,C 3) 107.96 -0.000550 -1.36 106.59 16. A(C 3,C 1,H 6) 124.87 0.000354 0.05 124.92 17. A(N 0,C 2,C 4) 107.94 -0.000580 -1.43 106.52 18. A(C 4,C 2,H 7) 124.90 0.000397 0.03 124.93 19. A(N 0,C 2,H 7) 118.47 -0.000440 0.59 119.06 20. A(C 4,C 3,H 8) 127.11 -0.000313 0.19 127.30 21. A(C 1,C 3,H 8) 124.13 -0.000178 -0.06 124.07 22. A(C 1,C 3,C 4) 108.74 0.000469 -0.08 108.66 23. A(C 3,C 4,H 9) 127.08 -0.000340 0.26 127.34 24. A(C 2,C 4,H 9) 124.22 0.000048 -0.14 124.08 25. A(C 2,C 4,C 3) 108.68 0.000272 -0.08 108.61 26. D(H 6,C 1,N 0,H 5) -75.50 -0.002575 16.79 -58.71 27. D(C 3,C 1,N 0,C 2) 13.55 0.002048 4.65 18.20 28. D(C 3,C 1,N 0,H 5) 135.24 -0.001757 17.19 152.43 29. D(H 6,C 1,N 0,C 2) 162.81 0.001230 3.36 166.17 30. D(C 4,C 2,N 0,H 5) -135.29 0.001752 -17.19 -152.48 31. D(H 7,C 2,N 0,C 1) -162.91 -0.001238 -3.37 -166.28 32. D(C 4,C 2,N 0,C 1) -13.62 -0.002087 -4.70 -18.31 33. D(H 7,C 2,N 0,H 5) 75.42 0.002601 -16.83 58.58 34. D(H 8,C 3,C 1,H 6) 26.27 0.000695 -3.12 23.14 35. D(H 8,C 3,C 1,N 0) 173.06 -0.000508 -4.38 168.68 36. D(C 4,C 3,C 1,H 6) -155.41 -0.000092 -1.46 -156.87 37. D(C 4,C 3,C 1,N 0) -8.62 -0.001295 -2.71 -11.33 38. D(H 9,C 4,C 2,N 0) -172.69 0.000622 4.52 -168.16 39. D(C 3,C 4,C 2,H 7) 155.62 0.000138 1.62 157.24 40. D(C 3,C 4,C 2,N 0) 8.81 0.001410 2.88 11.69 41. D(H 9,C 4,C 3,H 8) -0.31 -0.000079 -0.07 -0.38 42. D(H 9,C 4,C 3,C 1) -178.57 0.000735 -1.80 -180.37 43. D(C 2,C 4,C 3,H 8) 178.15 -0.000887 1.62 179.77 44. D(C 2,C 4,C 3,C 1) -0.11 -0.000074 -0.11 -0.22 45. D(H 9,C 4,C 2,H 7) -25.87 -0.000650 3.26 -22.61 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.263 %) Internal coordinates : 0.000 s ( 0.131 %) B/P matrices and projection : 0.000 s ( 2.103 %) Hessian update/contruction : 0.012 s (83.934 %) Making the step : 0.001 s ( 3.619 %) Converting the step to Cartesian: 0.000 s ( 0.477 %) Storing new data : 0.001 s ( 3.778 %) Checking convergence : 0.000 s ( 0.304 %) Final printing : 0.001 s ( 5.383 %) Total time : 0.014 s Time for energy+gradient : 25.233 s Time for complete geometry iter : 478.276 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 10 Number of basis functions ... 205 Number of shells ... 85 Maximum angular momentum ... 3 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 ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 300 # of shells in Aux-J ... 100 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 = 85 => 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 ... 3655 Shell pairs after pre-screening ... 3588 Total number of primitive shell pairs ... 9995 Primitive shell pairs kept ... 8222 la=0 lb=0: 988 shell pairs la=1 lb=0: 1105 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 450 shell pairs la=2 lb=1: 250 shell pairs la=2 lb=2: 55 shell pairs la=3 lb=0: 225 shell pairs la=3 lb=1: 125 shell pairs la=3 lb=2: 50 shell pairs la=3 lb=3: 15 shell pairs Checking whether 4 symmetric matrices of dimension 205 fit in memory :Max Core in MB = 8000.00 MB in use = 8.42 MB left = 7991.58 MB needed = 0.64 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 157.373691930485 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.105e-06 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.010 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 47851 Total number of batches ... 753 Average number of points per batch ... 63 Average number of grid points per atom ... 4785 ------------------ NL GRID GENERATION ------------------ General Integration Accuracy IntAcc ... 4.004 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 15720 Total number of batches ... 250 Average number of points per batch ... 62 Average number of grid points per atom ... 1572 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on 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 ... 6147 Total number of batches ... 52 Average number of points per batch ... 118 Average number of grid points per atom ... 615 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on 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 ... 14718 Total number of batches ... 122 Average number of points per batch ... 120 Average number of grid points per atom ... 1472 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on 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 ... 31747 Total number of batches ... 253 Average number of points per batch ... 125 Average number of grid points per atom ... 3175 UseSFitting ... on Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 17.1 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.8 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -210.0406655133786842 0.00e+00 5.63e-04 5.06e-03 3.99e-02 0.700 1.4 2 -210.0431957028374654 -2.53e-03 5.57e-04 4.53e-03 3.14e-02 0.700 1.0 ***Turning on AO-DIIS*** 3 -210.0452751802249338 -2.08e-03 5.51e-04 4.59e-03 2.41e-02 0.700 0.8 4 -210.0469155476660887 -1.64e-03 1.57e-03 1.30e-02 1.75e-02 0.000 0.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -210.0517142841671046 -4.80e-03 2.59e-04 1.79e-03 1.27e-03 0.9 *** Restarting incremental Fock matrix formation *** 6 -210.0517849156174748 -7.06e-05 3.04e-04 2.52e-03 1.26e-03 1.2 7 -210.0518132187036144 -2.83e-05 3.30e-04 3.30e-03 6.55e-04 1.1 8 -210.0518233493775995 -1.01e-05 5.30e-05 5.08e-04 1.56e-04 1.2 9 -210.0518240380190207 -6.89e-07 2.31e-05 2.28e-04 1.08e-04 1.1 10 -210.0518244046249947 -3.67e-07 1.62e-05 1.53e-04 5.32e-05 1.0 11 -210.0518244658709079 -6.12e-08 1.23e-05 1.31e-04 2.03e-05 1.0 12 -210.0518244830057029 -1.71e-08 3.77e-06 2.73e-05 1.03e-05 1.0 13 -210.0518244870886804 -4.08e-09 5.37e-06 5.18e-05 8.51e-06 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.338 sec) Old exchange energy : -9.545976409 Eh New exchange energy : -9.545984762 Eh Exchange energy change after final integration : -0.000008353 Eh Total energy after final integration : -210.051832843 Eh **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -210.05183284315251 Eh -5715.80096 eV Components: Nuclear Repulsion : 157.37369193048454 Eh 4282.35587 eV Electronic Energy : -367.56477408040354 Eh -10001.94599 eV One Electron Energy: -593.71814787404981 Eh -16155.89215 eV Two Electron Energy: 226.15337379364627 Eh 6153.94616 eV Virial components: Potential Energy : -419.30118541218627 Eh -11409.76532 eV Kinetic Energy : 209.24935256903376 Eh 5693.96436 eV Virial Ratio : 2.00383504304442 DFT components: N(Alpha) : 18.999989053123 electrons N(Beta) : 17.000005241025 electrons N(Total) : 35.999994294148 electrons E(X) : -19.547609865332 Eh E(C) : -1.458223567585 Eh NL Energy, E(C,NL) : 0.139257659946 Eh E(XC) : -20.866575772971 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.0830e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.1830e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.3722e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2741e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.5079e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.9399e-05 Tolerance : 1.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.006144 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.006144 Total SCF time: 0 days 0 hours 0 min 21 sec Finished LeanSCF after 21.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -210.051832843153 ------------------------- -------------------- ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.8 sec) done ( 13.3 sec) XC gradient ... done ( 0.5 sec) NL correlation gradient ... done ( 0.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000059336 -0.001146929 0.004226303 2 C : 0.001996623 0.000104051 0.001825091 3 C : -0.001773267 -0.000455690 0.002088791 4 C : 0.001398903 -0.000450325 -0.000403834 5 C : -0.001545863 0.000180673 -0.000437921 6 H : -0.000007747 0.001814681 -0.004652987 7 H : 0.000222196 0.000055209 -0.000702486 8 H : -0.000191331 0.000103505 -0.000585682 9 H : 0.000047328 -0.000044994 -0.000493984 10 H : -0.000087507 -0.000160180 -0.000863291 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000104759 -0.0000012619 0.0000028081 Norm of the Cartesian gradient ... 0.0081281929 RMS gradient ... 0.0014839982 MAX gradient ... 0.0046529866 ------- TIMINGS ------- Total SCF gradient time .... 15.312 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.251 sec ( 1.6%) RI-J Coulomb gradient .... 0.837 sec ( 5.5%) COSX gradient .... 13.294 sec ( 86.8%) XC gradient .... 0.497 sec ( 3.2%) NL correlation gradient .... 0.419 sec ( 2.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.2 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (12-process run) ---------------------------------------------------------------------------- Number of atoms ... 10 Central differences ... NOT used Translation invariance ... used Number of displacements ... 30 - 3 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >geom+sp.lastscf Integral program output ... >geom+sp.lastint Gradient program output ... >geom+sp.lastgrad Dipole moment program output ... >geom+sp.lastmom List of participating nodes ... geom+sp.hostnames << Calculating gradient on displaced geometry 5 (of 28) >> << Calculating gradient on displaced geometry 2 (of 28) >> << Calculating gradient on displaced geometry 10 (of 28) >> << Calculating gradient on displaced geometry 7 (of 28) >> << Calculating gradient on displaced geometry 4 (of 28) >> << Calculating gradient on displaced geometry 1 (of 28) >> << Calculating gradient on displaced geometry 9 (of 28) >> << Calculating gradient on displaced geometry 11 (of 28) >> << Calculating gradient on displaced geometry 12 (of 28) >> << Calculating gradient on displaced geometry 6 (of 28) >> << Calculating gradient on displaced geometry 3 (of 28) >> << Calculating gradient on displaced geometry 8 (of 28) >> << Calculating gradient on displaced geometry 13 (of 28) >> << Calculating gradient on displaced geometry 14 (of 28) >> << Calculating gradient on displaced geometry 15 (of 28) >> << Calculating gradient on displaced geometry 16 (of 28) >> << Calculating gradient on displaced geometry 17 (of 28) >> << Calculating gradient on displaced geometry 18 (of 28) >> << Calculating gradient on displaced geometry 19 (of 28) >> << Calculating gradient on displaced geometry 20 (of 28) >> << Calculating gradient on displaced geometry 21 (of 28) >> << Calculating gradient on displaced geometry 22 (of 28) >> << Calculating gradient on displaced geometry 23 (of 28) >> << Calculating gradient on displaced geometry 24 (of 28) >> << Calculating gradient on displaced geometry 25 (of 28) >> << Calculating gradient on displaced geometry 26 (of 28) >> << Calculating gradient on displaced geometry 27 (of 28) >> << Calculating gradient on displaced geometry 28 (of 28) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 120.27 cm**-1 7: 428.86 cm**-1 8: 466.85 cm**-1 9: 493.90 cm**-1 10: 668.48 cm**-1 11: 754.24 cm**-1 12: 795.78 cm**-1 13: 822.22 cm**-1 14: 866.09 cm**-1 15: 943.83 cm**-1 16: 1035.60 cm**-1 17: 1051.48 cm**-1 18: 1109.85 cm**-1 19: 1136.51 cm**-1 20: 1273.97 cm**-1 21: 1314.84 cm**-1 22: 1394.58 cm**-1 23: 1408.45 cm**-1 24: 1655.73 cm**-1 25: 3188.49 cm**-1 26: 3202.89 cm**-1 27: 3239.66 cm**-1 28: 3277.99 cm**-1 29: 3655.92 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.000494 -0.015499 -0.001132 0.017107 -0.005238 -0.000871 1 -0.008484 0.000035 0.105163 0.002217 0.040598 -0.026448 2 0.190491 0.000638 0.032454 0.006713 0.089550 -0.090123 3 -0.042475 0.037473 -0.050045 0.077827 -0.010308 0.023492 4 -0.012043 0.047690 -0.021452 0.113030 -0.007580 0.002770 5 -0.128946 -0.004807 0.083402 -0.232790 -0.065747 0.101181 6 0.036511 0.041739 0.048557 0.086119 0.014129 -0.020560 7 -0.002382 -0.047602 -0.018550 -0.109931 -0.005073 0.003829 8 -0.140508 0.002657 0.077085 0.217815 -0.039506 0.124226 9 0.003890 -0.016397 0.003390 -0.066409 -0.000342 0.004059 10 0.006514 -0.036921 -0.027719 -0.040039 -0.011512 -0.005251 11 0.049009 -0.127764 -0.028034 0.210826 -0.052625 -0.074680 12 0.000682 -0.016155 -0.000998 -0.067501 0.006880 -0.003613 13 0.001078 0.036049 -0.027961 0.036247 0.000039 -0.008195 14 0.051336 0.136721 -0.025390 -0.178402 -0.059380 -0.098400 15 0.006389 -0.057513 0.003422 -0.202816 -0.011749 -0.008295 16 0.058668 0.007746 -0.286886 0.000272 -0.165554 0.186561 17 0.312980 0.014817 -0.762336 0.003269 -0.336945 0.348561 18 0.084779 -0.105158 0.068487 -0.066465 -0.078342 0.107572 19 0.047439 -0.046404 0.009485 0.086643 -0.141385 0.081882 20 -0.640235 0.608502 -0.372961 0.339814 0.347531 -0.317970 21 -0.074868 -0.107549 -0.063582 -0.070549 0.048601 -0.125532 22 0.049151 0.054831 0.004435 -0.058985 -0.130370 0.096106 23 -0.589977 -0.654305 -0.352454 -0.430448 0.240854 -0.391475 24 0.012886 -0.032890 0.018954 -0.130455 0.007892 -0.027396 25 0.024513 -0.064130 -0.027127 -0.077306 0.067986 0.038315 26 0.133913 -0.266669 -0.126641 0.309601 0.572633 0.481323 27 -0.005742 -0.037512 -0.022315 -0.125328 -0.017055 0.025495 28 0.019530 0.056831 -0.021107 0.026829 0.092644 0.046248 29 0.151329 0.207674 -0.112311 -0.523422 0.520325 0.508381 12 13 14 15 16 17 0 -0.216966 0.010163 0.059949 -0.003367 0.007808 -0.003243 1 0.017065 0.222098 0.000485 0.001058 0.207328 0.010150 2 -0.013628 -0.070818 -0.000294 -0.004021 0.009317 -0.020961 3 -0.107070 -0.204888 -0.089201 -0.003482 0.145684 -0.028919 4 -0.211580 0.022684 -0.100932 0.003112 -0.019035 -0.111038 5 -0.063325 0.003058 -0.063035 0.008794 -0.023005 0.018716 6 -0.073604 0.217639 -0.083977 -0.007242 -0.162317 0.036555 7 0.214525 0.001673 0.098649 0.002711 -0.024936 -0.109840 8 0.066345 -0.006505 0.061009 -0.000336 -0.024194 0.021035 9 0.235162 -0.025990 0.031588 0.008277 -0.013488 -0.023307 10 -0.265995 -0.138717 0.128178 -0.032299 -0.059944 0.133192 11 0.080324 0.009722 0.022270 -0.115247 0.016311 -0.004519 12 0.234640 -0.000496 0.028526 0.007002 0.018688 0.020176 13 0.236428 -0.170597 -0.127586 0.024032 -0.054249 0.130206 14 -0.059064 0.014556 -0.014105 0.112002 0.012624 -0.000512 15 0.003732 -0.002184 0.190899 0.003181 0.024779 -0.011888 16 0.065293 0.505581 -0.005861 0.010673 0.261507 0.072443 17 0.075520 0.497204 -0.006818 0.018669 0.109463 0.111741 18 -0.275788 -0.166563 -0.115901 0.007798 0.254985 0.168723 19 0.023147 -0.154808 -0.341417 0.019958 -0.290905 -0.601637 20 0.204740 0.089968 0.343998 -0.051909 -0.005104 -0.051139 21 -0.254007 0.205217 -0.109397 -0.005998 -0.272883 -0.156383 22 -0.040567 -0.159223 0.353882 0.005550 -0.287683 -0.593543 23 -0.219981 0.136581 -0.340403 0.010088 -0.014025 -0.050130 24 0.107638 0.266266 0.281744 -0.009215 -0.363958 0.104043 25 -0.384360 0.081010 0.329510 0.047939 -0.342580 0.241306 26 -0.063509 -0.001508 0.054154 0.701652 -0.014708 -0.044925 27 -0.011816 -0.280300 0.266841 -0.003249 0.384795 -0.113116 28 0.416559 0.036649 -0.322717 -0.069691 -0.336694 0.233722 29 -0.096727 0.013610 -0.119993 -0.684753 0.012554 -0.087988 18 19 20 21 22 23 0 0.168818 0.015654 -0.054451 0.042582 -0.145230 -0.020700 1 -0.008637 0.022462 0.002045 0.008475 0.013608 -0.127238 2 -0.001736 0.011470 -0.000183 0.001339 0.001894 -0.016866 3 -0.142469 0.107021 0.087660 0.001071 0.053897 -0.036418 4 0.065471 0.032860 -0.117403 -0.010678 0.013675 0.200819 5 -0.000196 -0.008656 -0.016946 0.014828 -0.014780 0.004087 6 -0.100777 -0.121326 0.087683 -0.000352 0.045632 0.052457 7 -0.074969 0.019184 0.114719 -0.014875 -0.056234 0.192426 8 0.004636 -0.007594 0.016404 -0.014866 0.013793 0.006119 9 0.008790 0.049634 -0.047431 -0.049926 -0.023287 -0.031363 10 -0.036526 -0.062177 0.064669 -0.112988 -0.019390 -0.073226 11 0.000268 0.008264 -0.015061 0.007425 0.002134 0.015432 12 0.021235 -0.054635 -0.044671 -0.066005 -0.032557 0.011300 13 0.059979 -0.063127 -0.061986 0.121087 0.032716 -0.043833 14 -0.005465 0.009286 0.015469 -0.011384 -0.006046 0.011456 15 0.705980 0.074996 0.138803 -0.310637 0.881500 0.121050 16 -0.003916 0.003480 0.002025 0.006490 0.020440 -0.178819 17 0.004732 -0.039096 0.001923 0.005351 0.009700 -0.089728 18 -0.274444 0.129248 -0.215720 -0.021231 0.118591 0.294189 19 0.374501 0.008028 0.630478 0.101579 -0.104178 -0.578495 20 0.042215 -0.022490 0.056439 -0.031489 -0.034703 -0.075002 21 -0.226020 -0.181878 -0.208506 0.005441 0.176578 -0.246399 22 -0.374315 -0.098360 -0.626225 -0.037825 0.225148 -0.537882 23 -0.038239 -0.027227 -0.052283 0.039604 0.050395 -0.057830 24 -0.058970 0.576649 -0.000587 0.563360 0.165222 0.007993 25 -0.088831 0.323055 0.111841 0.350218 0.124812 -0.057362 26 -0.009636 -0.045960 -0.001178 -0.047704 -0.007230 -0.004570 27 0.048261 -0.586510 0.050791 0.544198 0.155658 0.158761 28 0.046311 0.324610 -0.146521 -0.330243 -0.106999 -0.170299 29 0.034063 -0.040102 -0.000759 0.063273 0.013885 0.019488 24 25 26 27 28 29 0 -0.000127 0.001584 -0.001300 0.000263 -0.000275 0.000261 1 0.005447 0.000543 0.000363 0.001464 -0.001209 -0.066017 2 -0.010557 0.000631 0.000575 -0.000307 0.000650 0.030269 3 -0.062197 0.006890 0.077320 0.000489 0.008279 -0.000759 4 -0.007269 0.002599 0.030002 0.001097 0.005716 0.000769 5 0.000175 0.001621 0.019657 0.000582 0.001256 0.000813 6 0.059667 -0.078681 0.005840 0.004332 -0.006037 0.000880 7 -0.005972 0.030141 -0.002065 -0.002581 0.004760 0.001094 8 -0.000058 0.019467 -0.001491 -0.002103 0.001529 0.000824 9 0.495219 -0.000352 -0.005537 0.041997 0.038799 -0.000138 10 0.063144 -0.001337 0.002642 -0.053635 -0.042530 0.000682 11 -0.004351 0.000542 0.000522 0.006186 0.005215 0.000056 12 -0.486159 0.007109 0.003458 0.029283 -0.048013 0.000843 13 0.050311 0.005624 0.003913 0.040630 -0.054332 0.002156 14 -0.002152 0.000321 -0.000297 -0.005115 0.007078 -0.000043 15 -0.004659 -0.005757 0.006920 -0.000363 0.000410 -0.002229 16 0.026151 -0.002091 -0.001900 -0.013343 0.021049 0.893496 17 0.051908 -0.001268 -0.001303 0.005750 -0.010194 -0.442240 18 -0.010647 -0.067983 -0.891167 -0.006735 -0.085765 0.002107 19 -0.199439 -0.026913 -0.340400 -0.006729 -0.035567 -0.003406 20 0.033810 -0.018606 -0.258962 -0.005036 -0.023076 -0.000221 21 0.007614 0.892051 -0.075179 -0.060758 0.065491 -0.002404 22 -0.200259 -0.337035 0.028546 0.026467 -0.030289 -0.002624 23 0.033059 -0.256390 0.023200 0.021445 -0.019559 0.000106 24 -0.095509 -0.001143 0.045093 -0.479775 -0.367694 0.001108 25 -0.476474 0.003086 -0.049846 0.623464 0.471401 -0.001235 26 0.050687 -0.001613 0.005161 -0.073078 -0.055489 0.000565 27 0.027155 -0.064261 -0.033743 -0.362808 0.474464 -0.012064 28 -0.419786 -0.085804 -0.052446 -0.477542 0.619537 -0.024875 29 0.053321 0.007556 0.004771 0.060546 -0.080359 0.001516 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 120.27 0.000713 3.60 0.001849 ( 0.011088 0.033279 -0.024875) 7: 428.86 0.005703 28.82 0.004150 (-0.064274 0.002724 -0.003403) 8: 466.85 0.028057 141.79 0.018754 ( 0.002337 -0.060244 -0.122962) 9: 493.90 0.012163 61.47 0.007685 (-0.087036 -0.001531 -0.010368) 10: 668.48 0.009952 50.29 0.004646 (-0.005525 -0.053585 0.041762) 11: 754.24 0.013034 65.87 0.005393 (-0.002867 0.055167 0.048383) 12: 795.78 0.000217 1.10 0.000085 (-0.008330 0.003970 -0.000329) 13: 822.22 0.003647 18.43 0.001384 ( 0.000682 0.023643 0.028719) 14: 866.09 0.000090 0.46 0.000033 ( 0.004897 -0.000774 -0.002830) 15: 943.83 0.000179 0.90 0.000059 ( 0.007683 0.000285 -0.000080) 16: 1035.60 0.002843 14.37 0.000857 (-0.000837 -0.029047 -0.003523) 17: 1051.48 0.000146 0.74 0.000043 ( 0.000685 -0.004086 -0.005105) 18: 1109.85 0.002778 14.04 0.000781 (-0.027871 0.001565 0.001412) 19: 1136.51 0.000227 1.15 0.000062 (-0.002965 -0.000381 -0.007311) 20: 1273.97 0.002183 11.03 0.000535 ( 0.023112 -0.000704 0.000008) 21: 1314.84 0.000001 0.00 0.000000 (-0.000093 -0.000239 0.000379) 22: 1394.58 0.009036 45.66 0.002022 ( 0.044953 -0.001068 -0.000047) 23: 1408.45 0.000720 3.64 0.000160 ( 0.006423 0.010493 0.002861) 24: 1655.73 0.000159 0.80 0.000030 (-0.000528 0.004366 -0.003247) 25: 3188.49 0.003282 16.58 0.000321 (-0.017230 0.004897 0.000580) 26: 3202.89 0.004262 21.54 0.000415 ( 0.019837 0.004612 0.000726) 27: 3239.66 0.000077 0.39 0.000007 ( 0.000364 -0.002652 -0.000465) 28: 3277.99 0.000311 1.57 0.000030 ( 0.001903 -0.004942 0.001257) 29: 3655.92 0.005891 29.77 0.000503 (-0.000051 0.019696 -0.010721) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 24 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 67.09 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 120.27 E(vib) ... 0.44 freq. 428.86 E(vib) ... 0.18 freq. 466.85 E(vib) ... 0.16 freq. 493.90 E(vib) ... 0.14 freq. 668.48 E(vib) ... 0.08 freq. 754.24 E(vib) ... 0.06 freq. 795.78 E(vib) ... 0.05 freq. 822.22 E(vib) ... 0.05 freq. 866.09 E(vib) ... 0.04 freq. 943.83 E(vib) ... 0.03 freq. 1035.60 E(vib) ... 0.02 freq. 1051.48 E(vib) ... 0.02 freq. 1109.85 E(vib) ... 0.02 freq. 1136.51 E(vib) ... 0.01 freq. 1273.97 E(vib) ... 0.01 freq. 1314.84 E(vib) ... 0.01 freq. 1394.58 E(vib) ... 0.00 freq. 1408.45 E(vib) ... 0.00 freq. 1655.73 E(vib) ... 0.00 freq. 3188.49 E(vib) ... 0.00 freq. 3202.89 E(vib) ... 0.00 freq. 3239.66 E(vib) ... 0.00 freq. 3277.99 E(vib) ... 0.00 freq. 3655.92 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -210.05183306 Eh Zero point energy ... 0.07815592 Eh 49.04 kcal/mol Thermal vibrational correction ... 0.00208320 Eh 1.31 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -209.96876140 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00491574 Eh 3.08 kcal/mol Non-thermal (ZPE) correction 0.07815592 Eh 49.04 kcal/mol ----------------------------------------------------------------------- Total correction 0.08307166 Eh 52.13 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -209.96876140 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -209.96781719 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.306662 0.271840 0.145593 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.00327154 Eh 2.05 kcal/mol Rotational entropy ... 0.01159343 Eh 7.27 kcal/mol Translational entropy ... 0.01830598 Eh 11.49 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03420824 Eh 21.47 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01159343 Eh 7.27 kcal/mol| | sn= 2 | S(rot)= 0.01093898 Eh 6.86 kcal/mol| | sn= 3 | S(rot)= 0.01055614 Eh 6.62 kcal/mol| | sn= 4 | S(rot)= 0.01028452 Eh 6.45 kcal/mol| | sn= 5 | S(rot)= 0.01007383 Eh 6.32 kcal/mol| | sn= 6 | S(rot)= 0.00990169 Eh 6.21 kcal/mol| | sn= 7 | S(rot)= 0.00975614 Eh 6.12 kcal/mol| | sn= 8 | S(rot)= 0.00963006 Eh 6.04 kcal/mol| | sn= 9 | S(rot)= 0.00951886 Eh 5.97 kcal/mol| | sn=10 | S(rot)= 0.00941938 Eh 5.91 kcal/mol| | sn=11 | S(rot)= 0.00932939 Eh 5.85 kcal/mol| | sn=12 | S(rot)= 0.00924723 Eh 5.80 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00714519 Eh 4.48 kcal/mol| | Cinfv | S(rot)= 0.00779964 Eh 4.89 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -209.96781719 Eh Total entropy correction ... -0.03420824 Eh -21.47 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -210.00202543 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.04980763 Eh 31.25 kcal/mol Actual Hessian File stored as geom+sp.005.hess ------------------------------------------------------------------------------ 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 .... 10 Number of internal coordinates .... 45 Current Energy .... -210.051833062 Eh Current gradient norm .... 0.008128474 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: geom+sp.hess The file is opened as a .hess file done done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.925561793 Lowest eigenvalues of augmented Hessian: -0.001479023 0.001385957 0.005490645 0.009468652 0.015216325 Length of the computed step .... 0.409045163 The final length of the internal step .... 0.409045163 Converting the step to Cartesian space: Initial RMS(Int)= 0.0609768527 Transforming coordinates: Iter 0: RMS(Cart)= 0.0689952789 RMS(Int)= 0.9355517318 Iter 5: RMS(Cart)= 0.0000025159 RMS(Int)= 0.0000026553 done Storing new coordinates .... done The predicted energy change is .... -0.000863245 Previously predicted energy change .... 0.109863776 Actually observed energy change .... -0.001063081 Ratio of predicted to observed change .... 0.009676360 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010630815 0.0000002000 NO RMS gradient 0.0009587238 0.0000080000 NO MAX gradient 0.0037450383 0.0000300000 NO RMS step 0.0609768527 0.0001000000 NO MAX step 0.2043345162 0.0002000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0061 Max(Angles) 2.62 Max(Dihed) 11.71 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4251 -0.001318 0.0056 1.4307 2. B(C 2,N 0) 1.4250 -0.001273 0.0056 1.4306 3. B(C 3,C 1) 1.4734 -0.000566 0.0003 1.4737 4. B(C 4,C 3) 1.3369 -0.002224 0.0021 1.3390 5. B(C 4,C 2) 1.4752 -0.000068 -0.0061 1.4691 6. B(H 5,N 0) 1.0048 -0.003745 0.0061 1.0109 7. B(H 6,C 1) 1.0853 -0.000021 -0.0002 1.0851 8. B(H 7,C 2) 1.0852 -0.000044 -0.0004 1.0848 9. B(H 8,C 3) 1.0814 -0.000018 0.0001 1.0815 10. B(H 9,C 4) 1.0813 -0.000092 0.0000 1.0813 11. A(C 1,N 0,C 2) 105.98 -0.000706 -0.24 105.74 12. A(C 2,N 0,H 5) 118.11 0.000849 -2.62 115.49 13. A(C 1,N 0,H 5) 118.10 0.000837 -2.59 115.51 14. A(N 0,C 1,H 6) 118.93 -0.000348 0.30 119.22 15. A(N 0,C 1,C 3) 106.77 0.000456 0.86 107.63 16. A(C 3,C 1,H 6) 124.94 -0.000813 0.50 125.44 17. A(N 0,C 2,C 4) 106.70 0.000253 1.12 107.82 18. A(C 4,C 2,H 7) 124.96 -0.000739 0.67 125.63 19. A(N 0,C 2,H 7) 118.99 -0.000270 0.38 119.37 20. A(C 4,C 3,H 8) 127.32 0.000009 -0.03 127.29 21. A(C 1,C 3,H 8) 124.09 0.000105 -0.01 124.08 22. A(C 1,C 3,C 4) 108.59 -0.000114 0.04 108.63 23. A(C 3,C 4,H 9) 127.36 0.000055 -0.11 127.25 24. A(C 2,C 4,H 9) 124.10 0.000128 -0.06 124.04 25. A(C 2,C 4,C 3) 108.54 -0.000184 0.17 108.71 26. D(H 6,C 1,N 0,H 5) -58.77 0.000696 -8.91 -67.68 27. D(C 3,C 1,N 0,C 2) 17.90 0.000714 -5.05 12.85 28. D(C 3,C 1,N 0,H 5) 153.01 0.002016 -11.59 141.42 29. D(H 6,C 1,N 0,C 2) 166.12 -0.000606 -2.37 163.75 30. D(C 4,C 2,N 0,H 5) -153.11 -0.002044 11.71 -141.41 31. D(H 7,C 2,N 0,C 1) -166.24 0.000630 1.66 -164.57 32. D(C 4,C 2,N 0,C 1) -18.01 -0.000749 5.18 -12.84 33. D(H 7,C 2,N 0,H 5) 58.66 -0.000665 8.19 66.86 34. D(H 8,C 3,C 1,H 6) 23.06 0.000310 0.75 23.80 35. D(H 8,C 3,C 1,N 0) 168.84 -0.000884 3.56 172.40 36. D(C 4,C 3,C 1,H 6) -156.90 0.000760 0.04 -156.86 37. D(C 4,C 3,C 1,N 0) -11.11 -0.000433 2.86 -8.26 38. D(H 9,C 4,C 2,N 0) -168.32 0.001042 -4.18 -172.50 39. D(C 3,C 4,C 2,H 7) 157.27 -0.000629 0.32 157.59 40. D(C 3,C 4,C 2,N 0) 11.47 0.000635 -3.36 8.10 41. D(H 9,C 4,C 3,H 8) -0.38 -0.000084 0.43 0.05 42. D(H 9,C 4,C 3,C 1) 179.57 -0.000554 1.17 180.73 43. D(C 2,C 4,C 3,H 8) 179.83 0.000340 -0.42 179.41 44. D(C 2,C 4,C 3,C 1) -0.22 -0.000129 0.32 0.10 45. D(H 9,C 4,C 2,H 7) -22.52 -0.000221 -0.50 -23.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.284 %) Internal coordinates : 0.000 s ( 0.138 %) B/P matrices and projection : 0.000 s ( 2.289 %) Hessian update/contruction : 0.012 s (85.369 %) Making the step : 0.000 s ( 2.054 %) Converting the step to Cartesian: 0.000 s ( 0.498 %) Storing new data : 0.001 s ( 3.679 %) Checking convergence : 0.000 s ( 0.277 %) Final printing : 0.001 s ( 5.393 %) Total time : 0.014 s Time for energy+gradient : 41.798 s Time for complete geometry iter : 501.805 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 10 Number of basis functions ... 205 Number of shells ... 85 Maximum angular momentum ... 3 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 ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 300 # of shells in Aux-J ... 100 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 = 85 => 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 ... 3655 Shell pairs after pre-screening ... 3590 Total number of primitive shell pairs ... 9995 Primitive shell pairs kept ... 8232 la=0 lb=0: 988 shell pairs la=1 lb=0: 1107 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 450 shell pairs la=2 lb=1: 250 shell pairs la=2 lb=2: 55 shell pairs la=3 lb=0: 225 shell pairs la=3 lb=1: 125 shell pairs la=3 lb=2: 50 shell pairs la=3 lb=3: 15 shell pairs Checking whether 4 symmetric matrices of dimension 205 fit in memory :Max Core in MB = 8000.00 MB in use = 8.42 MB left = 7991.58 MB needed = 0.64 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 157.134736043604 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.104e-06 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.010 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 47839 Total number of batches ... 751 Average number of points per batch ... 63 Average number of grid points per atom ... 4784 ------------------ NL GRID GENERATION ------------------ General Integration Accuracy IntAcc ... 4.004 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 15735 Total number of batches ... 251 Average number of points per batch ... 62 Average number of grid points per atom ... 1574 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on 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 ... 6139 Total number of batches ... 51 Average number of points per batch ... 120 Average number of grid points per atom ... 614 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on 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 ... 14717 Total number of batches ... 120 Average number of points per batch ... 122 Average number of grid points per atom ... 1472 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on 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 ... 31771 Total number of batches ... 253 Average number of points per batch ... 125 Average number of grid points per atom ... 3177 UseSFitting ... on Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 17.1 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.8 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -210.0473626660606499 0.00e+00 3.72e-04 2.77e-03 2.21e-02 0.700 1.4 2 -210.0485045927655108 -1.14e-03 3.62e-04 2.62e-03 1.74e-02 0.700 4.1 ***Turning on AO-DIIS*** 3 -210.0494607516958467 -9.56e-04 3.51e-04 2.69e-03 1.34e-02 0.700 0.8 4 -210.0502277178757993 -7.67e-04 9.72e-04 7.66e-03 9.77e-03 0.000 0.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -210.0525330646997304 -2.31e-03 1.76e-04 1.38e-03 7.68e-04 0.9 *** Restarting incremental Fock matrix formation *** 6 -210.0525844658821484 -5.14e-05 2.21e-04 2.11e-03 8.99e-04 1.2 7 -210.0526068040566088 -2.23e-05 3.46e-04 3.99e-03 5.43e-04 1.3 8 -210.0526187791925565 -1.20e-05 7.00e-05 8.37e-04 1.14e-04 1.1 9 -210.0526194861104443 -7.07e-07 4.70e-05 5.00e-04 1.29e-04 1.1 10 -210.0526200751250201 -5.89e-07 3.09e-05 3.09e-04 8.12e-05 1.1 11 -210.0526203364986202 -2.61e-07 1.75e-05 1.91e-04 4.91e-05 1.0 12 -210.0526204301445148 -9.36e-08 2.39e-05 2.60e-04 3.51e-05 5.8 13 -210.0526205002565803 -7.01e-08 1.04e-05 1.26e-04 1.74e-05 1.1 14 -210.0526205124681383 -1.22e-08 6.66e-06 1.04e-04 7.60e-06 1.0 15 -210.0526205120218037 4.46e-10 4.61e-06 6.78e-05 2.63e-06 1.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.333 sec) Old exchange energy : -9.545250195 Eh New exchange energy : -9.545251649 Eh Exchange energy change after final integration : -0.000001454 Eh Total energy after final integration : -210.052621968 Eh **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -210.05262196769692 Eh -5715.82243 eV Components: Nuclear Repulsion : 157.13473604360405 Eh 4275.85355 eV Electronic Energy : -367.32665664317426 Eh -9995.46649 eV One Electron Energy: -593.25854860072354 Eh -16143.38582 eV Two Electron Energy: 225.93189195754931 Eh 6147.91933 eV Virial components: Potential Energy : -419.28816732853613 Eh -11409.41108 eV Kinetic Energy : 209.23554536083918 Eh 5693.58865 eV Virial Ratio : 2.00390505640640 DFT components: N(Alpha) : 19.000012763954 electrons N(Beta) : 17.000010740922 electrons N(Total) : 36.000023504876 electrons E(X) : -19.544863802531 Eh E(C) : -1.458121786712 Eh NL Energy, E(C,NL) : 0.139300085744 Eh E(XC) : -20.863685503499 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.4633e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.7789e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.6052e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.6766e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.6334e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.9209e-06 Tolerance : 1.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.006233 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.006233 Total SCF time: 0 days 0 hours 0 min 29 sec Finished LeanSCF after 29.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -210.052621967697 ------------------------- -------------------- ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) done ( 5.2 sec) XC gradient ... done ( 0.5 sec) NL correlation gradient ... done ( 0.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000110549 -0.000051079 -0.001115682 2 C : 0.000193418 -0.000373124 0.001259924 3 C : -0.000446129 0.000379092 0.001055513 4 C : 0.000446623 -0.000076070 -0.000353964 5 C : -0.000014752 -0.000544535 -0.000273524 6 H : 0.000024717 0.000957031 -0.000295340 7 H : -0.000042544 -0.000037627 -0.000131075 8 H : 0.000042203 0.000025800 -0.000120586 9 H : -0.000056476 -0.000047087 -0.000071699 10 H : -0.000036513 -0.000232400 0.000046432 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000416024 -0.0000007474 -0.0000010417 Norm of the Cartesian gradient ... 0.0025083364 RMS gradient ... 0.0004579575 MAX gradient ... 0.0012599243 ------- TIMINGS ------- Total SCF gradient time .... 6.309 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.026 sec ( 0.4%) RI-J Coulomb gradient .... 0.163 sec ( 2.6%) COSX gradient .... 5.183 sec ( 82.2%) XC gradient .... 0.507 sec ( 8.0%) NL correlation gradient .... 0.428 sec ( 6.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.2 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (12-process run) ---------------------------------------------------------------------------- Number of atoms ... 10 Central differences ... NOT used Translation invariance ... used Number of displacements ... 30 - 3 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >geom+sp.lastscf Integral program output ... >geom+sp.lastint Gradient program output ... >geom+sp.lastgrad Dipole moment program output ... >geom+sp.lastmom List of participating nodes ... geom+sp.hostnames << Calculating gradient on displaced geometry 1 (of 28) >> << Calculating gradient on displaced geometry 7 (of 28) >> << Calculating gradient on displaced geometry 4 (of 28) >> << Calculating gradient on displaced geometry 6 (of 28) >> << Calculating gradient on displaced geometry 5 (of 28) >> << Calculating gradient on displaced geometry 3 (of 28) >> << Calculating gradient on displaced geometry 12 (of 28) >> << Calculating gradient on displaced geometry 10 (of 28) >> << Calculating gradient on displaced geometry 2 (of 28) >> << Calculating gradient on displaced geometry 8 (of 28) >> << Calculating gradient on displaced geometry 11 (of 28) >> << Calculating gradient on displaced geometry 9 (of 28) >> << Calculating gradient on displaced geometry 13 (of 28) >> << Calculating gradient on displaced geometry 14 (of 28) >> << Calculating gradient on displaced geometry 15 (of 28) >> << Calculating gradient on displaced geometry 16 (of 28) >> << Calculating gradient on displaced geometry 17 (of 28) >> << Calculating gradient on displaced geometry 18 (of 28) >> << Calculating gradient on displaced geometry 19 (of 28) >> << Calculating gradient on displaced geometry 20 (of 28) >> << Calculating gradient on displaced geometry 21 (of 28) >> << Calculating gradient on displaced geometry 22 (of 28) >> << Calculating gradient on displaced geometry 23 (of 28) >> << Calculating gradient on displaced geometry 24 (of 28) >> << Calculating gradient on displaced geometry 25 (of 28) >> << Calculating gradient on displaced geometry 26 (of 28) >> << Calculating gradient on displaced geometry 27 (of 28) >> << Calculating gradient on displaced geometry 28 (of 28) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 112.52 cm**-1 7: 373.51 cm**-1 8: 476.82 cm**-1 9: 519.75 cm**-1 10: 687.84 cm**-1 11: 760.85 cm**-1 12: 797.96 cm**-1 13: 842.26 cm**-1 14: 851.29 cm**-1 15: 944.38 cm**-1 16: 1032.99 cm**-1 17: 1060.45 cm**-1 18: 1115.13 cm**-1 19: 1132.85 cm**-1 20: 1272.67 cm**-1 21: 1314.91 cm**-1 22: 1394.08 cm**-1 23: 1402.91 cm**-1 24: 1649.90 cm**-1 25: 3193.85 cm**-1 26: 3204.42 cm**-1 27: 3238.34 cm**-1 28: 3280.78 cm**-1 29: 3557.43 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.000314 -0.017620 -0.000743 -0.005605 -0.003264 -0.010239 1 -0.011885 0.003615 0.095726 0.001762 0.075441 0.153248 2 0.188262 -0.002720 -0.000789 -0.002564 0.060500 0.095965 3 -0.025089 0.042661 -0.053696 -0.078624 -0.029832 -0.095812 4 -0.006212 0.051496 -0.021874 -0.094161 -0.010542 -0.026128 5 -0.144229 -0.020290 0.103541 0.249859 -0.009312 -0.113031 6 0.024355 0.047957 0.048359 -0.076097 0.029914 0.086540 7 -0.006721 -0.052261 -0.014038 0.092233 -0.008964 -0.001015 8 -0.144285 0.035923 0.101917 -0.246278 -0.012204 -0.104251 9 0.000625 -0.016722 0.004982 0.054391 -0.000194 0.003309 10 0.002600 -0.043098 -0.028678 0.041256 -0.025975 -0.060963 11 0.055591 -0.099057 -0.015472 -0.266310 -0.080497 0.069720 12 -0.000312 -0.019013 -0.000358 0.058014 0.005139 0.019600 13 0.003023 0.039852 -0.030189 -0.043112 -0.017746 -0.042605 14 0.054495 0.095821 -0.032910 0.268737 -0.074624 0.078966 15 0.001036 -0.074646 0.002244 0.230936 -0.002689 -0.001513 16 0.132319 -0.007733 -0.259904 0.009347 -0.154403 -0.191386 17 0.382411 -0.019226 -0.504635 0.006667 -0.265326 -0.396511 18 0.091456 -0.114595 0.116360 0.064837 -0.032819 -0.175312 19 0.045065 -0.038387 0.057767 -0.081839 -0.123026 -0.192643 20 -0.584079 0.607095 -0.568015 -0.271732 0.130391 0.372391 21 -0.090463 -0.125612 -0.100094 0.056241 0.029665 0.143816 22 0.043619 0.047809 0.047091 0.082821 -0.126219 -0.175986 23 -0.587166 -0.679847 -0.490422 0.254330 0.128997 0.321014 24 0.005991 -0.045247 0.021079 0.123100 0.026062 0.107732 25 0.014248 -0.071131 -0.024516 0.076889 0.043949 -0.015399 26 0.145527 -0.211201 -0.144176 -0.483951 0.637451 -0.369601 27 -0.007376 -0.049027 -0.020762 0.107004 -0.034762 -0.094940 28 0.017004 0.067014 -0.021274 -0.066623 0.064783 0.003427 29 0.153334 0.193259 -0.153471 0.458730 0.632527 -0.443430 12 13 14 15 16 17 0 0.221823 0.003234 0.061177 -0.011476 -0.010100 0.002421 1 0.020332 -0.090539 0.007236 -0.001251 -0.213609 -0.037725 2 0.023502 0.108156 -0.013785 -0.006611 0.014538 0.031190 3 0.103576 0.133948 -0.096150 0.012453 -0.155091 0.004561 4 0.238506 -0.039942 -0.094476 0.020972 -0.004715 0.102122 5 0.038699 -0.048044 -0.054103 0.010604 0.009987 -0.018236 6 0.114782 -0.161231 -0.060331 0.017069 0.175751 -0.011457 7 -0.246730 -0.007567 0.094834 -0.012596 0.001076 0.103614 8 -0.070928 -0.032117 0.070801 -0.000241 0.006204 -0.018088 9 -0.254809 0.016363 0.022959 -0.003189 0.006387 0.023571 10 0.250711 0.113707 0.123577 -0.036467 0.097899 -0.109076 11 -0.041811 -0.003509 -0.006727 -0.114816 -0.010690 -0.000480 12 -0.252671 0.003342 0.023565 -0.004119 -0.013200 -0.020757 13 -0.250993 0.099794 -0.141714 0.024711 0.093158 -0.109147 14 0.055166 0.013873 -0.001840 0.111786 -0.009341 -0.004841 15 -0.005156 0.018060 0.149371 -0.047228 -0.028216 0.005504 16 -0.086576 -0.612550 0.067829 0.026046 -0.341353 -0.162141 17 -0.123150 -0.618257 0.073809 0.031976 -0.161232 -0.149005 18 0.254736 0.099534 -0.112953 0.019445 -0.227223 -0.200021 19 -0.020137 -0.043242 -0.339996 0.063132 0.157815 0.598223 20 -0.124014 0.086543 0.303101 -0.062939 0.003170 0.060288 21 0.284229 -0.143078 -0.091611 0.019627 0.252578 0.193322 22 -0.030284 0.044293 0.344277 -0.027089 0.153690 0.611936 23 0.209510 -0.007486 -0.336474 0.021844 0.020542 0.053446 24 -0.117463 -0.165919 0.291245 -0.042549 0.363035 -0.063617 25 0.355321 -0.023105 0.349377 -0.009745 0.382667 -0.184766 26 -0.097887 -0.002171 0.218543 0.696797 -0.010592 0.033035 27 -0.053675 0.236773 0.224059 -0.054521 -0.384807 0.079811 28 -0.399500 -0.085184 -0.310187 0.005311 0.382223 -0.190237 29 0.033841 -0.129870 -0.164313 -0.683179 -0.008148 0.065052 18 19 20 21 22 23 0 -0.196136 -0.033352 -0.048210 -0.029520 -0.131181 -0.014889 1 0.011726 -0.018726 0.002716 -0.005591 0.008822 -0.122865 2 0.002316 -0.007499 0.000899 -0.000001 0.000838 -0.007936 3 0.175757 -0.087091 0.081686 -0.008531 0.041592 -0.035320 4 -0.067080 -0.039592 -0.113020 0.012144 0.020079 0.201227 5 0.008751 0.006455 -0.016112 -0.014265 -0.017770 -0.000701 6 0.102705 0.127297 0.079122 -0.010925 0.037814 0.047078 7 0.082462 -0.012439 0.108767 0.004469 -0.050149 0.199433 8 -0.012567 0.002127 0.015649 0.014145 0.017554 0.002907 9 -0.006645 -0.052509 -0.043278 0.052510 -0.019034 -0.027987 10 0.037918 0.069460 0.065446 0.107602 -0.019735 -0.071177 11 0.003436 -0.005578 -0.012910 -0.002653 0.000914 0.013097 12 -0.031825 0.053506 -0.038926 0.069298 -0.029470 0.014187 13 -0.077975 0.055601 -0.064034 -0.114427 0.030726 -0.056041 14 -0.000116 -0.004948 0.011612 0.004129 -0.002895 0.011694 15 -0.646300 -0.118017 0.178274 0.293879 0.909359 0.098726 16 0.004678 0.010697 0.002711 -0.004805 0.017168 -0.196832 17 -0.004179 0.039892 -0.000107 -0.006808 0.003824 -0.091318 18 0.313651 -0.085686 -0.222622 0.009956 0.107519 0.285516 19 -0.372919 -0.064889 0.639578 -0.093251 -0.107584 -0.569753 20 -0.051542 0.008897 0.055950 0.031695 -0.031916 -0.059814 21 0.226806 0.181607 -0.211284 -0.003518 0.147471 -0.260461 22 0.370344 0.094059 -0.619747 0.060667 0.188107 -0.556799 23 0.040988 0.019258 -0.054825 -0.036718 0.040641 -0.052992 24 0.116814 -0.584445 -0.025699 -0.555365 0.145801 -0.015082 25 0.128359 -0.319593 0.088890 -0.352453 0.106198 -0.075205 26 -0.020696 0.032574 -0.005679 0.026954 0.002827 -0.007671 27 -0.145165 0.579049 0.014640 -0.554354 0.144510 0.122521 28 0.000612 -0.330267 -0.115322 0.350909 -0.099148 -0.152349 29 0.009159 0.026757 0.013168 -0.031278 -0.000837 0.000401 24 25 26 27 28 29 0 0.000848 -0.001537 0.001285 -0.000253 0.000376 -0.000400 1 0.003984 -0.000548 -0.000389 -0.000945 0.000543 0.060068 2 -0.009853 -0.000417 -0.000280 0.000333 -0.000618 -0.040543 3 -0.064008 -0.007909 -0.076824 -0.000666 -0.009643 -0.000190 4 -0.010865 -0.003221 -0.029643 -0.001798 -0.005286 -0.000754 5 0.000177 -0.002165 -0.020771 -0.000547 -0.001990 -0.000355 6 0.059942 0.077327 -0.007473 -0.009502 0.011005 0.000040 7 -0.002221 -0.029270 0.002633 0.004562 -0.007024 -0.000980 8 -0.001699 -0.020043 0.001965 0.003237 -0.002519 -0.000324 9 0.495780 -0.000650 0.006143 -0.044277 -0.035733 0.000115 10 0.067365 0.003244 -0.003470 0.056696 0.038694 -0.000607 11 -0.001313 -0.000539 -0.000565 -0.004069 -0.002929 -0.000267 12 -0.483829 -0.011661 -0.003843 -0.025338 0.048455 -0.000559 13 0.046768 -0.011829 -0.004310 -0.036966 0.056929 -0.001800 14 0.001508 0.000114 0.000051 0.002908 -0.004557 -0.000176 15 -0.013397 0.005697 -0.007059 -0.000523 0.000364 0.004878 16 0.042346 0.004796 0.003561 0.007131 -0.012402 -0.811400 17 0.054643 -0.001384 -0.001255 -0.004835 0.009060 0.579629 18 -0.010877 0.081278 0.885946 0.009583 0.100811 0.000393 19 -0.199336 0.032333 0.336169 0.007565 0.041647 0.004866 20 0.018346 0.023900 0.270297 0.005906 0.028483 -0.000114 21 0.001564 -0.877458 0.093969 0.118334 -0.118199 0.000763 22 -0.206904 0.329267 -0.035390 -0.046887 0.049258 0.003928 23 0.022880 0.260729 -0.029665 -0.038240 0.034862 -0.000602 24 -0.108126 0.016355 -0.050702 0.500128 0.335001 -0.000445 25 -0.479767 -0.023063 0.058057 -0.654494 -0.433834 0.000359 26 0.031320 0.003129 -0.003598 0.045999 0.031691 -0.000808 27 0.025084 0.115020 0.037030 0.326651 -0.491022 0.007046 28 -0.415741 0.153714 0.057546 0.431780 -0.644945 0.016905 29 0.025526 -0.010904 -0.001668 -0.031664 0.047431 -0.001358 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 112.52 0.000804 4.06 0.002231 (-0.000057 0.046443 -0.008598) 7: 373.51 0.008802 44.48 0.007354 (-0.085384 0.001204 -0.007871) 8: 476.82 0.020485 103.52 0.013407 ( 0.003689 -0.033038 -0.110912) 9: 519.75 0.008178 41.33 0.004910 ( 0.070068 0.000505 -0.000635) 10: 687.84 0.009599 48.51 0.004355 ( 0.000785 -0.047958 0.045323) 11: 760.85 0.012596 63.65 0.005166 (-0.000723 -0.061700 -0.036862) 12: 797.96 0.000320 1.62 0.000125 ( 0.003673 -0.009698 -0.004186) 13: 842.26 0.014478 73.17 0.005364 ( 0.002223 -0.063108 -0.037104) 14: 851.29 0.000441 2.23 0.000162 ( 0.008291 0.008054 0.005303) 15: 944.38 0.000231 1.17 0.000076 ( 0.006710 0.005150 0.002185) 16: 1032.99 0.001201 6.07 0.000363 ( 0.000088 0.018742 -0.003380) 17: 1060.45 0.000055 0.28 0.000016 (-0.000241 0.002497 0.003166) 18: 1115.13 0.003077 15.55 0.000861 ( 0.029333 -0.000070 -0.000844) 19: 1132.85 0.000263 1.33 0.000072 ( 0.007460 -0.001253 0.003896) 20: 1272.67 0.001950 9.85 0.000478 ( 0.021862 -0.000406 0.000022) 21: 1314.91 0.000060 0.30 0.000014 (-0.003634 0.000974 -0.000237) 22: 1394.08 0.008221 41.54 0.001840 ( 0.042895 -0.000462 -0.000234) 23: 1402.91 0.000504 2.54 0.000112 ( 0.005402 0.009040 0.001057) 24: 1649.90 0.000240 1.21 0.000045 (-0.001304 0.005423 -0.003790) 25: 3193.85 0.002839 14.35 0.000277 ( 0.015889 -0.004821 -0.001315) 26: 3204.42 0.004190 21.17 0.000408 (-0.019701 -0.004311 -0.001139) 27: 3238.34 0.000070 0.36 0.000007 (-0.001774 0.001902 0.000072) 28: 3280.78 0.000451 2.28 0.000043 (-0.001457 0.006362 -0.000560) 29: 3557.43 0.004605 23.27 0.000404 ( 0.000045 -0.014672 0.013736) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 24 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 67.09 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 112.52 E(vib) ... 0.45 freq. 373.51 E(vib) ... 0.21 freq. 476.82 E(vib) ... 0.15 freq. 519.75 E(vib) ... 0.13 freq. 687.84 E(vib) ... 0.07 freq. 760.85 E(vib) ... 0.06 freq. 797.96 E(vib) ... 0.05 freq. 842.26 E(vib) ... 0.04 freq. 851.29 E(vib) ... 0.04 freq. 944.38 E(vib) ... 0.03 freq. 1032.99 E(vib) ... 0.02 freq. 1060.45 E(vib) ... 0.02 freq. 1115.13 E(vib) ... 0.01 freq. 1132.85 E(vib) ... 0.01 freq. 1272.67 E(vib) ... 0.01 freq. 1314.91 E(vib) ... 0.01 freq. 1394.08 E(vib) ... 0.00 freq. 1402.91 E(vib) ... 0.00 freq. 1649.90 E(vib) ... 0.00 freq. 3193.85 E(vib) ... 0.00 freq. 3204.42 E(vib) ... 0.00 freq. 3238.34 E(vib) ... 0.00 freq. 3280.78 E(vib) ... 0.00 freq. 3557.43 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -210.05262319 Eh Zero point energy ... 0.07795414 Eh 48.92 kcal/mol Thermal vibrational correction ... 0.00211100 Eh 1.32 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -209.96972551 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00494355 Eh 3.10 kcal/mol Non-thermal (ZPE) correction 0.07795414 Eh 48.92 kcal/mol ----------------------------------------------------------------------- Total correction 0.08289768 Eh 52.02 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -209.96972551 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -209.96878130 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.306003 0.270529 0.145041 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.00334378 Eh 2.10 kcal/mol Rotational entropy ... 0.01159852 Eh 7.28 kcal/mol Translational entropy ... 0.01830598 Eh 11.49 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03428557 Eh 21.51 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01159852 Eh 7.28 kcal/mol| | sn= 2 | S(rot)= 0.01094407 Eh 6.87 kcal/mol| | sn= 3 | S(rot)= 0.01056123 Eh 6.63 kcal/mol| | sn= 4 | S(rot)= 0.01028961 Eh 6.46 kcal/mol| | sn= 5 | S(rot)= 0.01007892 Eh 6.32 kcal/mol| | sn= 6 | S(rot)= 0.00990678 Eh 6.22 kcal/mol| | sn= 7 | S(rot)= 0.00976123 Eh 6.13 kcal/mol| | sn= 8 | S(rot)= 0.00963515 Eh 6.05 kcal/mol| | sn= 9 | S(rot)= 0.00952395 Eh 5.98 kcal/mol| | sn=10 | S(rot)= 0.00942447 Eh 5.91 kcal/mol| | sn=11 | S(rot)= 0.00933448 Eh 5.86 kcal/mol| | sn=12 | S(rot)= 0.00925232 Eh 5.81 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00714877 Eh 4.49 kcal/mol| | Cinfv | S(rot)= 0.00780323 Eh 4.90 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -209.96878130 Eh Total entropy correction ... -0.03428557 Eh -21.51 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -210.00306687 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.04955632 Eh 31.10 kcal/mol Actual Hessian File stored as geom+sp.006.hess ------------------------------------------------------------------------------ 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 .... 10 Number of internal coordinates .... 45 Current Energy .... -210.052623190 Eh Current gradient norm .... 0.002507467 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: geom+sp.hess The file is opened as a .hess file done done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.947797704 Lowest eigenvalues of augmented Hessian: -0.000200649 0.001221059 0.003914281 0.010451937 0.015626170 Length of the computed step .... 0.336434928 The final length of the internal step .... 0.336434928 Converting the step to Cartesian space: Initial RMS(Int)= 0.0501527579 Transforming coordinates: Iter 0: RMS(Cart)= 0.0626750976 RMS(Int)= 0.0503893911 Iter 5: RMS(Cart)= 0.0000000599 RMS(Int)= 0.0000000402 done Storing new coordinates .... done The predicted energy change is .... -0.000111680 Previously predicted energy change .... -0.000863245 Actually observed energy change .... -0.000790128 Ratio of predicted to observed change .... 0.915300101 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007901284 0.0000002000 NO RMS gradient 0.0002777630 0.0000080000 NO MAX gradient 0.0009423477 0.0000300000 NO RMS step 0.0501527579 0.0001000000 NO MAX step 0.1230419580 0.0002000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0025 Max(Angles) 0.77 Max(Dihed) 7.05 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4308 -0.000475 -0.0011 1.4297 2. B(C 2,N 0) 1.4308 -0.000316 -0.0012 1.4296 3. B(C 3,C 1) 1.4736 -0.000050 -0.0015 1.4721 4. B(C 4,C 3) 1.3388 -0.000266 0.0001 1.3389 5. B(C 4,C 2) 1.4691 -0.000778 0.0025 1.4716 6. B(H 5,N 0) 1.0109 -0.000942 0.0011 1.0120 7. B(H 6,C 1) 1.0851 0.000089 0.0008 1.0859 8. B(H 7,C 2) 1.0848 0.000063 0.0009 1.0857 9. B(H 8,C 3) 1.0815 0.000001 0.0002 1.0817 10. B(H 9,C 4) 1.0813 -0.000209 0.0004 1.0818 11. A(C 1,N 0,C 2) 105.60 0.000186 0.73 106.33 12. A(C 2,N 0,H 5) 115.33 -0.000309 0.77 116.10 13. A(C 1,N 0,H 5) 115.36 -0.000282 0.77 116.12 14. A(N 0,C 1,H 6) 119.21 0.000052 0.07 119.29 15. A(N 0,C 1,C 3) 107.60 -0.000330 0.40 108.00 16. A(C 3,C 1,H 6) 125.41 0.000072 -0.42 124.99 17. A(N 0,C 2,C 4) 107.77 -0.000075 0.25 108.02 18. A(C 4,C 2,H 7) 125.58 -0.000106 -0.55 125.03 19. A(N 0,C 2,H 7) 119.33 0.000019 -0.02 119.31 20. A(C 4,C 3,H 8) 127.31 0.000061 -0.14 127.17 21. A(C 1,C 3,H 8) 124.09 -0.000080 -0.07 124.02 22. A(C 1,C 3,C 4) 108.60 0.000018 0.22 108.82 23. A(C 3,C 4,H 9) 127.27 0.000085 -0.10 127.16 24. A(C 2,C 4,H 9) 124.05 -0.000144 -0.03 124.02 25. A(C 2,C 4,C 3) 108.68 0.000059 0.14 108.82 26. D(H 6,C 1,N 0,H 5) -67.65 -0.000278 -4.19 -71.84 27. D(C 3,C 1,N 0,C 2) 12.84 0.000523 -6.34 6.51 28. D(C 3,C 1,N 0,H 5) 141.45 0.000059 -4.15 137.30 29. D(H 6,C 1,N 0,C 2) 163.75 0.000186 -6.38 157.37 30. D(C 4,C 2,N 0,H 5) -141.43 -0.000082 4.13 -137.30 31. D(H 7,C 2,N 0,C 1) -164.56 -0.000208 7.05 -157.51 32. D(C 4,C 2,N 0,C 1) -12.81 -0.000530 6.31 -6.50 33. D(H 7,C 2,N 0,H 5) 66.82 0.000240 4.86 71.68 34. D(H 8,C 3,C 1,H 6) 23.80 0.000116 3.42 27.22 35. D(H 8,C 3,C 1,N 0) 172.42 -0.000266 3.58 176.00 36. D(C 4,C 3,C 1,H 6) -156.84 0.000020 3.95 -152.89 37. D(C 4,C 3,C 1,N 0) -8.22 -0.000363 4.11 -4.11 38. D(H 9,C 4,C 2,N 0) -172.53 0.000206 -3.52 -176.05 39. D(C 3,C 4,C 2,H 7) 157.58 -0.000035 -4.54 153.04 40. D(C 3,C 4,C 2,N 0) 8.06 0.000267 -3.96 4.11 41. D(H 9,C 4,C 3,H 8) 0.05 0.000024 -0.00 0.05 42. D(H 9,C 4,C 3,C 1) -179.28 0.000126 -0.55 -179.83 43. D(C 2,C 4,C 3,H 8) 179.43 -0.000041 0.45 179.88 44. D(C 2,C 4,C 3,C 1) 0.10 0.000061 -0.10 0.00 45. D(H 9,C 4,C 2,H 7) -23.01 -0.000096 -4.10 -27.12 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.308 %) Internal coordinates : 0.000 s ( 0.154 %) B/P matrices and projection : 0.000 s ( 2.264 %) Hessian update/contruction : 0.012 s (85.538 %) Making the step : 0.000 s ( 1.991 %) Converting the step to Cartesian: 0.000 s ( 0.379 %) Storing new data : 0.000 s ( 3.407 %) Checking convergence : 0.000 s ( 0.259 %) Final printing : 0.001 s ( 5.678 %) Total time : 0.014 s Time for energy+gradient : 39.491 s Time for complete geometry iter : 497.457 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 10 Number of basis functions ... 205 Number of shells ... 85 Maximum angular momentum ... 3 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 ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 300 # of shells in Aux-J ... 100 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 = 85 => 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 ... 3655 Shell pairs after pre-screening ... 3590 Total number of primitive shell pairs ... 9995 Primitive shell pairs kept ... 8226 la=0 lb=0: 988 shell pairs la=1 lb=0: 1107 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 450 shell pairs la=2 lb=1: 250 shell pairs la=2 lb=2: 55 shell pairs la=3 lb=0: 225 shell pairs la=3 lb=1: 125 shell pairs la=3 lb=2: 50 shell pairs la=3 lb=3: 15 shell pairs Checking whether 4 symmetric matrices of dimension 205 fit in memory :Max Core in MB = 8000.00 MB in use = 8.42 MB left = 7991.58 MB needed = 0.64 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 157.074148680054 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.143e-06 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.010 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 47844 Total number of batches ... 751 Average number of points per batch ... 63 Average number of grid points per atom ... 4784 ------------------ NL GRID GENERATION ------------------ General Integration Accuracy IntAcc ... 4.004 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 15708 Total number of batches ... 249 Average number of points per batch ... 63 Average number of grid points per atom ... 1571 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on 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 ... 6137 Total number of batches ... 51 Average number of points per batch ... 120 Average number of grid points per atom ... 614 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on 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 ... 14701 Total number of batches ... 121 Average number of points per batch ... 121 Average number of grid points per atom ... 1470 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on 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 ... 31766 Total number of batches ... 253 Average number of points per batch ... 125 Average number of grid points per atom ... 3177 UseSFitting ... on 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: 17.1 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.8 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -210.0485435551298110 0.00e+00 3.22e-04 2.91e-03 1.29e-02 0.700 1.4 2 -210.0493824587225049 -8.39e-04 3.09e-04 2.89e-03 1.07e-02 0.700 0.9 ***Turning on AO-DIIS*** 3 -210.0501058555722125 -7.23e-04 2.94e-04 2.58e-03 8.91e-03 0.700 1.4 4 -210.0507032289806659 -5.97e-04 8.24e-04 6.70e-03 7.05e-03 0.000 0.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -210.0526006988694121 -1.90e-03 1.91e-04 1.35e-03 1.72e-03 0.9 *** Restarting incremental Fock matrix formation *** 6 -210.0526698877370961 -6.92e-05 2.40e-04 2.28e-03 1.87e-03 1.2 7 -210.0527002183517027 -3.03e-05 3.67e-04 4.11e-03 9.95e-04 1.1 8 -210.0527161367374163 -1.59e-05 5.20e-05 5.59e-04 1.14e-04 1.1 9 -210.0527165914547538 -4.55e-07 3.34e-05 4.25e-04 1.04e-04 1.1 10 -210.0527169267643330 -3.35e-07 2.85e-05 3.47e-04 5.34e-05 1.0 11 -210.0527170684002840 -1.42e-07 9.10e-06 9.71e-05 3.82e-05 1.8 12 -210.0527171160952093 -4.77e-08 1.18e-05 1.26e-04 2.54e-05 1.0 13 -210.0527171541546068 -3.81e-08 1.15e-05 1.23e-04 1.87e-05 1.0 14 -210.0527171680863034 -1.39e-08 5.48e-06 7.91e-05 6.21e-06 1.0 15 -210.0527171700566953 -1.97e-09 5.08e-06 5.91e-05 3.85e-06 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.392 sec) Old exchange energy : -9.545109851 Eh New exchange energy : -9.545103356 Eh Exchange energy change after final integration : 0.000006495 Eh Total energy after final integration : -210.052710674 Eh **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -210.05271067411448 Eh -5715.82484 eV Components: Nuclear Repulsion : 157.07414868005370 Eh 4274.20488 eV Electronic Energy : -367.26618839164132 Eh -9993.82106 eV One Electron Energy: -593.15060592482712 Eh -16140.44855 eV Two Electron Energy: 225.88441753318577 Eh 6146.62749 eV Virial components: Potential Energy : -419.28067947815742 Eh -11409.20732 eV Kinetic Energy : 209.22796880404294 Eh 5693.38248 eV Virial Ratio : 2.00394183375572 DFT components: N(Alpha) : 19.000026795888 electrons N(Beta) : 17.000024829036 electrons N(Total) : 36.000051624925 electrons E(X) : -19.544273384954 Eh E(C) : -1.458188249384 Eh NL Energy, E(C,NL) : 0.139322542524 Eh E(XC) : -20.863139091814 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.9704e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.9085e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.0847e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7246e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.8463e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.3632e-06 Tolerance : 1.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.006211 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.006211 Total SCF time: 0 days 0 hours 0 min 19 sec Finished LeanSCF after 19.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -210.052710674114 ------------------------- -------------------- ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) done ( 5.2 sec) XC gradient ... done ( 0.5 sec) NL correlation gradient ... done ( 0.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000020835 0.000305831 -0.000165504 2 C : -0.000262097 -0.000059323 0.000308116 3 C : 0.000277640 -0.000040575 0.000241901 4 C : 0.000065370 -0.000015282 -0.000091931 5 C : -0.000037772 -0.000063827 -0.000128984 6 H : 0.000019791 -0.000057285 0.000104906 7 H : -0.000028920 -0.000017296 -0.000195767 8 H : -0.000030158 0.000009247 -0.000161787 9 H : -0.000001245 -0.000045744 0.000022316 10 H : 0.000018226 -0.000015746 0.000066734 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000438760 0.0000022349 0.0000007730 Norm of the Cartesian gradient ... 0.0007414738 RMS gradient ... 0.0001353740 MAX gradient ... 0.0003081157 ------- TIMINGS ------- Total SCF gradient time .... 6.364 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.025 sec ( 0.4%) RI-J Coulomb gradient .... 0.163 sec ( 2.6%) COSX gradient .... 5.230 sec ( 82.2%) XC gradient .... 0.514 sec ( 8.1%) NL correlation gradient .... 0.431 sec ( 6.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.1 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (12-process run) ---------------------------------------------------------------------------- Number of atoms ... 10 Central differences ... NOT used Translation invariance ... used Number of displacements ... 30 - 3 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >geom+sp.lastscf Integral program output ... >geom+sp.lastint Gradient program output ... >geom+sp.lastgrad Dipole moment program output ... >geom+sp.lastmom List of participating nodes ... geom+sp.hostnames << Calculating gradient on displaced geometry 4 (of 28) >> << Calculating gradient on displaced geometry 2 (of 28) >> << Calculating gradient on displaced geometry 5 (of 28) >> << Calculating gradient on displaced geometry 1 (of 28) >> << Calculating gradient on displaced geometry 8 (of 28) >> << Calculating gradient on displaced geometry 9 (of 28) >> << Calculating gradient on displaced geometry 11 (of 28) >> << Calculating gradient on displaced geometry 7 (of 28) >> << Calculating gradient on displaced geometry 3 (of 28) >> << Calculating gradient on displaced geometry 10 (of 28) >> << Calculating gradient on displaced geometry 12 (of 28) >> << Calculating gradient on displaced geometry 6 (of 28) >> << Calculating gradient on displaced geometry 13 (of 28) >> << Calculating gradient on displaced geometry 14 (of 28) >> << Calculating gradient on displaced geometry 15 (of 28) >> << Calculating gradient on displaced geometry 16 (of 28) >> << Calculating gradient on displaced geometry 17 (of 28) >> << Calculating gradient on displaced geometry 18 (of 28) >> << Calculating gradient on displaced geometry 19 (of 28) >> << Calculating gradient on displaced geometry 20 (of 28) >> << Calculating gradient on displaced geometry 21 (of 28) >> << Calculating gradient on displaced geometry 22 (of 28) >> << Calculating gradient on displaced geometry 23 (of 28) >> << Calculating gradient on displaced geometry 24 (of 28) >> << Calculating gradient on displaced geometry 25 (of 28) >> << Calculating gradient on displaced geometry 26 (of 28) >> << Calculating gradient on displaced geometry 27 (of 28) >> << Calculating gradient on displaced geometry 28 (of 28) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 156.36 cm**-1 7: 322.04 cm**-1 8: 465.81 cm**-1 9: 545.16 cm**-1 10: 687.22 cm**-1 11: 755.65 cm**-1 12: 798.20 cm**-1 13: 820.88 cm**-1 14: 858.78 cm**-1 15: 950.16 cm**-1 16: 1034.17 cm**-1 17: 1063.08 cm**-1 18: 1125.31 cm**-1 19: 1134.27 cm**-1 20: 1274.81 cm**-1 21: 1318.07 cm**-1 22: 1392.16 cm**-1 23: 1395.74 cm**-1 24: 1647.60 cm**-1 25: 3182.42 cm**-1 26: 3193.50 cm**-1 27: 3234.39 cm**-1 28: 3274.82 cm**-1 29: 3536.66 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.000000 -0.020401 -0.000946 0.005059 0.004078 -0.006225 1 -0.006278 -0.000230 0.090133 -0.002351 -0.091541 0.121063 2 0.196200 -0.002231 0.013788 -0.005928 -0.077534 0.078856 3 -0.005445 0.044312 -0.052687 -0.090200 0.033700 -0.059030 4 -0.008119 0.047046 -0.015765 -0.092740 0.018993 -0.020706 5 -0.159645 -0.015677 0.083264 0.247726 0.026438 -0.102482 6 0.006425 0.046022 0.055147 -0.091414 -0.026207 0.051500 7 -0.009457 -0.046410 -0.017894 0.092035 0.007154 -0.004147 8 -0.160092 0.021443 0.087431 -0.233053 0.028907 -0.103303 9 -0.001240 -0.013097 0.003128 0.058631 -0.003108 0.001211 10 0.001539 -0.043015 -0.027460 0.042924 0.023675 -0.043883 11 0.059929 -0.105246 -0.013057 -0.252950 0.071399 0.076073 12 0.000468 -0.013285 -0.003422 0.058697 -0.008422 0.014865 13 0.001269 0.042373 -0.026493 -0.042516 0.018342 -0.030332 14 0.062201 0.101686 -0.019273 0.251826 0.061532 0.093595 15 -0.000075 -0.068938 -0.001349 0.253759 -0.009005 -0.001782 16 0.179017 0.001622 -0.299137 0.009931 0.238464 -0.196360 17 0.423652 -0.000262 -0.485898 0.009361 0.341596 -0.328421 18 0.130164 -0.158683 0.143118 0.111813 0.057343 -0.175028 19 0.031801 -0.057350 0.065941 -0.066139 0.157396 -0.141617 20 -0.546174 0.622345 -0.524513 -0.340239 -0.168632 0.333409 21 -0.131055 -0.162240 -0.141222 0.087223 -0.051274 0.153862 22 0.034019 0.056367 0.058807 0.086267 0.146027 -0.135517 23 -0.556100 -0.631079 -0.518853 0.278557 -0.170355 0.306694 24 0.000922 -0.042600 0.019612 0.125333 -0.033008 0.073201 25 0.009765 -0.069492 -0.021842 0.082049 -0.036424 -0.022355 26 0.149914 -0.219703 -0.148356 -0.449555 -0.603441 -0.458667 27 -0.002440 -0.046060 -0.032825 0.117591 0.027393 -0.065589 28 0.008612 0.072115 -0.012292 -0.075894 -0.045649 -0.005959 29 0.156969 0.233412 -0.162681 0.422806 -0.565211 -0.518431 12 13 14 15 16 17 0 0.214075 0.001170 0.065375 0.010366 0.007617 -0.003017 1 0.014036 0.119616 -0.000430 0.007347 0.208128 0.065426 2 0.019004 -0.095307 -0.004079 0.006090 -0.026804 -0.040372 3 0.117658 -0.168899 -0.075374 -0.013734 0.161796 0.012808 4 0.252027 0.025761 -0.086440 -0.022639 0.023658 -0.103123 5 0.047186 0.033625 -0.060775 -0.011036 0.002085 0.018607 6 0.121444 0.180182 -0.063947 -0.018525 -0.176497 -0.007963 7 -0.258989 0.013409 0.084848 0.016758 0.018841 -0.102455 8 -0.075142 0.028679 0.066933 0.002161 0.005483 0.018684 9 -0.260582 -0.014055 0.014887 0.003211 -0.003522 -0.023635 10 0.238915 -0.115512 0.138476 0.030140 -0.119618 0.097113 11 -0.048593 0.001644 -0.008219 0.116136 0.003806 0.005950 12 -0.256346 0.002031 0.012491 0.004530 0.008133 0.022832 13 -0.233987 -0.122290 -0.140365 -0.027818 -0.114726 0.095293 14 0.054854 -0.009027 0.007335 -0.113400 0.007299 0.009146 15 -0.001001 -0.006303 0.138148 0.060276 0.014410 -0.007900 16 -0.079248 0.642432 0.014976 -0.023063 0.308859 0.198699 17 -0.095465 0.555151 0.018716 -0.032233 0.098069 0.133487 18 0.268690 -0.128614 -0.113112 -0.018669 0.190647 0.230123 19 0.030059 -0.010565 -0.342534 -0.069323 -0.033720 -0.615407 20 -0.114953 -0.048650 0.296370 0.050429 0.018435 -0.050551 21 0.306252 0.152451 -0.110688 -0.021933 -0.210473 -0.219105 22 -0.080874 -0.035417 0.358344 0.033168 -0.029581 -0.606357 23 0.216141 -0.016781 -0.317488 -0.019933 0.004461 -0.047585 24 -0.156644 0.205533 0.266254 0.060269 -0.388889 0.015320 25 0.317547 0.052743 0.346475 0.029590 -0.425122 0.134690 26 -0.120831 0.058423 0.204234 -0.692366 0.028280 -0.035402 27 -0.081542 -0.230503 0.244842 0.068151 0.408688 -0.024680 28 -0.358278 0.055478 -0.329814 -0.030053 -0.426598 0.136190 29 0.109539 0.121814 -0.208002 0.682630 0.000736 -0.063170 18 19 20 21 22 23 0 -0.183355 -0.074139 0.042163 -0.033518 0.047808 0.125095 1 0.014217 -0.018163 -0.002007 -0.007198 -0.111846 0.026448 2 0.000472 0.000241 -0.000190 -0.000071 -0.002928 0.000970 3 0.192269 -0.052048 -0.078002 -0.003263 -0.054482 -0.027653 4 -0.051326 -0.054741 0.111731 0.005121 0.172457 -0.077258 5 0.019983 0.007483 0.010488 -0.016254 0.003918 0.017477 6 0.067116 0.148557 -0.076074 -0.005148 0.027366 -0.048157 7 0.084863 0.003931 -0.108191 0.016907 0.200601 -0.010697 8 -0.020366 -0.008534 -0.010559 0.015170 -0.010017 -0.015860 9 0.008310 -0.053077 0.043844 0.049656 -0.016057 0.027773 10 0.016959 0.078210 -0.053330 0.112476 -0.056947 0.043781 11 0.002491 -0.002220 0.014249 -0.000762 0.011704 -0.003939 12 -0.046545 0.046170 0.043807 0.066982 0.025448 0.023315 13 -0.092730 0.041179 0.051313 -0.120926 -0.062586 -0.015887 14 0.000491 -0.003400 -0.013472 0.002857 0.011971 -0.002623 15 -0.561458 -0.226861 -0.144590 0.326644 -0.346124 -0.888228 16 -0.001763 0.000795 -0.001868 -0.005349 -0.181798 0.039234 17 -0.018265 0.027742 -0.000371 -0.004171 -0.070968 0.016233 18 0.327095 -0.028303 0.224310 -0.010251 0.212606 -0.178937 19 -0.330892 -0.115878 -0.631080 -0.050320 -0.479978 0.254593 20 -0.038165 -0.010913 -0.044205 0.037895 -0.028200 0.038093 21 0.180021 0.230383 0.220327 -0.031114 -0.298542 -0.058133 22 0.326625 0.168992 0.625034 0.002177 -0.586001 -0.003708 23 0.040828 0.014895 0.044007 -0.038823 -0.046598 -0.021747 24 0.276952 -0.559479 -0.034237 -0.557914 -0.079224 -0.139790 25 0.213763 -0.292315 -0.122225 -0.346904 -0.117320 -0.080289 26 -0.025009 0.016500 0.010162 0.009510 -0.017040 -0.007819 27 -0.309897 0.546812 -0.060202 -0.551213 0.058145 -0.178620 28 0.097946 -0.326368 0.139890 0.338637 -0.101624 0.138321 29 0.003088 0.027917 -0.015360 -0.015459 -0.005916 0.020695 24 25 26 27 28 29 0 0.000257 -0.001475 -0.001226 0.000211 -0.000236 0.000285 1 -0.004545 -0.000365 0.000281 0.000913 -0.000459 -0.057966 2 0.006787 -0.000077 0.000048 -0.000389 0.000513 0.043650 3 0.062664 -0.006322 0.075515 0.001613 0.007621 0.000747 4 0.008978 -0.002627 0.029598 0.001934 0.004886 0.000886 5 0.004544 -0.002185 0.025992 0.000861 0.002178 0.000213 6 -0.059760 0.076499 0.005344 0.005772 -0.007059 -0.000625 7 0.007039 -0.029598 -0.001729 -0.003349 0.005385 0.001101 8 0.004861 -0.025964 -0.001741 -0.002727 0.002141 0.000167 9 -0.496371 -0.000066 -0.006040 0.041646 0.038764 -0.000234 10 -0.066095 0.001787 0.003543 -0.053999 -0.042628 0.000646 11 -0.003321 -0.000363 0.000628 0.003170 0.002631 0.000260 12 0.485752 -0.008138 0.002663 0.029008 -0.047104 0.000620 13 -0.049544 -0.007272 0.003038 0.041259 -0.054747 0.001786 14 -0.003894 -0.000426 -0.000026 -0.002568 0.003475 0.000218 15 0.003642 0.005253 0.006658 0.000644 -0.000553 -0.003095 16 -0.045557 0.005921 -0.004781 -0.008011 0.011675 0.781174 17 -0.052123 -0.003786 0.003646 0.005228 -0.008559 -0.619737 18 0.008952 0.062552 -0.869531 -0.019305 -0.081103 -0.002619 19 0.199962 0.025241 -0.334276 -0.011759 -0.033766 -0.006296 20 -0.017702 0.022605 -0.331699 -0.009816 -0.030065 -0.000103 21 -0.006184 -0.867689 -0.069125 -0.075658 0.074948 0.001911 22 0.197796 0.330005 0.025882 0.032470 -0.033462 -0.005280 23 -0.015960 0.330400 0.027354 0.032744 -0.028647 0.000209 24 0.108214 0.005362 0.051181 -0.475426 -0.368317 0.000870 25 0.482360 -0.008424 -0.058383 0.625770 0.477515 -0.000095 26 -0.014470 0.002090 0.002973 -0.034675 -0.027462 0.001144 27 -0.026253 0.076571 -0.025392 -0.363083 0.470974 -0.007084 28 0.415675 0.101663 -0.042840 -0.482494 0.622331 -0.016665 29 -0.020144 -0.005418 0.000927 0.026995 -0.036613 0.001716 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 156.36 0.000900 4.55 0.001796 (-0.001244 0.042309 0.002182) 7: 322.04 0.009004 45.50 0.008725 (-0.093375 0.002451 -0.000509) 8: 465.81 0.020927 105.76 0.014020 (-0.000920 -0.040482 -0.111266) 9: 545.16 0.008359 42.24 0.004785 ( 0.069043 0.003568 -0.002280) 10: 687.22 0.011957 60.42 0.005430 (-0.000896 0.064457 -0.035693) 11: 755.65 0.013288 67.15 0.005488 ( 0.001010 -0.060978 -0.042053) 12: 798.20 0.000180 0.91 0.000070 ( 0.000932 -0.008109 -0.001901) 13: 820.88 0.011037 55.78 0.004196 (-0.000679 0.057331 0.030144) 14: 858.78 0.000213 1.08 0.000077 ( 0.008578 0.001798 0.000747) 15: 950.16 0.000196 0.99 0.000064 (-0.006452 -0.003554 -0.003184) 16: 1034.17 0.001233 6.23 0.000372 (-0.000062 -0.018264 0.006194) 17: 1063.08 0.000163 0.82 0.000048 ( 0.000377 -0.006141 -0.003146) 18: 1125.31 0.003046 15.39 0.000845 ( 0.029064 0.000172 -0.000250) 19: 1134.27 0.000788 3.98 0.000217 ( 0.014559 -0.001974 0.000961) 20: 1274.81 0.001962 9.92 0.000480 (-0.021908 0.000549 -0.000117) 21: 1318.07 0.000015 0.08 0.000004 (-0.001434 0.001241 0.000045) 22: 1392.16 0.000920 4.65 0.000206 (-0.011468 0.008635 -0.000402) 23: 1395.74 0.007679 38.81 0.001717 (-0.041351 -0.002647 0.000218) 24: 1647.60 0.000228 1.15 0.000043 ( 0.000447 -0.005049 0.004181) 25: 3182.42 0.003678 18.59 0.000361 ( 0.018128 -0.004695 -0.003163) 26: 3193.50 0.004828 24.40 0.000472 ( 0.021127 0.004278 0.002667) 27: 3234.39 0.000148 0.75 0.000014 ( 0.003400 -0.001650 0.000142) 28: 3274.82 0.000507 2.56 0.000048 (-0.000019 -0.006941 0.000409) 29: 3536.66 0.004140 20.92 0.000365 ( 0.000067 0.013511 -0.013519) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 24 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 67.09 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 156.36 E(vib) ... 0.40 freq. 322.04 E(vib) ... 0.25 freq. 465.81 E(vib) ... 0.16 freq. 545.16 E(vib) ... 0.12 freq. 687.22 E(vib) ... 0.07 freq. 755.65 E(vib) ... 0.06 freq. 798.20 E(vib) ... 0.05 freq. 820.88 E(vib) ... 0.05 freq. 858.78 E(vib) ... 0.04 freq. 950.16 E(vib) ... 0.03 freq. 1034.17 E(vib) ... 0.02 freq. 1063.08 E(vib) ... 0.02 freq. 1125.31 E(vib) ... 0.01 freq. 1134.27 E(vib) ... 0.01 freq. 1274.81 E(vib) ... 0.01 freq. 1318.07 E(vib) ... 0.01 freq. 1392.16 E(vib) ... 0.00 freq. 1395.74 E(vib) ... 0.00 freq. 1647.60 E(vib) ... 0.00 freq. 3182.42 E(vib) ... 0.00 freq. 3193.50 E(vib) ... 0.00 freq. 3234.39 E(vib) ... 0.00 freq. 3274.82 E(vib) ... 0.00 freq. 3536.66 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -210.05271051 Eh Zero point energy ... 0.07783872 Eh 48.84 kcal/mol Thermal vibrational correction ... 0.00208466 Eh 1.31 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -209.96995459 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00491721 Eh 3.09 kcal/mol Non-thermal (ZPE) correction 0.07783872 Eh 48.84 kcal/mol ----------------------------------------------------------------------- Total correction 0.08275592 Eh 51.93 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -209.96995459 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -209.96901038 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.305545 0.270058 0.144958 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.00322477 Eh 2.02 kcal/mol Rotational entropy ... 0.01160032 Eh 7.28 kcal/mol Translational entropy ... 0.01830598 Eh 11.49 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03416836 Eh 21.44 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01160032 Eh 7.28 kcal/mol| | sn= 2 | S(rot)= 0.01094587 Eh 6.87 kcal/mol| | sn= 3 | S(rot)= 0.01056304 Eh 6.63 kcal/mol| | sn= 4 | S(rot)= 0.01029141 Eh 6.46 kcal/mol| | sn= 5 | S(rot)= 0.01008072 Eh 6.33 kcal/mol| | sn= 6 | S(rot)= 0.00990858 Eh 6.22 kcal/mol| | sn= 7 | S(rot)= 0.00976303 Eh 6.13 kcal/mol| | sn= 8 | S(rot)= 0.00963695 Eh 6.05 kcal/mol| | sn= 9 | S(rot)= 0.00952575 Eh 5.98 kcal/mol| | sn=10 | S(rot)= 0.00942627 Eh 5.92 kcal/mol| | sn=11 | S(rot)= 0.00933628 Eh 5.86 kcal/mol| | sn=12 | S(rot)= 0.00925412 Eh 5.81 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00714931 Eh 4.49 kcal/mol| | Cinfv | S(rot)= 0.00780377 Eh 4.90 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -209.96901038 Eh Total entropy correction ... -0.03416836 Eh -21.44 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -210.00317874 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.04953177 Eh 31.08 kcal/mol Actual Hessian File stored as geom+sp.007.hess ------------------------------------------------------------------------------ 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 .... 10 Number of internal coordinates .... 45 Current Energy .... -210.052710512 Eh Current gradient norm .... 0.000740882 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: geom+sp.hess The file is opened as a .hess file done done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.997692049 Lowest eigenvalues of augmented Hessian: -0.000013213 0.002036268 0.003222985 0.009378241 0.015892391 Length of the computed step .... 0.068058289 The final length of the internal step .... 0.068058289 Converting the step to Cartesian space: Initial RMS(Int)= 0.0101455308 Transforming coordinates: Iter 0: RMS(Cart)= 0.0115415547 RMS(Int)= 0.0101506395 done Storing new coordinates .... done The predicted energy change is .... -0.000006637 Previously predicted energy change .... -0.000111680 Actually observed energy change .... -0.000087322 Ratio of predicted to observed change .... 0.781889934 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000873217 0.0000002000 NO RMS gradient 0.0000728872 0.0000080000 NO MAX gradient 0.0002058844 0.0000300000 NO RMS step 0.0101455308 0.0001000000 NO MAX step 0.0262928263 0.0002000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.24 Max(Dihed) 1.51 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4295 0.000042 0.0002 1.4297 2. B(C 2,N 0) 1.4295 0.000045 0.0002 1.4297 3. B(C 3,C 1) 1.4722 0.000002 -0.0003 1.4719 4. B(C 4,C 3) 1.3391 0.000080 0.0000 1.3392 5. B(C 4,C 2) 1.4716 -0.000049 -0.0001 1.4716 6. B(H 5,N 0) 1.0120 0.000112 -0.0001 1.0119 7. B(H 6,C 1) 1.0859 0.000100 -0.0005 1.0854 8. B(H 7,C 2) 1.0857 0.000027 -0.0004 1.0853 9. B(H 8,C 3) 1.0817 -0.000036 -0.0000 1.0817 10. B(H 9,C 4) 1.0818 -0.000004 0.0000 1.0818 11. A(C 1,N 0,C 2) 106.19 0.000206 -0.16 106.03 12. A(C 2,N 0,H 5) 116.13 -0.000087 -0.09 116.04 13. A(C 1,N 0,H 5) 116.14 -0.000062 -0.11 116.04 14. A(N 0,C 1,H 6) 119.33 0.000069 0.09 119.41 15. A(N 0,C 1,C 3) 107.91 -0.000185 0.07 107.98 16. A(C 3,C 1,H 6) 125.03 0.000048 0.24 125.27 17. A(N 0,C 2,C 4) 107.93 -0.000152 0.06 107.99 18. A(C 4,C 2,H 7) 125.07 0.000028 0.23 125.29 19. A(N 0,C 2,H 7) 119.35 0.000066 0.08 119.43 20. A(C 4,C 3,H 8) 127.19 -0.000007 0.01 127.20 21. A(C 1,C 3,H 8) 124.04 -0.000067 0.03 124.07 22. A(C 1,C 3,C 4) 108.76 0.000074 -0.04 108.73 23. A(C 3,C 4,H 9) 127.19 -0.000000 0.02 127.20 24. A(C 2,C 4,H 9) 124.05 -0.000054 0.03 124.07 25. A(C 2,C 4,C 3) 108.77 0.000055 -0.04 108.73 26. D(H 6,C 1,N 0,H 5) -71.85 -0.000067 1.15 -70.69 27. D(C 3,C 1,N 0,C 2) 6.50 0.000025 0.75 7.25 28. D(C 3,C 1,N 0,H 5) 137.29 0.000041 0.40 137.69 29. D(H 6,C 1,N 0,C 2) 157.36 -0.000083 1.51 158.87 30. D(C 4,C 2,N 0,H 5) -137.30 -0.000051 -0.40 -137.70 31. D(H 7,C 2,N 0,C 1) -157.51 0.000077 -1.46 -158.96 32. D(C 4,C 2,N 0,C 1) -6.50 -0.000021 -0.76 -7.26 33. D(H 7,C 2,N 0,H 5) 71.69 0.000047 -1.10 70.60 34. D(H 8,C 3,C 1,H 6) 27.23 0.000090 -1.18 26.04 35. D(H 8,C 3,C 1,N 0) 176.00 -0.000024 -0.43 175.57 36. D(C 4,C 3,C 1,H 6) -152.89 0.000099 -1.22 -154.11 37. D(C 4,C 3,C 1,N 0) -4.12 -0.000015 -0.47 -4.59 38. D(H 9,C 4,C 2,N 0) -176.04 0.000004 0.50 -175.54 39. D(C 3,C 4,C 2,H 7) 153.04 -0.000098 1.19 154.22 40. D(C 3,C 4,C 2,N 0) 4.11 -0.000002 0.50 4.61 41. D(H 9,C 4,C 3,H 8) 0.05 0.000014 -0.06 -0.02 42. D(H 9,C 4,C 3,C 1) -179.83 0.000004 -0.03 -179.86 43. D(C 2,C 4,C 3,H 8) 179.88 0.000020 -0.06 179.83 44. D(C 2,C 4,C 3,C 1) 0.01 0.000011 -0.02 -0.01 45. D(H 9,C 4,C 2,H 7) -27.12 -0.000092 1.20 -25.93 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.302 %) Internal coordinates : 0.000 s ( 0.119 %) B/P matrices and projection : 0.000 s ( 2.190 %) Hessian update/contruction : 0.012 s (86.079 %) Making the step : 0.000 s ( 1.945 %) Converting the step to Cartesian: 0.000 s ( 0.337 %) Storing new data : 0.001 s ( 3.728 %) Checking convergence : 0.000 s ( 0.295 %) Final printing : 0.001 s ( 4.998 %) Total time : 0.014 s Time for energy+gradient : 29.668 s Time for complete geometry iter : 486.941 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 10 Number of basis functions ... 205 Number of shells ... 85 Maximum angular momentum ... 3 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 ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 300 # of shells in Aux-J ... 100 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 = 85 => 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 ... 3655 Shell pairs after pre-screening ... 3590 Total number of primitive shell pairs ... 9995 Primitive shell pairs kept ... 8226 la=0 lb=0: 988 shell pairs la=1 lb=0: 1107 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 450 shell pairs la=2 lb=1: 250 shell pairs la=2 lb=2: 55 shell pairs la=3 lb=0: 225 shell pairs la=3 lb=1: 125 shell pairs la=3 lb=2: 50 shell pairs la=3 lb=3: 15 shell pairs Checking whether 4 symmetric matrices of dimension 205 fit in memory :Max Core in MB = 8000.00 MB in use = 8.42 MB left = 7991.58 MB needed = 0.64 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 157.073409542191 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.133e-06 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.009 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 47841 Total number of batches ... 752 Average number of points per batch ... 63 Average number of grid points per atom ... 4784 ------------------ NL GRID GENERATION ------------------ General Integration Accuracy IntAcc ... 4.004 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 15716 Total number of batches ... 249 Average number of points per batch ... 63 Average number of grid points per atom ... 1572 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on 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 ... 6140 Total number of batches ... 51 Average number of points per batch ... 120 Average number of grid points per atom ... 614 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on 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 ... 14706 Total number of batches ... 121 Average number of points per batch ... 121 Average number of grid points per atom ... 1471 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on 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 ... 31758 Total number of batches ... 253 Average number of points per batch ... 125 Average number of grid points per atom ... 3176 UseSFitting ... on 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: 17.1 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** Finished Guess after 0.7 sec Maximum memory used throughout the entire GUESS-calculation: 12.8 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -210.0526018117018623 0.00e+00 2.25e-04 2.23e-03 6.21e-04 1.3 *** Restarting incremental Fock matrix formation *** 2 -210.0526899679246071 -8.82e-05 1.34e-04 1.24e-03 1.31e-03 1.2 3 -210.0527141502659561 -2.42e-05 1.07e-04 6.24e-04 7.27e-04 1.1 4 -210.0527209463351994 -6.80e-06 3.34e-05 2.83e-04 1.30e-04 1.1 5 -210.0527212777647321 -3.31e-07 1.47e-05 1.57e-04 5.34e-05 1.0 6 -210.0527214320158009 -1.54e-07 8.57e-06 7.84e-05 2.42e-05 1.0 7 -210.0527214419931568 -9.98e-09 5.17e-06 4.25e-05 9.92e-06 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.351 sec) Old exchange energy : -9.545136971 Eh New exchange energy : -9.545129680 Eh Exchange energy change after final integration : 0.000007291 Eh Total energy after final integration : -210.052714157 Eh **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -210.05271415658711 Eh -5715.82494 eV Components: Nuclear Repulsion : 157.07340954219097 Eh 4274.18477 eV Electronic Energy : -367.26545286441967 Eh -9993.80105 eV One Electron Energy: -593.14863438802604 Eh -16140.39490 eV Two Electron Energy: 225.88318152360637 Eh 6146.59386 eV Virial components: Potential Energy : -419.28116949184363 Eh -11409.22066 eV Kinetic Energy : 209.22845533525651 Eh 5693.39572 eV Virial Ratio : 2.00393951587517 DFT components: N(Alpha) : 19.000026196263 electrons N(Beta) : 17.000023406583 electrons N(Total) : 36.000049602846 electrons E(X) : -19.544360728755 Eh E(C) : -1.458209229816 Eh NL Energy, E(C,NL) : 0.139321874720 Eh E(XC) : -20.863248083851 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.9774e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.2471e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.1687e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4225e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.9183e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.2361e-05 Tolerance : 1.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.006232 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.006232 Total SCF time: 0 days 0 hours 0 min 10 sec Finished LeanSCF after 10.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -210.052714156587 ------------------------- -------------------- ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) done ( 5.2 sec) XC gradient ... done ( 0.5 sec) NL correlation gradient ... done ( 0.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : 0.000003645 -0.000034992 0.000015813 2 C : -0.000027314 0.000000088 -0.000012818 3 C : 0.000005562 -0.000005933 -0.000003642 4 C : 0.000005523 -0.000003258 0.000006721 5 C : -0.000016212 0.000006050 0.000004827 6 H : 0.000001863 0.000024153 -0.000028926 7 H : 0.000000736 -0.000005399 0.000006464 8 H : -0.000005044 -0.000000445 0.000011046 9 H : -0.000003178 -0.000006422 0.000007865 10 H : 0.000034418 0.000026156 -0.000007351 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000556683 0.0000012003 0.0000033838 Norm of the Cartesian gradient ... 0.0000810260 RMS gradient ... 0.0000147933 MAX gradient ... 0.0000349919 ------- TIMINGS ------- Total SCF gradient time .... 6.380 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.026 sec ( 0.4%) RI-J Coulomb gradient .... 0.165 sec ( 2.6%) COSX gradient .... 5.233 sec ( 82.0%) XC gradient .... 0.530 sec ( 8.3%) NL correlation gradient .... 0.424 sec ( 6.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.1 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (12-process run) ---------------------------------------------------------------------------- Number of atoms ... 10 Central differences ... NOT used Translation invariance ... used Number of displacements ... 30 - 3 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >geom+sp.lastscf Integral program output ... >geom+sp.lastint Gradient program output ... >geom+sp.lastgrad Dipole moment program output ... >geom+sp.lastmom List of participating nodes ... geom+sp.hostnames << Calculating gradient on displaced geometry 4 (of 28) >> << Calculating gradient on displaced geometry 2 (of 28) >> << Calculating gradient on displaced geometry 7 (of 28) >> << Calculating gradient on displaced geometry 11 (of 28) >> << Calculating gradient on displaced geometry 3 (of 28) >> << Calculating gradient on displaced geometry 1 (of 28) >> << Calculating gradient on displaced geometry 8 (of 28) >> << Calculating gradient on displaced geometry 10 (of 28) >> << Calculating gradient on displaced geometry 6 (of 28) >> << Calculating gradient on displaced geometry 9 (of 28) >> << Calculating gradient on displaced geometry 12 (of 28) >> << Calculating gradient on displaced geometry 5 (of 28) >> << Calculating gradient on displaced geometry 13 (of 28) >> << Calculating gradient on displaced geometry 14 (of 28) >> << Calculating gradient on displaced geometry 15 (of 28) >> << Calculating gradient on displaced geometry 16 (of 28) >> << Calculating gradient on displaced geometry 17 (of 28) >> << Calculating gradient on displaced geometry 18 (of 28) >> << Calculating gradient on displaced geometry 19 (of 28) >> << Calculating gradient on displaced geometry 20 (of 28) >> << Calculating gradient on displaced geometry 21 (of 28) >> << Calculating gradient on displaced geometry 22 (of 28) >> << Calculating gradient on displaced geometry 23 (of 28) >> << Calculating gradient on displaced geometry 24 (of 28) >> << Calculating gradient on displaced geometry 25 (of 28) >> << Calculating gradient on displaced geometry 26 (of 28) >> << Calculating gradient on displaced geometry 27 (of 28) >> << Calculating gradient on displaced geometry 28 (of 28) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 147.05 cm**-1 7: 335.42 cm**-1 8: 455.83 cm**-1 9: 531.93 cm**-1 10: 690.68 cm**-1 11: 754.08 cm**-1 12: 797.71 cm**-1 13: 825.32 cm**-1 14: 854.62 cm**-1 15: 946.90 cm**-1 16: 1034.04 cm**-1 17: 1063.02 cm**-1 18: 1124.68 cm**-1 19: 1135.46 cm**-1 20: 1275.54 cm**-1 21: 1320.87 cm**-1 22: 1393.32 cm**-1 23: 1396.01 cm**-1 24: 1648.23 cm**-1 25: 3185.75 cm**-1 26: 3200.39 cm**-1 27: 3237.44 cm**-1 28: 3278.03 cm**-1 29: 3538.11 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.000957 -0.019838 0.000997 -0.002368 0.002728 -0.006587 1 -0.006177 0.000431 -0.088550 0.006552 -0.095745 0.121309 2 0.194228 0.002531 -0.008096 0.007249 -0.078672 0.077698 3 -0.011389 0.044861 0.053785 0.083008 0.036359 -0.061955 4 -0.011387 0.048821 0.018266 0.091449 0.017128 -0.018731 5 -0.153512 -0.026671 -0.095740 -0.244770 0.033153 -0.093580 6 0.006973 0.048986 -0.051372 0.089454 -0.034499 0.053571 7 -0.005586 -0.047800 0.015021 -0.092502 0.006827 -0.007788 8 -0.157893 0.024662 -0.089309 0.236045 0.027408 -0.102722 9 0.000120 -0.014484 -0.004598 -0.057156 -0.000517 0.001236 10 0.004012 -0.042780 0.026247 -0.043237 0.023741 -0.046728 11 0.061914 -0.095302 0.019730 0.263722 0.071674 0.077459 12 0.001590 -0.015821 0.001620 -0.058454 -0.005756 0.014525 13 -0.001538 0.039477 0.026769 0.039473 0.026671 -0.025954 14 0.057863 0.101570 0.022100 -0.256167 0.059277 0.092679 15 0.003198 -0.075979 -0.003239 -0.242397 0.001433 0.006254 16 0.168346 0.006094 0.291702 -0.022244 0.226137 -0.201818 17 0.409947 0.007791 0.485513 -0.027996 0.338272 -0.339693 18 0.128246 -0.146550 -0.141541 -0.080993 0.068944 -0.150433 19 0.036489 -0.044715 -0.064545 0.079460 0.159661 -0.131059 20 -0.584682 0.607865 0.549923 0.251285 -0.208297 0.279635 21 -0.118204 -0.158277 0.131214 -0.074147 -0.051581 0.147172 22 0.035158 0.058817 -0.057418 -0.086633 0.138503 -0.141432 23 -0.538798 -0.665702 0.509017 -0.265146 -0.154036 0.306049 24 0.004420 -0.042198 -0.020639 -0.117643 -0.037756 0.070182 25 0.013862 -0.068615 0.020263 -0.078056 -0.042646 -0.029413 26 0.152636 -0.217979 0.143553 0.449070 -0.606098 -0.484753 27 0.001281 -0.058492 0.027085 -0.129339 0.033643 -0.069554 28 0.004757 0.069618 0.012110 0.073814 -0.037318 0.000068 29 0.145313 0.182109 0.131058 -0.494008 -0.558642 -0.529160 12 13 14 15 16 17 0 0.206702 0.001193 -0.075753 -0.003586 0.008225 -0.005238 1 0.007722 -0.113523 -0.009218 -0.004156 0.211356 0.063046 2 0.019015 0.097269 0.009518 -0.007803 -0.025046 -0.037085 3 0.126844 0.159589 0.087174 0.003953 0.163685 0.017788 4 0.258106 -0.032856 0.079994 0.016889 0.024900 -0.103815 5 0.055246 -0.038909 0.060176 0.010483 0.000589 0.017695 6 0.120034 -0.180327 0.053691 0.010927 -0.177690 -0.009893 7 -0.266051 -0.005586 -0.079055 -0.016224 0.015391 -0.099425 8 -0.080502 -0.024181 -0.066461 0.001106 0.003525 0.017883 9 -0.257723 0.016866 -0.005880 -0.001899 -0.004078 -0.021600 10 0.226051 0.119569 -0.142436 -0.023388 -0.120958 0.097925 11 -0.046752 -0.004519 -0.005985 -0.114683 0.004778 0.006803 12 -0.254626 -0.000147 -0.006581 -0.001978 0.007207 0.021140 13 -0.213734 0.109545 0.157509 0.023650 -0.114351 0.093533 14 0.055337 0.008004 -0.002195 0.113122 0.007867 0.005077 15 -0.009195 0.016595 -0.152394 -0.028263 0.018043 -0.015002 16 -0.087002 -0.639084 -0.046429 0.027885 0.315087 0.189498 17 -0.097560 -0.565590 -0.042636 0.036409 0.106586 0.129100 18 0.283637 0.115946 0.112781 0.017870 0.197339 0.231624 19 0.064813 -0.007976 0.347925 0.033116 -0.041823 -0.616292 20 -0.167717 0.072079 -0.294455 -0.053883 0.014321 -0.046409 21 0.302413 -0.157572 0.088356 0.013004 -0.215622 -0.220609 22 -0.107190 0.062606 -0.356205 -0.024449 -0.041368 -0.603311 23 0.240562 -0.008843 0.308993 0.010065 0.002918 -0.051293 24 -0.175458 -0.184683 -0.275120 -0.034243 -0.385695 0.033284 25 0.285480 -0.032811 -0.358585 -0.002936 -0.425334 0.146452 26 -0.143972 -0.020797 -0.119767 0.691043 0.024488 -0.046795 27 -0.110429 0.241041 -0.250990 -0.049647 0.401237 -0.045112 28 -0.315488 -0.077222 0.350597 0.013106 -0.419764 0.147969 29 0.103111 -0.118248 0.187966 -0.694697 0.000044 -0.034767 18 19 20 21 22 23 0 0.200924 0.029295 -0.044186 0.035613 0.116692 -0.081796 1 -0.007268 0.017952 0.002669 0.006734 -0.054506 -0.091603 2 -0.000635 0.002052 -0.000435 0.000230 -0.001548 -0.002599 3 -0.169977 0.088169 0.080683 0.002123 -0.053086 -0.008147 4 0.064391 0.040734 -0.111903 -0.006826 0.059745 0.172534 5 -0.019674 -0.002904 -0.011502 0.015665 0.014081 -0.012389 6 -0.113161 -0.125347 0.077154 0.006666 -0.016454 0.059204 7 -0.085830 0.018467 0.109775 -0.016443 0.122602 0.130553 8 0.021741 0.001904 0.011514 -0.014705 -0.016756 0.008511 9 0.009838 0.053250 -0.044132 -0.051254 0.008281 -0.034617 10 -0.037890 -0.072718 0.055525 -0.110893 -0.007098 -0.072815 11 -0.000278 0.003164 -0.014025 0.000764 0.004547 0.010259 12 0.032355 -0.054057 -0.043669 -0.066722 0.032542 -0.005252 13 0.079204 -0.059974 -0.056753 0.122507 -0.052667 -0.022808 14 -0.003460 0.002373 0.015187 -0.003527 0.007466 0.008218 15 0.635668 0.093129 0.148409 -0.323434 -0.824385 0.575992 16 0.001632 -0.007588 0.003275 0.004946 -0.090804 -0.145910 17 0.007659 -0.033690 0.001209 0.004220 -0.036064 -0.058169 18 -0.308745 0.091961 -0.223052 0.000290 0.014314 0.286750 19 0.359770 0.045695 0.636051 0.065660 -0.132456 -0.515410 20 0.043909 -0.003051 0.044707 -0.032685 0.008801 -0.053003 21 -0.257775 -0.167926 -0.217350 0.021093 -0.233188 -0.130434 22 -0.397195 -0.063258 -0.623308 -0.021603 -0.381718 -0.352986 23 -0.048673 -0.004504 -0.042759 0.034807 -0.045537 -0.012347 24 -0.103263 0.602647 0.025923 0.547773 -0.147271 0.075992 25 -0.121602 0.330155 0.118593 0.341894 -0.131304 0.000267 26 0.003180 -0.021735 -0.004467 -0.013581 -0.011190 -0.005290 27 0.113143 -0.574271 0.045541 0.560442 -0.088830 0.195016 28 0.021560 0.321229 -0.131714 -0.345585 0.033055 -0.185144 29 0.022658 -0.019610 -0.006632 0.025530 -0.005785 -0.009014 24 25 26 27 28 29 0 -0.000094 -0.001472 -0.001287 0.000279 -0.000301 -0.000287 1 -0.004168 -0.000576 0.000350 0.001501 -0.001552 0.058124 2 0.007451 -0.000022 0.000064 -0.000892 0.001431 -0.043185 3 0.062686 -0.009557 0.074686 -0.004711 0.012693 -0.000501 4 0.009014 -0.003729 0.029124 -0.000667 0.007183 -0.000801 5 0.003691 -0.003178 0.024403 -0.001112 0.003455 -0.000073 6 -0.060539 0.076158 0.010121 0.007366 -0.009521 0.000454 7 0.005504 -0.029414 -0.003722 -0.003252 0.005682 -0.001099 8 0.004179 -0.024286 -0.003323 -0.003187 0.002878 -0.000195 9 -0.496130 -0.000199 -0.004463 0.044735 0.035197 0.000332 10 -0.066639 0.002382 0.001167 -0.056557 -0.039175 -0.000737 11 -0.002835 -0.000413 0.000692 0.003340 0.002420 -0.000347 12 0.486197 -0.010849 0.007655 0.024928 -0.048199 -0.001584 13 -0.047978 -0.010646 0.009519 0.036005 -0.055785 -0.002938 14 -0.003904 -0.000164 -0.000649 -0.002265 0.003562 -0.000327 15 0.007621 0.005073 0.006722 -0.000623 0.000578 0.002751 16 -0.045042 0.007869 -0.006006 -0.014493 0.025277 -0.784534 17 -0.054103 -0.005467 0.003764 0.011131 -0.020140 0.614584 18 0.009791 0.100508 -0.863207 0.053554 -0.137707 -0.000457 19 0.197314 0.039735 -0.331335 0.016546 -0.056547 0.004789 20 -0.015154 0.035165 -0.310890 0.015753 -0.046861 -0.000792 21 -0.004687 -0.862644 -0.123568 -0.093276 0.102574 -0.000608 22 0.200876 0.326903 0.047314 0.038631 -0.044374 0.004341 23 -0.015533 0.310671 0.046233 0.037367 -0.037351 -0.001096 24 0.108467 0.010342 0.028565 -0.502595 -0.332568 -0.001337 25 0.482138 -0.015649 -0.029168 0.659231 0.431260 0.000799 26 -0.016032 0.002740 0.001078 -0.037268 -0.025201 -0.001331 27 -0.027104 0.105212 -0.079198 -0.322662 0.488443 0.019126 28 0.415366 0.142529 -0.115686 -0.429181 0.644168 0.033366 29 -0.016211 -0.008674 0.007224 0.023818 -0.037076 -0.000062 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 147.05 0.000894 4.52 0.001897 ( 0.006075 0.043103 -0.001402) 7: 335.42 0.009421 47.61 0.008765 (-0.093386 0.004246 -0.005122) 8: 455.83 0.020292 102.55 0.013892 (-0.002773 0.038448 0.111383) 9: 531.93 0.007904 39.94 0.004637 (-0.067907 -0.004315 -0.002592) 10: 690.68 0.011601 58.63 0.005242 (-0.000007 0.062485 -0.036571) 11: 754.08 0.014146 71.49 0.005854 ( 0.001033 -0.061277 -0.045803) 12: 797.71 0.000178 0.90 0.000069 ( 0.000673 -0.007785 -0.002902) 13: 825.32 0.011402 57.62 0.004311 ( 0.001519 -0.058292 -0.030182) 14: 854.62 0.000240 1.22 0.000088 (-0.008713 -0.003408 0.000535) 15: 946.90 0.000142 0.72 0.000047 ( 0.005851 0.002900 0.002002) 16: 1034.04 0.001242 6.28 0.000375 (-0.000211 -0.018530 0.005606) 17: 1063.02 0.000163 0.83 0.000048 ( 0.000450 -0.006282 -0.002884) 18: 1124.68 0.003535 17.86 0.000981 (-0.031316 0.000084 0.000253) 19: 1135.46 0.000189 0.95 0.000052 (-0.006637 0.002618 -0.000986) 20: 1275.54 0.002040 10.31 0.000499 ( 0.022334 -0.000479 -0.000204) 21: 1320.87 0.000022 0.11 0.000005 ( 0.001463 -0.001734 -0.000148) 22: 1393.32 0.005730 28.96 0.001283 (-0.035488 0.004883 -0.000255) 23: 1396.01 0.002862 14.46 0.000640 ( 0.024140 0.007546 -0.000105) 24: 1648.23 0.000239 1.21 0.000045 ( 0.000562 -0.005257 0.004165) 25: 3185.75 0.003195 16.15 0.000313 ( 0.016760 -0.004830 -0.002960) 26: 3200.39 0.004846 24.49 0.000473 ( 0.021204 0.004194 0.002308) 27: 3237.44 0.000095 0.48 0.000009 ( 0.000817 -0.002908 -0.000016) 28: 3278.03 0.000402 2.03 0.000038 ( 0.002167 -0.005782 0.000393) 29: 3538.11 0.004169 21.07 0.000368 ( 0.000005 -0.013518 0.013602) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 24 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 67.09 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 147.05 E(vib) ... 0.41 freq. 335.42 E(vib) ... 0.24 freq. 455.83 E(vib) ... 0.16 freq. 531.93 E(vib) ... 0.13 freq. 690.68 E(vib) ... 0.07 freq. 754.08 E(vib) ... 0.06 freq. 797.71 E(vib) ... 0.05 freq. 825.32 E(vib) ... 0.04 freq. 854.62 E(vib) ... 0.04 freq. 946.90 E(vib) ... 0.03 freq. 1034.04 E(vib) ... 0.02 freq. 1063.02 E(vib) ... 0.02 freq. 1124.68 E(vib) ... 0.01 freq. 1135.46 E(vib) ... 0.01 freq. 1275.54 E(vib) ... 0.01 freq. 1320.87 E(vib) ... 0.01 freq. 1393.32 E(vib) ... 0.00 freq. 1396.01 E(vib) ... 0.00 freq. 1648.23 E(vib) ... 0.00 freq. 3185.75 E(vib) ... 0.00 freq. 3200.39 E(vib) ... 0.00 freq. 3237.44 E(vib) ... 0.00 freq. 3278.03 E(vib) ... 0.00 freq. 3538.11 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -210.05271645 Eh Zero point energy ... 0.07784596 Eh 48.85 kcal/mol Thermal vibrational correction ... 0.00210153 Eh 1.32 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -209.96993642 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00493407 Eh 3.10 kcal/mol Non-thermal (ZPE) correction 0.07784596 Eh 48.85 kcal/mol ----------------------------------------------------------------------- Total correction 0.08278003 Eh 51.95 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -209.96993642 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -209.96899221 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.305763 0.269958 0.144906 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.00326766 Eh 2.05 kcal/mol Rotational entropy ... 0.01160033 Eh 7.28 kcal/mol Translational entropy ... 0.01830598 Eh 11.49 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03421126 Eh 21.47 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01160033 Eh 7.28 kcal/mol| | sn= 2 | S(rot)= 0.01094588 Eh 6.87 kcal/mol| | sn= 3 | S(rot)= 0.01056304 Eh 6.63 kcal/mol| | sn= 4 | S(rot)= 0.01029142 Eh 6.46 kcal/mol| | sn= 5 | S(rot)= 0.01008073 Eh 6.33 kcal/mol| | sn= 6 | S(rot)= 0.00990859 Eh 6.22 kcal/mol| | sn= 7 | S(rot)= 0.00976304 Eh 6.13 kcal/mol| | sn= 8 | S(rot)= 0.00963696 Eh 6.05 kcal/mol| | sn= 9 | S(rot)= 0.00952576 Eh 5.98 kcal/mol| | sn=10 | S(rot)= 0.00942628 Eh 5.92 kcal/mol| | sn=11 | S(rot)= 0.00933629 Eh 5.86 kcal/mol| | sn=12 | S(rot)= 0.00925413 Eh 5.81 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00714965 Eh 4.49 kcal/mol| | Cinfv | S(rot)= 0.00780411 Eh 4.90 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -209.96899221 Eh Total entropy correction ... -0.03421126 Eh -21.47 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -210.00320348 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.04951298 Eh 31.07 kcal/mol Actual Hessian File stored as geom+sp.008.hess ------------------------------------------------------------------------------ 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 .... 10 Number of internal coordinates .... 45 Current Energy .... -210.052716452 Eh Current gradient norm .... 0.000080443 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: geom+sp.hess The file is opened as a .hess file done done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999989756 Lowest eigenvalues of augmented Hessian: -0.000000065 0.001795359 0.003535360 0.009240587 0.015741483 Length of the computed step .... 0.004526388 The final length of the internal step .... 0.004526388 Converting the step to Cartesian space: Initial RMS(Int)= 0.0006747540 Transforming coordinates: Iter 0: RMS(Cart)= 0.0007759043 RMS(Int)= 0.0006747222 done Storing new coordinates .... done The predicted energy change is .... -0.000000032 Previously predicted energy change .... -0.000006637 Actually observed energy change .... -0.000005940 Ratio of predicted to observed change .... 0.894899336 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000059396 0.0000002000 NO RMS gradient 0.0000106078 0.0000080000 NO MAX gradient 0.0000422857 0.0000300000 NO RMS step 0.0006747540 0.0001000000 NO MAX step 0.0020186281 0.0002000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.12 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,N 0) 1.4297 0.000007 -0.0000 1.4297 2. B(C 2,N 0) 1.4297 0.000008 -0.0000 1.4297 3. B(C 3,C 1) 1.4719 0.000017 -0.0001 1.4718 4. B(C 4,C 3) 1.3392 0.000015 -0.0000 1.3391 5. B(C 4,C 2) 1.4716 0.000009 0.0000 1.4716 6. B(H 5,N 0) 1.0119 -0.000032 0.0000 1.0119 7. B(H 6,C 1) 1.0854 -0.000000 0.0000 1.0854 8. B(H 7,C 2) 1.0853 -0.000007 0.0000 1.0854 9. B(H 8,C 3) 1.0817 -0.000004 0.0000 1.0817 10. B(H 9,C 4) 1.0818 0.000042 -0.0001 1.0817 11. A(C 1,N 0,C 2) 106.03 0.000003 0.01 106.04 12. A(C 2,N 0,H 5) 116.04 -0.000002 0.01 116.04 13. A(C 1,N 0,H 5) 116.04 -0.000001 0.00 116.04 14. A(N 0,C 1,H 6) 119.41 0.000001 0.00 119.41 15. A(N 0,C 1,C 3) 107.98 -0.000009 0.00 107.98 16. A(C 3,C 1,H 6) 125.27 0.000011 -0.01 125.26 17. A(N 0,C 2,C 4) 107.99 0.000009 -0.00 107.99 18. A(C 4,C 2,H 7) 125.29 0.000000 -0.02 125.27 19. A(N 0,C 2,H 7) 119.42 -0.000007 -0.01 119.42 20. A(C 4,C 3,H 8) 127.20 0.000001 -0.00 127.20 21. A(C 1,C 3,H 8) 124.07 -0.000012 0.00 124.08 22. A(C 1,C 3,C 4) 108.73 0.000011 -0.00 108.72 23. A(C 3,C 4,H 9) 127.20 0.000019 -0.01 127.19 24. A(C 2,C 4,H 9) 124.07 -0.000005 0.00 124.08 25. A(C 2,C 4,C 3) 108.73 -0.000014 0.00 108.73 26. D(H 6,C 1,N 0,H 5) -70.69 0.000004 -0.05 -70.74 27. D(C 3,C 1,N 0,C 2) 7.25 -0.000003 -0.05 7.20 28. D(C 3,C 1,N 0,H 5) 137.69 -0.000004 -0.03 137.66 29. D(H 6,C 1,N 0,C 2) 158.87 0.000005 -0.07 158.80 30. D(C 4,C 2,N 0,H 5) -137.70 -0.000001 0.04 -137.66 31. D(H 7,C 2,N 0,C 1) -158.96 -0.000005 0.12 -158.85 32. D(C 4,C 2,N 0,C 1) -7.26 -0.000001 0.06 -7.20 33. D(H 7,C 2,N 0,H 5) 70.60 -0.000005 0.10 70.70 34. D(H 8,C 3,C 1,H 6) 26.04 -0.000001 0.03 26.08 35. D(H 8,C 3,C 1,N 0) 175.57 0.000003 0.02 175.58 36. D(C 4,C 3,C 1,H 6) -154.11 0.000000 0.04 -154.07 37. D(C 4,C 3,C 1,N 0) -4.59 0.000004 0.03 -4.57 38. D(H 9,C 4,C 2,N 0) -175.54 0.000002 -0.04 -175.58 39. D(C 3,C 4,C 2,H 7) 154.22 0.000005 -0.10 154.12 40. D(C 3,C 4,C 2,N 0) 4.61 0.000002 -0.04 4.57 41. D(H 9,C 4,C 3,H 8) -0.02 -0.000003 0.02 -0.00 42. D(H 9,C 4,C 3,C 1) -179.86 -0.000004 0.01 -179.85 43. D(C 2,C 4,C 3,H 8) 179.83 -0.000003 0.02 179.84 44. D(C 2,C 4,C 3,C 1) -0.01 -0.000004 0.01 -0.00 45. D(H 9,C 4,C 2,H 7) -25.93 0.000005 -0.10 -26.03 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.307 %) Internal coordinates : 0.000 s ( 0.133 %) B/P matrices and projection : 0.000 s ( 2.297 %) Hessian update/contruction : 0.012 s (86.083 %) Making the step : 0.000 s ( 1.955 %) Converting the step to Cartesian: 0.000 s ( 0.272 %) Storing new data : 0.001 s ( 4.071 %) Checking convergence : 0.000 s ( 0.258 %) Final printing : 0.001 s ( 4.602 %) Total time : 0.014 s Time for energy+gradient : 20.766 s Time for complete geometry iter : 481.192 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 10 Number of basis functions ... 205 Number of shells ... 85 Maximum angular momentum ... 3 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 ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 300 # of shells in Aux-J ... 100 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 = 85 => 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 ... 3655 Shell pairs after pre-screening ... 3590 Total number of primitive shell pairs ... 9995 Primitive shell pairs kept ... 8226 la=0 lb=0: 988 shell pairs la=1 lb=0: 1107 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 450 shell pairs la=2 lb=1: 250 shell pairs la=2 lb=2: 55 shell pairs la=3 lb=0: 225 shell pairs la=3 lb=1: 125 shell pairs la=3 lb=2: 50 shell pairs la=3 lb=3: 15 shell pairs Checking whether 4 symmetric matrices of dimension 205 fit in memory :Max Core in MB = 8000.00 MB in use = 8.42 MB left = 7991.58 MB needed = 0.64 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 157.074735450345 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.133e-06 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.010 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 47842 Total number of batches ... 752 Average number of points per batch ... 63 Average number of grid points per atom ... 4784 ------------------ NL GRID GENERATION ------------------ General Integration Accuracy IntAcc ... 4.004 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 15716 Total number of batches ... 249 Average number of points per batch ... 63 Average number of grid points per atom ... 1572 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on 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 ... 6140 Total number of batches ... 51 Average number of points per batch ... 120 Average number of grid points per atom ... 614 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on 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 ... 14706 Total number of batches ... 121 Average number of points per batch ... 121 Average number of grid points per atom ... 1471 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on 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 ... 31759 Total number of batches ... 253 Average number of points per batch ... 125 Average number of grid points per atom ... 3176 UseSFitting ... on Grids setup in 0.5 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: 17.1 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** Finished Guess after 1.0 sec Maximum memory used throughout the entire GUESS-calculation: 12.8 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -210.0527212029508064 0.00e+00 1.74e-05 1.53e-04 4.00e-05 1.3 *** Restarting incremental Fock matrix formation *** 2 -210.0527215988686578 -3.96e-07 9.80e-06 1.03e-04 8.43e-05 1.2 3 -210.0527217060065084 -1.07e-07 8.67e-06 7.76e-05 4.64e-05 1.0 4 -210.0527217386384677 -3.26e-08 4.27e-06 4.14e-05 7.54e-06 1.0 5 -210.0527217404447811 -1.81e-09 3.13e-06 2.87e-05 6.12e-06 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.340 sec) Old exchange energy : -9.545145535 Eh New exchange energy : -9.545139176 Eh Exchange energy change after final integration : 0.000006358 Eh Total energy after final integration : -210.052715385 Eh **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -210.05271538519168 Eh -5715.82497 eV Components: Nuclear Repulsion : 157.07473545034546 Eh 4274.22085 eV Electronic Energy : -367.26677907745091 Eh -9993.83714 eV One Electron Energy: -593.15123780181762 Eh -16140.46575 eV Two Electron Energy: 225.88445872436671 Eh 6146.62861 eV Virial components: Potential Energy : -419.28130809208528 Eh -11409.22443 eV Kinetic Energy : 209.22859270689364 Eh 5693.39945 eV Virial Ratio : 2.00393886259825 DFT components: N(Alpha) : 19.000026324965 electrons N(Beta) : 17.000023526406 electrons N(Total) : 36.000049851371 electrons E(X) : -19.544384275692 Eh E(C) : -1.458210945791 Eh NL Energy, E(C,NL) : 0.139321883416 Eh E(XC) : -20.863273338066 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.8063e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8682e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1263e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8821e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.1245e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3748e-05 Tolerance : 1.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.006230 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.006230 Total SCF time: 0 days 0 hours 0 min 9 sec Finished LeanSCF after 9.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -210.052715385192 ------------------------- -------------------- ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) done ( 5.2 sec) XC gradient ... done ( 0.5 sec) NL correlation gradient ... done ( 0.4 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 N : -0.000001289 0.000001618 -0.000006740 2 C : 0.000002844 0.000002671 0.000003036 3 C : 0.000002383 -0.000000592 0.000002528 4 C : -0.000001074 -0.000003194 0.000000666 5 C : 0.000000353 0.000000931 0.000000581 6 H : -0.000000873 -0.000001165 -0.000002479 7 H : 0.000000615 0.000000871 -0.000001216 8 H : -0.000000157 0.000000997 -0.000001575 9 H : -0.000000310 0.000000177 0.000002367 10 H : -0.000002493 -0.000002314 0.000002830 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000477814 0.0000012551 0.0000018404 Norm of the Cartesian gradient ... 0.0000118062 RMS gradient ... 0.0000021555 MAX gradient ... 0.0000067399 ------- TIMINGS ------- Total SCF gradient time .... 6.378 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.026 sec ( 0.4%) RI-J Coulomb gradient .... 0.165 sec ( 2.6%) COSX gradient .... 5.246 sec ( 82.3%) XC gradient .... 0.508 sec ( 8.0%) NL correlation gradient .... 0.430 sec ( 6.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.1 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (12-process run) ---------------------------------------------------------------------------- Number of atoms ... 10 Central differences ... NOT used Translation invariance ... used Number of displacements ... 30 - 3 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >geom+sp.lastscf Integral program output ... >geom+sp.lastint Gradient program output ... >geom+sp.lastgrad Dipole moment program output ... >geom+sp.lastmom List of participating nodes ... geom+sp.hostnames << Calculating gradient on displaced geometry 12 (of 28) >> << Calculating gradient on displaced geometry 1 (of 28) >> << Calculating gradient on displaced geometry 9 (of 28) >> << Calculating gradient on displaced geometry 5 (of 28) >> << Calculating gradient on displaced geometry 11 (of 28) >> << Calculating gradient on displaced geometry 4 (of 28) >> << Calculating gradient on displaced geometry 10 (of 28) >> << Calculating gradient on displaced geometry 2 (of 28) >> << Calculating gradient on displaced geometry 3 (of 28) >> << Calculating gradient on displaced geometry 7 (of 28) >> << Calculating gradient on displaced geometry 6 (of 28) >> << Calculating gradient on displaced geometry 8 (of 28) >> << Calculating gradient on displaced geometry 13 (of 28) >> << Calculating gradient on displaced geometry 14 (of 28) >> << Calculating gradient on displaced geometry 15 (of 28) >> << Calculating gradient on displaced geometry 16 (of 28) >> << Calculating gradient on displaced geometry 17 (of 28) >> << Calculating gradient on displaced geometry 18 (of 28) >> << Calculating gradient on displaced geometry 19 (of 28) >> << Calculating gradient on displaced geometry 20 (of 28) >> << Calculating gradient on displaced geometry 21 (of 28) >> << Calculating gradient on displaced geometry 22 (of 28) >> << Calculating gradient on displaced geometry 23 (of 28) >> << Calculating gradient on displaced geometry 24 (of 28) >> << Calculating gradient on displaced geometry 25 (of 28) >> << Calculating gradient on displaced geometry 26 (of 28) >> << Calculating gradient on displaced geometry 27 (of 28) >> << Calculating gradient on displaced geometry 28 (of 28) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 153.73 cm**-1 7: 331.36 cm**-1 8: 459.36 cm**-1 9: 536.36 cm**-1 10: 686.72 cm**-1 11: 754.55 cm**-1 12: 797.96 cm**-1 13: 825.25 cm**-1 14: 856.02 cm**-1 15: 948.21 cm**-1 16: 1034.08 cm**-1 17: 1062.40 cm**-1 18: 1124.97 cm**-1 19: 1136.26 cm**-1 20: 1275.32 cm**-1 21: 1317.45 cm**-1 22: 1392.60 cm**-1 23: 1395.79 cm**-1 24: 1647.36 cm**-1 25: 3186.36 cm**-1 26: 3200.04 cm**-1 27: 3235.97 cm**-1 28: 3269.32 cm**-1 29: 3536.11 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.001154 -0.019714 0.000774 -0.003294 -0.003194 -0.007938 1 -0.006717 -0.000971 -0.088389 0.004068 0.092321 0.125785 2 0.195311 0.004495 -0.008409 0.002957 0.077822 0.078667 3 -0.010728 0.044624 0.052221 0.085812 -0.036719 -0.061751 4 -0.010467 0.047968 0.015964 0.090971 -0.017867 -0.019485 5 -0.157403 -0.027665 -0.091076 -0.245767 -0.028564 -0.096976 6 0.007301 0.047147 -0.053702 0.087781 0.031657 0.055294 7 -0.006337 -0.047378 0.016969 -0.090700 -0.006986 -0.006745 8 -0.158357 0.020281 -0.090878 0.238735 -0.025603 -0.102210 9 -0.000492 -0.014406 -0.003193 -0.057000 0.001623 0.002090 10 0.004299 -0.042500 0.026829 -0.042664 -0.024577 -0.049124 11 0.065928 -0.097063 0.017502 0.261911 -0.070602 0.076427 12 0.000970 -0.014640 0.003207 -0.057705 0.007681 0.014787 13 -0.001583 0.041292 0.026800 0.040700 -0.021453 -0.028120 14 0.056994 0.101634 0.019773 -0.258318 -0.063906 0.090517 15 0.003038 -0.072794 0.000862 -0.246780 0.002728 0.000201 16 0.171251 0.010029 0.286525 -0.011638 -0.229794 -0.201804 17 0.415861 0.017778 0.478054 -0.016519 -0.337220 -0.345771 18 0.129263 -0.149154 -0.138030 -0.090866 -0.060812 -0.158032 19 0.036855 -0.048060 -0.065417 0.074584 -0.154537 -0.135663 20 -0.588169 0.612323 0.535815 0.294571 0.175731 0.306317 21 -0.115276 -0.157735 0.134339 -0.076585 0.045647 0.149109 22 0.033075 0.055590 -0.061173 -0.086008 -0.141447 -0.145981 23 -0.530553 -0.657026 0.526722 -0.259991 0.149125 0.312430 24 0.004669 -0.042918 -0.019289 -0.123735 0.036495 0.069566 25 0.015154 -0.067753 0.021421 -0.083236 0.041148 -0.033074 26 0.159082 -0.209623 0.150401 0.450072 0.604168 -0.467916 27 -0.002605 -0.050865 0.028849 -0.117946 -0.030217 -0.074707 28 0.004861 0.071046 0.015439 0.069952 0.046372 0.001604 29 0.127574 0.207595 0.149810 -0.468240 0.574976 -0.514012 12 13 14 15 16 17 0 -0.211627 -0.004121 0.070085 0.008224 0.005023 0.001963 1 -0.018786 0.113303 0.008543 -0.000624 0.212405 -0.064086 2 -0.015722 -0.097377 -0.006254 0.007353 -0.024008 0.038615 3 -0.116180 -0.162397 -0.081862 -0.013637 0.168973 -0.011721 4 -0.257997 0.026149 -0.084982 -0.018607 0.023851 0.102848 5 -0.050410 0.036113 -0.061828 -0.010433 0.001285 -0.018134 6 -0.128714 0.175872 -0.060021 -0.011543 -0.181786 0.007960 7 0.263521 0.014002 0.083865 0.016129 0.019154 0.102065 8 0.076794 0.027605 0.065127 0.000123 0.002231 -0.018503 9 0.260728 -0.011149 0.011438 0.002586 -0.001858 0.023851 10 -0.227860 -0.120664 0.139205 0.027419 -0.123528 -0.098178 11 0.045918 0.002950 -0.000004 0.115605 0.008651 -0.006531 12 0.256990 0.004705 0.010318 0.003345 0.007234 -0.022981 13 0.232348 -0.111076 -0.151794 -0.022441 -0.116103 -0.095254 14 -0.053123 -0.008922 0.005239 -0.112331 0.002150 -0.006378 15 0.006671 -0.012363 0.146770 0.048136 0.015887 0.005111 16 0.054755 0.641720 0.033245 -0.029416 0.313839 -0.196742 17 0.075851 0.567623 0.028461 -0.030210 0.103261 -0.135914 18 -0.268359 -0.125566 -0.113341 -0.024640 0.202607 -0.225940 19 -0.043910 0.004189 -0.347177 -0.041577 -0.040503 0.614831 20 0.133194 -0.057019 0.304513 0.044835 0.013118 0.049261 21 -0.313353 0.150985 -0.095889 -0.015610 -0.217662 0.219613 22 0.090772 -0.042720 0.355094 0.029427 -0.036006 0.609004 23 -0.234362 -0.004155 -0.306064 -0.020802 0.004591 0.051446 24 0.160885 0.192614 0.270038 0.059856 -0.379516 -0.016007 25 -0.301008 0.034373 0.349135 0.027688 -0.426605 -0.135813 26 0.129321 0.042825 0.157339 -0.697053 -0.002842 0.044495 27 0.104001 -0.232177 0.249930 0.047342 0.397499 0.024392 28 0.341130 0.070913 -0.345681 -0.007219 -0.419343 -0.137554 29 -0.114059 0.115771 -0.199029 0.684893 0.044894 0.044505 18 19 20 21 22 23 0 -0.202676 0.036877 -0.041569 0.032998 -0.112813 -0.089426 1 0.007898 0.017524 0.002535 0.006464 0.060689 -0.085819 2 0.000824 0.000831 -0.000083 0.000225 0.001855 -0.002607 3 0.177123 0.081040 0.078293 0.003728 0.054522 -0.003484 4 -0.067107 0.040392 -0.111595 -0.004168 -0.071416 0.165007 5 0.019938 -0.003368 -0.010880 0.015524 -0.013945 -0.013631 6 0.108422 -0.126318 0.076245 0.005954 0.012416 0.059289 7 0.085371 0.011419 0.107658 -0.015849 -0.132011 0.119971 8 -0.021247 0.004154 0.010899 -0.015203 0.016653 0.009932 9 -0.006005 0.052737 -0.044583 -0.050880 -0.005513 -0.034093 10 0.039947 -0.068597 0.054035 -0.112652 0.012585 -0.069737 11 0.001913 0.001975 -0.013936 0.001080 -0.005463 0.009523 12 -0.034906 -0.052392 -0.043517 -0.066919 -0.032677 -0.007240 13 -0.080372 -0.054219 -0.052701 0.120672 0.053937 -0.021447 14 0.000209 0.003339 0.013992 -0.002633 -0.007513 0.008512 15 -0.626603 0.113788 0.142460 -0.318316 0.801437 0.632139 16 -0.003153 -0.004734 0.002503 0.005265 0.099682 -0.136313 17 -0.011415 -0.030904 0.000464 0.004672 0.038464 -0.054676 18 0.317664 0.083026 -0.224378 0.008888 -0.033783 0.278610 19 -0.367648 0.051651 0.635503 0.049719 0.169306 -0.493168 20 -0.040718 0.000089 0.044266 -0.036156 -0.004366 -0.051709 21 0.240929 -0.182342 -0.216613 0.026874 0.243059 -0.111126 22 0.370780 -0.098194 -0.624540 -0.009022 0.406237 -0.318444 23 0.045397 -0.010109 -0.042268 0.038047 0.047618 -0.008587 24 0.133699 0.587139 0.028181 0.558090 0.142302 0.082806 25 0.142423 0.322586 0.118927 0.347976 0.131475 0.008775 26 -0.019119 -0.015161 -0.006948 -0.011500 0.014691 -0.002841 27 -0.164312 -0.578634 0.056332 0.554228 0.072055 0.187763 28 0.011908 0.331238 -0.136612 -0.340798 -0.018711 -0.177506 29 0.004698 -0.028148 0.004754 0.016505 0.000164 -0.016779 24 25 26 27 28 29 0 0.000449 0.001499 -0.001213 0.000252 -0.000260 0.000271 1 0.003600 0.000328 0.000309 0.000869 -0.000374 -0.058227 2 -0.007017 0.000119 0.000078 -0.000530 0.000616 0.043326 3 -0.063350 0.005936 0.076003 0.000413 0.007868 0.000670 4 -0.008893 0.002469 0.029696 0.001376 0.005121 0.000882 5 -0.003600 0.001996 0.024680 0.000533 0.001918 0.000157 6 0.060230 -0.076546 0.005169 0.008350 -0.008993 -0.000526 7 -0.005616 0.029472 -0.001694 -0.004055 0.005696 0.001096 8 -0.004424 0.024533 -0.001622 -0.003437 0.002673 0.000155 9 0.494022 0.000225 -0.005459 0.040461 0.040155 -0.000287 10 0.065708 -0.002336 0.002916 -0.052618 -0.044357 0.000674 11 0.002728 0.000386 0.000701 0.003114 0.002816 0.000296 12 -0.483603 0.010327 0.002870 0.030107 -0.046333 0.000783 13 0.050210 0.009949 0.003254 0.042268 -0.053280 0.001916 14 0.002777 0.000174 -0.000027 -0.002692 0.003618 0.000271 15 -0.008310 -0.005608 0.006691 0.000346 -0.000066 -0.002678 16 0.044421 -0.005730 -0.004607 -0.008927 0.013302 0.784471 17 0.052149 0.003473 0.002939 0.006216 -0.009865 -0.615502 18 -0.009564 -0.058741 -0.875650 -0.006635 -0.080754 -0.001944 19 -0.198040 -0.024129 -0.335580 -0.006785 -0.034065 -0.005753 20 0.017697 -0.019858 -0.315779 -0.005100 -0.028255 0.000197 21 0.003452 0.868233 -0.067523 -0.104544 0.095962 0.000691 22 -0.204393 -0.328677 0.025570 0.042408 -0.040319 -0.004798 23 0.014632 -0.313523 0.025977 0.041908 -0.034769 0.000614 24 -0.108480 -0.009899 0.045451 -0.464683 -0.382583 0.001007 25 -0.481650 0.015029 -0.050876 0.612336 0.495452 -0.000693 26 0.014729 -0.002586 0.002316 -0.034269 -0.028797 0.001064 27 0.029682 -0.099186 -0.028476 -0.373263 0.458077 -0.008469 28 -0.418723 -0.132368 -0.045980 -0.495867 0.605338 -0.018536 29 0.028305 0.008062 0.000668 0.028187 -0.038240 0.001096 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 153.73 0.000876 4.43 0.001778 ( 0.005049 0.041848 -0.001204) 7: 331.36 0.009341 47.20 0.008797 (-0.093712 0.003610 -0.001414) 8: 459.36 0.020549 103.84 0.013959 (-0.000042 0.037477 0.112049) 9: 536.36 0.007899 39.92 0.004596 (-0.067722 -0.003133 0.000047) 10: 686.72 0.011599 58.62 0.005271 (-0.000461 -0.063017 0.036048) 11: 754.55 0.013744 69.46 0.005684 ( 0.000861 -0.061467 -0.043648) 12: 797.96 0.000119 0.60 0.000047 (-0.000849 0.006627 0.001387) 13: 825.25 0.011721 59.24 0.004432 (-0.000916 0.058896 0.031030) 14: 856.02 0.000257 1.30 0.000094 ( 0.009388 0.002332 0.000343) 15: 948.21 0.000187 0.95 0.000062 (-0.006771 -0.002533 -0.003069) 16: 1034.08 0.001246 6.30 0.000376 (-0.000082 -0.018417 0.006070) 17: 1062.40 0.000156 0.79 0.000046 (-0.000062 0.006084 0.002959) 18: 1124.97 0.003532 17.85 0.000980 ( 0.031302 -0.000158 -0.000249) 19: 1136.26 0.000251 1.27 0.000069 (-0.007774 0.002534 -0.001486) 20: 1275.32 0.001958 9.90 0.000479 ( 0.021883 -0.000584 0.000005) 21: 1317.45 0.000018 0.09 0.000004 ( 0.001639 -0.001276 0.000078) 22: 1392.60 0.005225 26.40 0.001171 ( 0.033784 -0.005422 0.000170) 23: 1395.79 0.003378 17.07 0.000755 ( 0.026488 0.007318 -0.000146) 24: 1647.36 0.000242 1.22 0.000046 (-0.000522 0.005439 -0.003998) 25: 3186.36 0.003499 17.68 0.000343 (-0.017635 0.004864 0.002836) 26: 3200.04 0.004492 22.70 0.000438 ( 0.020379 0.004144 0.002372) 27: 3235.97 0.000118 0.59 0.000011 ( 0.003171 -0.001137 0.000044) 28: 3269.32 0.000556 2.81 0.000053 (-0.000013 -0.007277 0.000359) 29: 3536.11 0.004141 20.92 0.000365 ( 0.000077 0.013476 -0.013558) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 24 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 67.09 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 153.73 E(vib) ... 0.40 freq. 331.36 E(vib) ... 0.24 freq. 459.36 E(vib) ... 0.16 freq. 536.36 E(vib) ... 0.12 freq. 686.72 E(vib) ... 0.07 freq. 754.55 E(vib) ... 0.06 freq. 797.96 E(vib) ... 0.05 freq. 825.25 E(vib) ... 0.04 freq. 856.02 E(vib) ... 0.04 freq. 948.21 E(vib) ... 0.03 freq. 1034.08 E(vib) ... 0.02 freq. 1062.40 E(vib) ... 0.02 freq. 1124.97 E(vib) ... 0.01 freq. 1136.26 E(vib) ... 0.01 freq. 1275.32 E(vib) ... 0.01 freq. 1317.45 E(vib) ... 0.01 freq. 1392.60 E(vib) ... 0.00 freq. 1395.79 E(vib) ... 0.00 freq. 1647.36 E(vib) ... 0.00 freq. 3186.36 E(vib) ... 0.00 freq. 3200.04 E(vib) ... 0.00 freq. 3235.97 E(vib) ... 0.00 freq. 3269.32 E(vib) ... 0.00 freq. 3536.11 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -210.05271657 Eh Zero point energy ... 0.07783027 Eh 48.84 kcal/mol Thermal vibrational correction ... 0.00208975 Eh 1.31 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -209.96996401 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00492229 Eh 3.09 kcal/mol Non-thermal (ZPE) correction 0.07783027 Eh 48.84 kcal/mol ----------------------------------------------------------------------- Total correction 0.08275256 Eh 51.93 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -209.96996401 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -209.96901980 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.305763 0.269961 0.144912 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.00323448 Eh 2.03 kcal/mol Rotational entropy ... 0.01160031 Eh 7.28 kcal/mol Translational entropy ... 0.01830598 Eh 11.49 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03417806 Eh 21.45 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01160031 Eh 7.28 kcal/mol| | sn= 2 | S(rot)= 0.01094585 Eh 6.87 kcal/mol| | sn= 3 | S(rot)= 0.01056302 Eh 6.63 kcal/mol| | sn= 4 | S(rot)= 0.01029139 Eh 6.46 kcal/mol| | sn= 5 | S(rot)= 0.01008071 Eh 6.33 kcal/mol| | sn= 6 | S(rot)= 0.00990856 Eh 6.22 kcal/mol| | sn= 7 | S(rot)= 0.00976302 Eh 6.13 kcal/mol| | sn= 8 | S(rot)= 0.00963694 Eh 6.05 kcal/mol| | sn= 9 | S(rot)= 0.00952573 Eh 5.98 kcal/mol| | sn=10 | S(rot)= 0.00942625 Eh 5.92 kcal/mol| | sn=11 | S(rot)= 0.00933626 Eh 5.86 kcal/mol| | sn=12 | S(rot)= 0.00925411 Eh 5.81 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00714962 Eh 4.49 kcal/mol| | Cinfv | S(rot)= 0.00780407 Eh 4.90 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -209.96901980 Eh Total entropy correction ... -0.03417806 Eh -21.45 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -210.00319786 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.04951871 Eh 31.07 kcal/mol Actual Hessian File stored as geom+sp.009.hess ------------------------------------------------------------------------------ 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 .... 10 Number of internal coordinates .... 45 Current Energy .... -210.052716573 Eh Current gradient norm .... 0.000017310 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: geom+sp.hess The file is opened as a .hess file done done Projecting the Hessian .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999999335 Lowest eigenvalues of augmented Hessian: -0.000000004 0.001906333 0.003418189 0.009313970 0.015791425 Length of the computed step .... 0.001153319 The final length of the internal step .... 0.001153319 Converting the step to Cartesian space: Initial RMS(Int)= 0.0001719266 Transforming coordinates: Iter 0: RMS(Cart)= 0.0001866425 RMS(Int)= 0.0001719306 done Storing new coordinates .... done The predicted energy change is .... -0.000000002 Previously predicted energy change .... -0.000000032 Actually observed energy change .... -0.000000121 Ratio of predicted to observed change .... 3.758741642 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000001213 0.0000002000 YES RMS gradient 0.0000015945 0.0000080000 YES MAX gradient 0.0000075087 0.0000300000 YES RMS step 0.0001719266 0.0001000000 NO MAX step 0.0005711613 0.0002000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0000 Max(Angles) 0.01 Max(Dihed) 0.03 Max(Improp) 0.00 --------------------------------------------------------------------- The gradient convergence is overachieved with reasonable convergence on the displacements Convergence will therefore be signaled now ***********************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) 1.4297 -0.000002 0.0000 1.4297 2. B(C 2,N 0) 1.4297 0.000002 0.0000 1.4297 3. B(C 3,C 1) 1.4718 0.000004 -0.0000 1.4718 4. B(C 4,C 3) 1.3391 -0.000000 0.0000 1.3391 5. B(C 4,C 2) 1.4716 -0.000008 0.0000 1.4717 6. B(H 5,N 0) 1.0119 -0.000001 0.0000 1.0119 7. B(H 6,C 1) 1.0854 -0.000000 -0.0000 1.0854 8. B(H 7,C 2) 1.0854 -0.000000 -0.0000 1.0854 9. B(H 8,C 3) 1.0817 0.000000 -0.0000 1.0817 10. B(H 9,C 4) 1.0817 -0.000003 0.0000 1.0817 11. A(C 1,N 0,C 2) 106.04 0.000000 -0.00 106.03 12. A(C 2,N 0,H 5) 116.04 0.000001 -0.00 116.04 13. A(C 1,N 0,H 5) 116.04 -0.000001 -0.00 116.04 14. A(N 0,C 1,H 6) 119.41 0.000001 0.00 119.41 15. A(N 0,C 1,C 3) 107.98 -0.000002 0.00 107.98 16. A(C 3,C 1,H 6) 125.26 -0.000000 0.01 125.27 17. A(N 0,C 2,C 4) 107.99 0.000001 -0.00 107.98 18. A(C 4,C 2,H 7) 125.27 -0.000001 0.00 125.27 19. A(N 0,C 2,H 7) 119.42 0.000000 -0.00 119.42 20. A(C 4,C 3,H 8) 127.20 0.000001 -0.00 127.20 21. A(C 1,C 3,H 8) 124.08 0.000001 -0.00 124.08 22. A(C 1,C 3,C 4) 108.72 -0.000001 0.00 108.73 23. A(C 3,C 4,H 9) 127.19 -0.000001 0.00 127.20 24. A(C 2,C 4,H 9) 124.08 -0.000001 0.00 124.08 25. A(C 2,C 4,C 3) 108.73 0.000002 -0.00 108.73 26. D(H 6,C 1,N 0,H 5) -70.74 -0.000001 0.03 -70.71 27. D(C 3,C 1,N 0,C 2) 7.20 0.000000 0.01 7.21 28. D(C 3,C 1,N 0,H 5) 137.66 0.000001 0.01 137.67 29. D(H 6,C 1,N 0,C 2) 158.80 -0.000002 0.03 158.83 30. D(C 4,C 2,N 0,H 5) -137.66 0.000000 -0.01 -137.67 31. D(H 7,C 2,N 0,C 1) -158.85 0.000001 -0.01 -158.86 32. D(C 4,C 2,N 0,C 1) -7.20 -0.000000 -0.01 -7.21 33. D(H 7,C 2,N 0,H 5) 70.70 0.000001 -0.01 70.69 34. D(H 8,C 3,C 1,H 6) 26.08 0.000001 -0.03 26.05 35. D(H 8,C 3,C 1,N 0) 175.58 -0.000001 -0.01 175.58 36. D(C 4,C 3,C 1,H 6) -154.07 0.000001 -0.03 -154.10 37. D(C 4,C 3,C 1,N 0) -4.57 -0.000001 -0.01 -4.57 38. D(H 9,C 4,C 2,N 0) -175.58 0.000000 0.01 -175.58 39. D(C 3,C 4,C 2,H 7) 154.12 -0.000001 0.01 154.13 40. D(C 3,C 4,C 2,N 0) 4.57 -0.000000 0.01 4.58 41. D(H 9,C 4,C 3,H 8) -0.00 0.000000 0.00 -0.00 42. D(H 9,C 4,C 3,C 1) -179.85 -0.000000 0.00 -179.84 43. D(C 2,C 4,C 3,H 8) 179.84 0.000001 -0.00 179.84 44. D(C 2,C 4,C 3,C 1) -0.00 0.000001 -0.00 -0.00 45. D(H 9,C 4,C 2,H 7) -26.03 -0.000000 0.00 -26.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.311 %) Internal coordinates : 0.000 s ( 0.138 %) B/P matrices and projection : 0.000 s ( 2.093 %) Hessian update/contruction : 0.012 s (85.813 %) Making the step : 0.000 s ( 1.996 %) Converting the step to Cartesian: 0.000 s ( 0.276 %) Storing new data : 0.001 s ( 3.799 %) Checking convergence : 0.000 s ( 0.338 %) Final printing : 0.001 s ( 5.222 %) Total time : 0.014 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 9 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 0.003300 -1.281654 0.036589 C -1.140944 -0.426489 0.095213 C 1.143172 -0.420612 0.094110 C -0.672021 0.966134 0.012981 C 0.667124 0.969519 0.012322 H 0.005628 -2.065166 0.677003 H -2.096402 -0.788653 -0.270849 H 2.100238 -0.777941 -0.272472 H -1.328161 1.824775 -0.035013 H 1.318853 1.831481 -0.036352 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 0.006236 -2.421976 0.069142 1 C 6.0000 0 12.011 -2.156071 -0.805948 0.179927 2 C 6.0000 0 12.011 2.160282 -0.794842 0.177842 3 C 6.0000 0 12.011 -1.269935 1.825729 0.024530 4 C 6.0000 0 12.011 1.260682 1.832126 0.023285 5 H 1.0000 0 1.008 0.010636 -3.902598 1.279351 6 H 1.0000 0 1.008 -3.961625 -1.490337 -0.511831 7 H 1.0000 0 1.008 3.968875 -1.470095 -0.514898 8 H 1.0000 0 1.008 -2.509861 3.448326 -0.066165 9 H 1.0000 0 1.008 2.492271 3.460997 -0.068695 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.429698190419 0.00000000 0.00000000 C 1 2 0 1.429688977986 106.03430457 0.00000000 C 2 1 3 1.471750755192 107.98051570 7.21305587 C 4 2 1 1.339149289014 108.72545690 355.42617062 H 1 2 3 1.011942283981 116.04095067 130.45260530 H 2 1 3 1.085386577885 119.41416411 158.83288917 H 3 1 2 1.085376329181 119.41744256 201.14149776 H 4 2 1 1.081706343684 124.07794119 175.57833441 H 5 4 2 1.081710406407 127.19523201 180.15585170 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.701738034055 0.00000000 0.00000000 C 1 2 0 2.701720625080 106.03430457 0.00000000 C 2 1 3 2.781205864705 107.98051570 7.21305587 C 4 2 1 2.530625408672 108.72545690 355.42617062 H 1 2 3 1.912293780059 116.04095067 130.45260530 H 2 1 3 2.051083381637 119.41416411 158.83288917 H 3 1 2 2.051064014392 119.41744256 201.14149776 H 4 2 1 2.044128746888 124.07794119 175.57833441 H 5 4 2 2.044136424321 127.19523201 180.15585170 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type N : 12s7p2d1f contracted to 6s4p2d1f pattern {621111/4111/11/1} Group 2 Type C : 12s7p2d1f contracted to 6s4p2d1f pattern {621111/4111/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5H basis set group => 3 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 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} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5H basis set group => 3 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 10 Number of basis functions ... 205 Number of shells ... 85 Maximum angular momentum ... 3 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 ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 300 # of shells in Aux-J ... 100 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 = 85 => 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 ... 3655 Shell pairs after pre-screening ... 3590 Total number of primitive shell pairs ... 9995 Primitive shell pairs kept ... 8226 la=0 lb=0: 988 shell pairs la=1 lb=0: 1107 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 450 shell pairs la=2 lb=1: 250 shell pairs la=2 lb=2: 55 shell pairs la=3 lb=0: 225 shell pairs la=3 lb=1: 125 shell pairs la=3 lb=2: 50 shell pairs la=3 lb=3: 15 shell pairs Checking whether 4 symmetric matrices of dimension 205 fit in memory :Max Core in MB = 8000.00 MB in use = 8.42 MB left = 7991.58 MB needed = 0.64 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 157.074580904988 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.133e-06 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.010 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 47842 Total number of batches ... 752 Average number of points per batch ... 63 Average number of grid points per atom ... 4784 ------------------ NL GRID GENERATION ------------------ General Integration Accuracy IntAcc ... 4.004 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 15716 Total number of batches ... 249 Average number of points per batch ... 63 Average number of grid points per atom ... 1572 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on 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 ... 6140 Total number of batches ... 51 Average number of points per batch ... 120 Average number of grid points per atom ... 614 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on 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 ... 14706 Total number of batches ... 121 Average number of points per batch ... 121 Average number of grid points per atom ... 1471 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on 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 ... 31759 Total number of batches ... 253 Average number of points per batch ... 125 Average number of grid points per atom ... 3176 UseSFitting ... on Grids setup in 0.5 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: 17.1 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... WB97X-V Correlation Functional Correlation .... WB97X-V Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.167000 Scaling of DF-GGA-X ScalDFX .... 0.000000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange .... 0.833000 Range separation parameter mu (erf(mu*r12)/r12) .... 0.300000 NL short-range parameter .... 6.000000 NL long-range parameter .... 0.010000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 300 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... geom+sp Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 3 Number of Electrons NEL .... 36 Basis Dimension Dim .... 205 Nuclear Repulsion ENuc .... 157.0745809050 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 .... off 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: geom+sp.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.8 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -210.0527216402924751 0.00e+00 1.29e-05 1.24e-04 8.49e-06 1.3 *** Restarting incremental Fock matrix formation *** 2 -210.0527216660447891 -2.58e-08 8.41e-06 8.80e-05 1.79e-05 1.2 3 -210.0527216713485359 -5.30e-09 7.35e-06 1.01e-04 1.01e-05 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 3 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.342 sec) Old exchange energy : -9.545146738 Eh New exchange energy : -9.545142608 Eh Exchange energy change after final integration : 0.000004131 Eh Total energy after final integration : -210.052717540 Eh **** ENERGY FILE WAS UPDATED (geom+sp.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -210.05271754032168 Eh -5715.82503 eV Components: Nuclear Repulsion : 157.07458090498761 Eh 4274.21664 eV Electronic Energy : -367.26662444411215 Eh -9993.83293 eV One Electron Energy: -593.15095191002501 Eh -16140.45797 eV Two Electron Energy: 225.88432746591286 Eh 6146.62504 eV Virial components: Potential Energy : -419.28129558824151 Eh -11409.22409 eV Kinetic Energy : 209.22857804791980 Eh 5693.39906 eV Virial Ratio : 2.00393894323658 DFT components: N(Alpha) : 19.000026290163 electrons N(Beta) : 17.000023498407 electrons N(Total) : 36.000049788570 electrons E(X) : -19.544381237762 Eh E(C) : -1.458210917024 Eh NL Energy, E(C,NL) : 0.139321868001 Eh E(XC) : -20.863270286785 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.3037e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0093e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.3544e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.2934e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0055e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4401e-05 Tolerance : 1.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 2.006231 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.006231 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.422199 -392.4480 1 1.0000 -10.305248 -280.4200 2 1.0000 -10.305229 -280.4195 3 1.0000 -10.274264 -279.5769 4 1.0000 -10.273431 -279.5543 5 1.0000 -1.083526 -29.4842 6 1.0000 -0.914987 -24.8981 7 1.0000 -0.844863 -22.9899 8 1.0000 -0.717769 -19.5315 9 1.0000 -0.676971 -18.4213 10 1.0000 -0.651882 -17.7386 11 1.0000 -0.563455 -15.3324 12 1.0000 -0.521268 -14.1844 13 1.0000 -0.516960 -14.0672 14 1.0000 -0.486053 -13.2262 15 1.0000 -0.480677 -13.0799 16 1.0000 -0.385217 -10.4823 17 1.0000 -0.355943 -9.6857 18 1.0000 -0.200820 -5.4646 19 0.0000 0.044269 1.2046 20 0.0000 0.061548 1.6748 21 0.0000 0.065884 1.7928 22 0.0000 0.077114 2.0984 23 0.0000 0.083484 2.2717 24 0.0000 0.089388 2.4324 25 0.0000 0.104186 2.8351 26 0.0000 0.108204 2.9444 27 0.0000 0.109313 2.9746 28 0.0000 0.109755 2.9866 29 0.0000 0.123283 3.3547 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.418996 -392.3608 1 1.0000 -10.295244 -280.1478 2 1.0000 -10.295227 -280.1474 3 1.0000 -10.273286 -279.5503 4 1.0000 -10.272456 -279.5277 5 1.0000 -1.068133 -29.0654 6 1.0000 -0.906094 -24.6561 7 1.0000 -0.812229 -22.1019 8 1.0000 -0.698477 -19.0065 9 1.0000 -0.668282 -18.1849 10 1.0000 -0.639177 -17.3929 11 1.0000 -0.543627 -14.7928 12 1.0000 -0.506223 -13.7750 13 1.0000 -0.506179 -13.7738 14 1.0000 -0.476395 -12.9634 15 1.0000 -0.442889 -12.0516 16 1.0000 -0.354060 -9.6345 17 0.0000 -0.035700 -0.9714 18 0.0000 0.046848 1.2748 19 0.0000 0.064915 1.7664 20 0.0000 0.066548 1.8109 21 0.0000 0.076259 2.0751 22 0.0000 0.085552 2.3280 23 0.0000 0.092325 2.5123 24 0.0000 0.099295 2.7020 25 0.0000 0.110551 3.0082 26 0.0000 0.117959 3.2098 27 0.0000 0.121209 3.2983 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 N : -0.323687 0.108690 1 C : -0.068052 0.853737 2 C : -0.067961 0.853520 3 C : -0.162859 0.098567 4 C : -0.163063 0.097893 5 H : 0.228656 0.021536 6 H : 0.135812 -0.012605 7 H : 0.135834 -0.012625 8 H : 0.142662 -0.004372 9 H : 0.142659 -0.004341 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 N s : 3.471509 s : 3.471509 pz : 1.512182 p : 3.785859 px : 1.067120 py : 1.206557 dz2 : 0.004886 d : 0.062592 dxz : 0.010286 dyz : 0.015748 dx2y2 : 0.014622 dxy : 0.017051 f0 : 0.000609 f : 0.003726 f+1 : 0.000426 f-1 : 0.000518 f+2 : 0.000401 f-2 : 0.000413 f+3 : 0.000780 f-3 : 0.000579 1 C s : 3.225099 s : 3.225099 pz : 1.001927 p : 2.733574 px : 0.882310 py : 0.849336 dz2 : 0.004916 d : 0.099941 dxz : 0.021728 dyz : 0.023104 dx2y2 : 0.025112 dxy : 0.025082 f0 : 0.001506 f : 0.009438 f+1 : 0.000816 f-1 : 0.000807 f+2 : 0.000445 f-2 : 0.001710 f+3 : 0.002071 f-3 : 0.002083 2 C s : 3.224964 s : 3.224964 pz : 1.001918 p : 2.733615 px : 0.883333 py : 0.848364 dz2 : 0.004909 d : 0.099943 dxz : 0.021679 dyz : 0.023170 dx2y2 : 0.025137 dxy : 0.025049 f0 : 0.001507 f : 0.009439 f+1 : 0.000813 f-1 : 0.000808 f+2 : 0.000435 f-2 : 0.001721 f+3 : 0.002062 f-3 : 0.002092 3 C s : 3.171140 s : 3.171140 pz : 0.979434 p : 2.898241 px : 0.978024 py : 0.940784 dz2 : 0.004796 d : 0.085754 dxz : 0.020358 dyz : 0.013725 dx2y2 : 0.018765 dxy : 0.028110 f0 : 0.001550 f : 0.007724 f+1 : 0.000585 f-1 : 0.000863 f+2 : 0.001193 f-2 : 0.000219 f+3 : 0.001159 f-3 : 0.002154 4 C s : 3.171330 s : 3.171330 pz : 0.979409 p : 2.898243 px : 0.977597 py : 0.941237 dz2 : 0.004795 d : 0.085765 dxz : 0.020456 dyz : 0.013635 dx2y2 : 0.018699 dxy : 0.028181 f0 : 0.001551 f : 0.007725 f+1 : 0.000584 f-1 : 0.000864 f+2 : 0.001184 f-2 : 0.000229 f+3 : 0.001157 f-3 : 0.002157 5 H s : 0.733239 s : 0.733239 pz : 0.015482 p : 0.038106 px : 0.005799 py : 0.016826 6 H s : 0.841280 s : 0.841280 pz : 0.007075 p : 0.022908 px : 0.011532 py : 0.004301 7 H s : 0.841259 s : 0.841259 pz : 0.007078 p : 0.022907 px : 0.011563 py : 0.004266 8 H s : 0.834901 s : 0.834901 pz : 0.004694 p : 0.022437 px : 0.007269 py : 0.010475 9 H s : 0.834905 s : 0.834905 pz : 0.004693 p : 0.022436 px : 0.007217 py : 0.010526 SPIN 0 N s : 0.028085 s : 0.028085 pz : 0.065800 p : 0.065268 px : -0.014380 py : 0.013848 dz2 : 0.000106 d : 0.014609 dxz : 0.008019 dyz : 0.004551 dx2y2 : 0.001312 dxy : 0.000621 f0 : 0.000073 f : 0.000728 f+1 : -0.000009 f-1 : 0.000119 f+2 : 0.000060 f-2 : 0.000424 f+3 : 0.000060 f-3 : 0.000001 1 C s : 0.072224 s : 0.072224 pz : 0.723337 p : 0.778975 px : 0.034769 py : 0.020869 dz2 : -0.001372 d : 0.003149 dxz : 0.002703 dyz : -0.000125 dx2y2 : 0.001503 dxy : 0.000440 f0 : -0.000224 f : -0.000611 f+1 : -0.000217 f-1 : -0.000364 f+2 : 0.000071 f-2 : 0.000139 f+3 : 0.000009 f-3 : -0.000025 2 C s : 0.072137 s : 0.072137 pz : 0.722992 p : 0.778853 px : 0.035082 py : 0.020779 dz2 : -0.001372 d : 0.003142 dxz : 0.002694 dyz : -0.000120 dx2y2 : 0.001504 dxy : 0.000437 f0 : -0.000224 f : -0.000612 f+1 : -0.000216 f-1 : -0.000364 f+2 : 0.000070 f-2 : 0.000139 f+3 : 0.000007 f-3 : -0.000023 3 C s : 0.001817 s : 0.001817 pz : 0.092881 p : 0.075904 px : -0.005436 py : -0.011542 dz2 : -0.000118 d : 0.020002 dxz : 0.008695 dyz : 0.009718 dx2y2 : 0.001123 dxy : 0.000584 f0 : 0.000014 f : 0.000844 f+1 : -0.000071 f-1 : -0.000050 f+2 : 0.000649 f-2 : 0.000203 f+3 : 0.000022 f-3 : 0.000076 4 C s : 0.001817 s : 0.001817 pz : 0.092243 p : 0.075208 px : -0.005589 py : -0.011445 dz2 : -0.000120 d : 0.020021 dxz : 0.008818 dyz : 0.009612 dx2y2 : 0.001125 dxy : 0.000587 f0 : 0.000015 f : 0.000846 f+1 : -0.000071 f-1 : -0.000050 f+2 : 0.000643 f-2 : 0.000210 f+3 : 0.000022 f-3 : 0.000077 5 H s : 0.020665 s : 0.020665 pz : 0.000190 p : 0.000871 px : -0.000074 py : 0.000755 6 H s : -0.017882 s : -0.017882 pz : 0.004249 p : 0.005277 px : 0.000803 py : 0.000225 7 H s : -0.017902 s : -0.017902 pz : 0.004247 p : 0.005277 px : 0.000808 py : 0.000221 8 H s : -0.005194 s : -0.005194 pz : 0.000782 p : 0.000822 px : -0.000023 py : 0.000063 9 H s : -0.005158 s : -0.005158 pz : 0.000777 p : 0.000817 px : -0.000024 py : 0.000064 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 N : -0.069836 0.200540 1 C : -0.184877 0.710036 2 C : -0.184876 0.709803 3 C : -0.206731 0.162179 4 C : -0.206735 0.161721 5 H : 0.199774 0.027851 6 H : 0.156513 0.013805 7 H : 0.156524 0.013788 8 H : 0.170118 0.000139 9 H : 0.170127 0.000138 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 N s : 2.992462 s : 2.992462 pz : 1.422911 p : 3.835956 px : 1.191757 py : 1.221288 dz2 : 0.015082 d : 0.224489 dxz : 0.031224 dyz : 0.051068 dx2y2 : 0.064060 dxy : 0.063056 f0 : 0.001953 f : 0.016929 f+1 : 0.001569 f-1 : 0.001025 f+2 : 0.001938 f-2 : 0.002392 f+3 : 0.005238 f-3 : 0.002815 1 C s : 2.816535 s : 2.816535 pz : 0.921323 p : 2.887790 px : 0.964525 py : 1.001941 dz2 : 0.030767 d : 0.424889 dxz : 0.067049 dyz : 0.073018 dx2y2 : 0.124582 dxy : 0.129472 f0 : 0.006402 f : 0.055664 f+1 : 0.003521 f-1 : 0.004239 f+2 : 0.003748 f-2 : 0.010552 f+3 : 0.014039 f-3 : 0.013163 2 C s : 2.816495 s : 2.816495 pz : 0.921328 p : 2.887798 px : 0.965096 py : 1.001374 dz2 : 0.030757 d : 0.424916 dxz : 0.066877 dyz : 0.073227 dx2y2 : 0.124911 dxy : 0.129143 f0 : 0.006405 f : 0.055668 f+1 : 0.003505 f-1 : 0.004253 f+2 : 0.003684 f-2 : 0.010616 f+3 : 0.013936 f-3 : 0.013269 3 C s : 2.772762 s : 2.772762 pz : 0.896459 p : 2.992931 px : 1.085893 py : 1.010580 dz2 : 0.027792 d : 0.393618 dxz : 0.057086 dyz : 0.048944 dx2y2 : 0.097837 dxy : 0.161960 f0 : 0.003497 f : 0.047420 f+1 : 0.004093 f-1 : 0.003642 f+2 : 0.008711 f-2 : 0.001542 f+3 : 0.008791 f-3 : 0.017144 4 C s : 2.772742 s : 2.772742 pz : 0.896424 p : 2.992912 px : 1.086053 py : 1.010435 dz2 : 0.027782 d : 0.393656 dxz : 0.057446 dyz : 0.048608 dx2y2 : 0.097784 dxy : 0.162036 f0 : 0.003497 f : 0.047426 f+1 : 0.004094 f-1 : 0.003641 f+2 : 0.008657 f-2 : 0.001600 f+3 : 0.008764 f-3 : 0.017174 5 H s : 0.693126 s : 0.693126 pz : 0.048654 p : 0.107100 px : 0.016992 py : 0.041454 6 H s : 0.777851 s : 0.777851 pz : 0.021821 p : 0.065636 px : 0.031105 py : 0.012710 7 H s : 0.777841 s : 0.777841 pz : 0.021829 p : 0.065635 px : 0.031184 py : 0.012622 8 H s : 0.769399 s : 0.769399 pz : 0.013631 p : 0.060483 px : 0.019368 py : 0.027484 9 H s : 0.769396 s : 0.769396 pz : 0.013628 p : 0.060477 px : 0.019244 py : 0.027605 SPIN 0 N s : 0.009325 s : 0.009325 pz : 0.107830 p : 0.122605 px : -0.003648 py : 0.018424 dz2 : 0.000583 d : 0.063816 dxz : 0.028558 dyz : 0.029448 dx2y2 : 0.002827 dxy : 0.002401 f0 : 0.001243 f : 0.004794 f+1 : 0.000038 f-1 : 0.000190 f+2 : 0.000779 f-2 : 0.002133 f+3 : 0.000252 f-3 : 0.000159 1 C s : 0.030205 s : 0.030205 pz : 0.615199 p : 0.657448 px : 0.030840 py : 0.011410 dz2 : 0.000071 d : 0.019963 dxz : 0.020901 dyz : -0.000967 dx2y2 : 0.000629 dxy : -0.000672 f0 : 0.001522 f : 0.002420 f+1 : -0.000180 f-1 : -0.000390 f+2 : 0.000447 f-2 : 0.000741 f+3 : -0.000016 f-3 : 0.000295 2 C s : 0.030175 s : 0.030175 pz : 0.614878 p : 0.657291 px : 0.031075 py : 0.011337 dz2 : 0.000055 d : 0.019923 dxz : 0.020904 dyz : -0.000982 dx2y2 : 0.000631 dxy : -0.000684 f0 : 0.001522 f : 0.002415 f+1 : -0.000179 f-1 : -0.000391 f+2 : 0.000450 f-2 : 0.000735 f+3 : -0.000019 f-3 : 0.000296 3 C s : 0.001410 s : 0.001410 pz : 0.088120 p : 0.085561 px : -0.001034 py : -0.001525 dz2 : 0.000451 d : 0.067861 dxz : 0.026942 dyz : 0.037134 dx2y2 : 0.002308 dxy : 0.001026 f0 : 0.000640 f : 0.007347 f+1 : -0.000072 f-1 : 0.000088 f+2 : 0.004715 f-2 : 0.001393 f+3 : 0.000203 f-3 : 0.000380 4 C s : 0.001395 s : 0.001395 pz : 0.087622 p : 0.085040 px : -0.001083 py : -0.001499 dz2 : 0.000445 d : 0.067929 dxz : 0.027321 dyz : 0.036807 dx2y2 : 0.002316 dxy : 0.001041 f0 : 0.000641 f : 0.007357 f+1 : -0.000072 f-1 : 0.000087 f+2 : 0.004670 f-2 : 0.001443 f+3 : 0.000204 f-3 : 0.000381 5 H s : 0.023874 s : 0.023874 pz : 0.004155 p : 0.003977 px : -0.000365 py : 0.000188 6 H s : -0.003743 s : -0.003743 pz : 0.014693 p : 0.017548 px : 0.002370 py : 0.000486 7 H s : -0.003759 s : -0.003759 pz : 0.014688 p : 0.017547 px : 0.002382 py : 0.000476 8 H s : -0.002395 s : -0.002395 pz : 0.002389 p : 0.002534 px : 0.000026 py : 0.000120 9 H s : -0.002381 s : -0.002381 pz : 0.002376 p : 0.002519 px : 0.000022 py : 0.000121 ***************************** * 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 7.3237 7.0000 -0.3237 3.0825 3.0435 0.0390 1 C 6.0681 6.0000 -0.0681 3.8444 3.2115 0.6328 2 C 6.0680 6.0000 -0.0680 3.8445 3.2121 0.6325 3 C 6.1629 6.0000 -0.1629 4.0576 4.0474 0.0102 4 C 6.1631 6.0000 -0.1631 4.0579 4.0479 0.0100 5 H 0.7713 1.0000 0.2287 0.9296 0.9290 0.0006 6 H 0.8642 1.0000 0.1358 0.9663 0.9659 0.0004 7 H 0.8642 1.0000 0.1358 0.9663 0.9659 0.0004 8 H 0.8573 1.0000 0.1427 0.9714 0.9714 0.0000 9 H 0.8573 1.0000 0.1427 0.9714 0.9714 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0484 B( 0-N , 2-C ) : 1.0485 B( 0-N , 5-H ) : 0.9233 B( 1-C , 3-C ) : 1.1042 B( 1-C , 6-H ) : 0.9669 B( 2-C , 4-C ) : 1.1048 B( 2-C , 7-H ) : 0.9669 B( 3-C , 4-C ) : 1.9522 B( 3-C , 8-H ) : 0.9242 B( 4-C , 9-H ) : 0.9242 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 6 sec Total time .... 6.569 sec Sum of individual times .... 5.553 sec ( 84.5%) SCF preparation .... 0.639 sec ( 9.7%) Fock matrix formation .... 4.654 sec ( 70.8%) Startup .... 0.015 sec ( 0.3% of F) Split-RI-J .... 0.149 sec ( 3.2% of F) Chain of spheres X .... 3.711 sec ( 79.7% of F) XC integration .... 1.606 sec ( 34.5% of F) XC Preparation .... 0.063 sec ( 4.0% of XC) XC Prescreening .... 0.087 sec ( 5.4% of XC) Basis function eval. .... 0.894 sec ( 55.7% of XC) Density eval. .... 0.118 sec ( 7.4% of XC) XC-Functional eval. .... 0.028 sec ( 1.7% of XC) XC-Potential eval. .... 0.224 sec ( 13.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.029 sec ( 0.4%) Total Energy calculation .... 0.014 sec ( 0.2%) Population analysis .... 0.060 sec ( 0.9%) Orbital Transformation .... 0.032 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.035 sec ( 0.5%) SOSCF solution .... 0.090 sec ( 1.4%) Finished LeanSCF after 6.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -210.052717540322 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... geom+sp.gbw Number of atoms ... 10 Number of basis functions ... 205 Max core memory ... 8000 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 ... 0.000404 -0.136688 0.088815 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 : 3 Irrep : 0 Energy : -210.0527175403216802 Eh Basis : AO X Y Z Electronic contribution: 0.001220711 -0.392036671 0.254081841 Nuclear contribution : -0.000838301 0.355624585 -0.162057590 ----------------------------------------- Total Dipole Moment : 0.000382410 -0.036412086 0.092024251 ----------------------------------------- Magnitude (a.u.) : 0.098966908 Magnitude (Debye) : 0.251553889 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.305765 0.269960 0.144910 Rotational constants in MHz : 9166.592101 8093.198023 4344.305508 Dipole components along the rotational axes: x,y,z [a.u.] : -0.039714 0.000249 0.090649 x,y,z [Debye]: -0.100945 0.000634 0.230411 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 9.9 MB ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (12-process run) ---------------------------------------------------------------------------- Number of atoms ... 10 Central differences ... used Translation invariance ... used Number of displacements ... 60 - 6 Numerical increment ... 5.000e-03 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >geom+sp.lastscf Integral program output ... >geom+sp.lastint Gradient program output ... >geom+sp.lastgrad Dipole moment program output ... >geom+sp.lastmom List of participating nodes ... geom+sp.hostnames << Calculating gradient on displaced geometry 2 (of 54) >> << Calculating gradient on displaced geometry 1 (of 54) >> << Calculating gradient on displaced geometry 5 (of 54) >> << Calculating gradient on displaced geometry 4 (of 54) >> << Calculating gradient on displaced geometry 3 (of 54) >> << Calculating gradient on displaced geometry 7 (of 54) >> << Calculating gradient on displaced geometry 8 (of 54) >> << Calculating gradient on displaced geometry 12 (of 54) >> << Calculating gradient on displaced geometry 10 (of 54) >> << Calculating gradient on displaced geometry 11 (of 54) >> << Calculating gradient on displaced geometry 9 (of 54) >> << Calculating gradient on displaced geometry 6 (of 54) >> << Calculating gradient on displaced geometry 13 (of 54) >> << Calculating gradient on displaced geometry 14 (of 54) >> << Calculating gradient on displaced geometry 15 (of 54) >> << Calculating gradient on displaced geometry 16 (of 54) >> << Calculating gradient on displaced geometry 17 (of 54) >> << Calculating gradient on displaced geometry 18 (of 54) >> << Calculating gradient on displaced geometry 19 (of 54) >> << Calculating gradient on displaced geometry 20 (of 54) >> << Calculating gradient on displaced geometry 21 (of 54) >> << Calculating gradient on displaced geometry 22 (of 54) >> << Calculating gradient on displaced geometry 23 (of 54) >> << Calculating gradient on displaced geometry 24 (of 54) >> << Calculating gradient on displaced geometry 25 (of 54) >> << Calculating gradient on displaced geometry 26 (of 54) >> << Calculating gradient on displaced geometry 27 (of 54) >> << Calculating gradient on displaced geometry 28 (of 54) >> << Calculating gradient on displaced geometry 29 (of 54) >> << Calculating gradient on displaced geometry 30 (of 54) >> << Calculating gradient on displaced geometry 31 (of 54) >> << Calculating gradient on displaced geometry 32 (of 54) >> << Calculating gradient on displaced geometry 33 (of 54) >> << Calculating gradient on displaced geometry 34 (of 54) >> << Calculating gradient on displaced geometry 35 (of 54) >> << Calculating gradient on displaced geometry 36 (of 54) >> << Calculating gradient on displaced geometry 37 (of 54) >> << Calculating gradient on displaced geometry 38 (of 54) >> << Calculating gradient on displaced geometry 39 (of 54) >> << Calculating gradient on displaced geometry 40 (of 54) >> << Calculating gradient on displaced geometry 41 (of 54) >> << Calculating gradient on displaced geometry 42 (of 54) >> << Calculating gradient on displaced geometry 43 (of 54) >> << Calculating gradient on displaced geometry 44 (of 54) >> << Calculating gradient on displaced geometry 45 (of 54) >> << Calculating gradient on displaced geometry 46 (of 54) >> << Calculating gradient on displaced geometry 47 (of 54) >> << Calculating gradient on displaced geometry 48 (of 54) >> << Calculating gradient on displaced geometry 49 (of 54) >> << Calculating gradient on displaced geometry 50 (of 54) >> << Calculating gradient on displaced geometry 51 (of 54) >> << Calculating gradient on displaced geometry 52 (of 54) >> << Calculating gradient on displaced geometry 53 (of 54) >> << Calculating gradient on displaced geometry 54 (of 54) >> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 155.37 cm**-1 7: 333.03 cm**-1 8: 459.23 cm**-1 9: 535.93 cm**-1 10: 678.87 cm**-1 11: 760.36 cm**-1 12: 798.16 cm**-1 13: 829.04 cm**-1 14: 853.24 cm**-1 15: 947.84 cm**-1 16: 1033.71 cm**-1 17: 1062.91 cm**-1 18: 1124.02 cm**-1 19: 1135.62 cm**-1 20: 1275.43 cm**-1 21: 1316.30 cm**-1 22: 1393.31 cm**-1 23: 1394.28 cm**-1 24: 1648.79 cm**-1 25: 3193.90 cm**-1 26: 3195.23 cm**-1 27: 3242.72 cm**-1 28: 3264.45 cm**-1 29: 3533.83 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.000492 -0.019926 -0.000097 0.003739 -0.000130 -0.004194 1 0.008043 0.000506 0.088441 -0.002856 0.093878 0.129429 2 -0.197636 0.001196 0.010858 -0.001014 0.080148 0.074355 3 0.008589 0.046199 -0.053390 -0.085142 -0.030816 -0.067418 4 0.008758 0.049386 -0.018163 -0.089785 -0.013393 -0.018234 5 0.161257 -0.024102 0.090893 0.242396 -0.028941 -0.099882 6 -0.007500 0.047470 0.051031 -0.088132 0.029955 0.062431 7 0.008016 -0.049401 -0.015122 0.090685 -0.012200 -0.006238 8 0.161111 0.024503 0.086724 -0.245648 -0.029213 -0.097101 9 0.000883 -0.014942 0.003722 0.056718 -0.002111 -0.001330 10 -0.002523 -0.043574 -0.025712 0.042235 -0.021915 -0.045953 11 -0.063331 -0.097942 -0.018382 -0.263939 -0.067165 0.082678 12 -0.000984 -0.015426 -0.002016 0.057302 0.002815 0.011575 13 -0.001660 0.042692 -0.027210 -0.041442 -0.022415 -0.039923 14 -0.060794 0.098222 -0.017865 0.265047 -0.064913 0.087461 15 -0.000085 -0.074560 0.003342 0.246701 0.002498 0.000999 16 -0.175712 -0.001116 -0.284648 0.011760 -0.245084 -0.175680 17 -0.424072 -0.000328 -0.472886 0.018533 -0.352384 -0.323517 18 -0.122715 -0.148883 0.139772 0.082165 -0.053722 -0.165693 19 -0.033523 -0.048302 0.063549 -0.080789 -0.149451 -0.142165 20 0.560941 0.621934 -0.545137 -0.264193 0.173872 0.315569 21 0.119448 -0.155502 -0.135971 0.084807 0.052556 0.153159 22 -0.032155 0.051073 0.062285 0.080498 -0.147138 -0.132719 23 0.546767 -0.645828 -0.525607 0.279736 0.170159 0.299181 24 -0.002020 -0.046616 0.018819 0.124560 0.025966 0.081149 25 -0.011448 -0.071474 -0.020786 0.081321 0.036154 -0.019160 26 -0.154776 -0.211938 -0.149424 -0.456768 0.582948 -0.485322 27 0.000438 -0.051834 -0.016844 0.115864 -0.023608 -0.073984 28 -0.008959 0.073475 -0.022139 -0.073287 0.034191 -0.013924 29 -0.144742 0.211425 -0.142354 0.462339 0.578425 -0.519270 12 13 14 15 16 17 0 -0.209817 0.010703 0.068395 0.010688 0.003140 0.001597 1 0.000357 0.111612 -0.007729 0.002522 0.207404 0.072603 2 -0.015914 -0.097539 0.002758 0.001658 -0.023363 -0.039074 3 -0.136556 -0.164676 -0.061376 -0.016376 0.176111 0.014860 4 -0.255752 0.025296 -0.082388 -0.021455 0.031903 -0.102545 5 -0.051846 0.034642 -0.062770 -0.009325 -0.000289 0.017496 6 -0.107141 0.170713 -0.076058 -0.017456 -0.187180 -0.017006 7 0.260891 0.012911 0.082299 0.021051 0.030949 -0.102956 8 0.072725 0.036141 0.063041 0.005034 0.001852 0.018662 9 0.259280 -0.017876 0.011158 0.004287 -0.000606 -0.023983 10 -0.237309 -0.096701 0.146844 0.027866 -0.132446 0.093865 11 0.037710 -0.009596 -0.010067 0.115806 0.005503 0.006096 12 0.255562 -0.003438 0.009479 0.005488 0.007327 0.024301 13 0.219328 -0.131126 -0.137393 -0.029137 -0.125619 0.092197 14 -0.050505 -0.007837 0.009077 -0.113323 0.007299 0.007083 15 0.007792 0.002548 0.141333 0.055060 0.008064 0.004068 16 0.083152 0.642074 -0.025325 -0.003456 0.311994 0.207267 17 0.087599 0.568786 -0.019397 -0.003995 0.101134 0.137719 18 -0.293417 -0.122208 -0.097922 -0.024095 0.197363 0.227335 19 -0.061999 -0.031331 -0.337881 -0.055186 -0.005738 -0.611264 20 0.161397 -0.037250 0.305272 0.047839 0.016701 -0.045607 21 -0.283647 0.139406 -0.111563 -0.023882 -0.209774 -0.229078 22 0.074929 -0.002433 0.352990 0.044255 -0.000179 -0.612787 23 -0.211625 -0.049256 -0.311609 -0.035417 0.006913 -0.050269 24 0.175018 0.208222 0.253405 0.064506 -0.375713 0.000343 25 -0.292412 0.080906 0.345211 0.028307 -0.432701 0.119527 26 0.179608 0.120497 0.206937 -0.693191 0.022414 -0.039191 27 0.078953 -0.194665 0.256058 0.066548 0.388240 -0.003082 28 0.344390 0.019293 -0.339158 -0.029006 -0.429330 0.120006 29 -0.092160 0.116914 -0.210956 0.683269 0.006315 -0.047570 18 19 20 21 22 23 0 0.189547 0.060291 0.042923 0.033178 -0.015521 0.128905 1 -0.011641 0.017563 -0.000690 -0.000039 -0.120382 -0.008174 2 -0.000398 0.001071 0.000117 -0.000138 -0.003690 -0.000229 3 -0.184252 0.055911 -0.076589 0.005116 -0.038062 -0.041467 4 0.061808 0.044608 0.110342 0.004815 0.202741 -0.020479 5 -0.019570 -0.005771 0.011184 0.015375 -0.004722 0.016893 6 -0.084077 -0.134327 -0.078504 0.004976 0.047037 -0.035804 7 -0.081318 -0.001349 -0.108697 -0.004543 0.196248 0.048464 8 0.019043 0.006685 -0.011230 -0.015155 -0.000454 -0.017309 9 -0.006190 0.057992 0.045952 -0.058057 -0.023312 0.023110 10 -0.028876 -0.071187 -0.055137 -0.116607 -0.067183 0.023742 11 -0.002484 0.001925 0.013651 0.001598 0.012526 -0.000248 12 0.045121 -0.051564 0.041285 -0.059869 0.018154 0.026289 13 0.083959 -0.042063 0.052649 0.116271 -0.061593 -0.033154 14 0.000360 0.002700 -0.013452 -0.001420 0.012800 0.001894 15 0.583412 0.196463 -0.151655 -0.319766 0.107462 -0.913014 16 0.000611 -0.006157 -0.002696 -0.002161 -0.193035 -0.016020 17 0.013259 -0.028688 -0.001823 -0.000458 -0.076549 -0.005212 18 -0.325179 0.036770 0.224626 0.017587 0.288988 -0.103323 19 0.349072 0.112810 -0.630852 0.032339 -0.585681 0.096754 20 0.044543 0.003259 -0.044435 -0.036870 -0.045303 0.028499 21 -0.192621 -0.209926 0.216182 0.013338 -0.258471 -0.140343 22 -0.324442 -0.148314 0.627789 -0.039826 -0.557936 -0.175834 23 -0.038031 -0.014813 0.044916 0.036600 -0.038950 -0.033806 24 -0.245836 0.563673 -0.017681 0.561133 -0.039906 -0.152953 25 -0.203698 0.298680 -0.112301 0.349516 -0.093939 -0.110240 26 0.024629 -0.015894 0.008691 -0.012860 -0.011088 -0.009488 27 0.279740 -0.566992 -0.059371 0.551593 0.072136 -0.149492 28 -0.083658 0.332914 0.137708 -0.338558 -0.116384 0.097607 29 -0.007290 -0.024745 -0.010800 0.010769 -0.016937 0.008545 24 25 26 27 28 29 0 0.000127 -0.000438 0.001860 0.000474 -0.000300 0.000188 1 -0.003756 0.000333 0.000120 0.000257 0.000501 -0.058505 2 0.007270 0.000228 0.000041 -0.000182 0.000139 0.043447 3 0.061868 0.066423 -0.038556 0.003021 0.005958 0.000642 4 0.009625 0.026156 -0.014821 0.002424 0.004119 0.001027 5 0.003504 0.021483 -0.012456 0.001532 0.001232 0.000305 6 -0.062064 -0.039929 -0.065843 0.001809 -0.005208 -0.000658 7 0.007772 0.015651 0.025249 -0.001753 0.004475 0.001051 8 0.003945 0.012872 0.021281 -0.001134 0.001154 0.000198 9 -0.477530 -0.005409 0.002108 0.037384 0.043070 -0.000022 10 -0.061410 0.003207 -0.001611 -0.049849 -0.047205 0.000644 11 -0.002941 0.000664 -0.000158 0.003050 0.002867 0.000156 12 0.477382 0.003288 0.003590 0.033538 -0.045638 0.000198 13 -0.058016 0.001562 0.002012 0.045980 -0.051601 0.000990 14 -0.003087 0.000513 0.000482 -0.002819 0.003322 0.000074 15 0.000918 0.002029 -0.008421 0.000107 -0.000059 -0.002221 16 -0.048070 -0.005434 -0.001652 -0.002710 0.002990 0.783531 17 -0.052760 0.003420 0.000903 0.002248 -0.002979 -0.616972 18 0.009806 -0.755089 0.449511 -0.039057 -0.055652 -0.001924 19 0.192906 -0.290295 0.171969 -0.019149 -0.025339 -0.005749 20 -0.014713 -0.271945 0.163472 -0.017409 -0.018426 0.000508 21 -0.008690 0.448570 0.757877 -0.025269 0.048717 0.002016 22 0.197680 -0.170099 -0.286215 0.012979 -0.022457 -0.005673 23 -0.013951 -0.160560 -0.274127 0.012517 -0.016888 0.000336 24 0.095319 0.049964 -0.017169 -0.440489 -0.408281 0.000327 25 0.463703 -0.057817 0.019062 0.582530 0.531780 0.000619 26 -0.014670 0.001992 -0.002228 -0.033044 -0.030975 0.000835 27 -0.095023 -0.029805 -0.031570 -0.404513 0.441099 -0.002723 28 0.461728 -0.035967 -0.033862 -0.539099 0.581003 -0.003975 29 -0.021858 0.000530 0.002400 0.030707 -0.034851 0.002823 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 155.37 0.000837 4.23 0.001680 (-0.001128 -0.040916 -0.002221) 7: 333.03 0.009430 47.65 0.008836 (-0.093981 0.001129 -0.001506) 8: 459.23 0.020524 103.72 0.013947 ( 0.001673 -0.037175 -0.112082) 9: 535.93 0.007903 39.94 0.004602 ( 0.067798 0.001874 0.001415) 10: 678.87 0.012576 63.55 0.005781 ( 0.000497 -0.066853 0.036214) 11: 760.36 0.012760 64.48 0.005237 ( 0.000053 -0.057782 -0.043568) 12: 798.16 0.000157 0.79 0.000061 (-0.000700 0.006908 0.003622) 13: 829.04 0.012061 60.95 0.004540 (-0.000106 0.058729 0.033026) 14: 853.24 0.000238 1.20 0.000087 ( 0.008919 -0.002561 -0.001002) 15: 947.84 0.000097 0.49 0.000032 (-0.005631 -0.000148 -0.000422) 16: 1033.71 0.001179 5.96 0.000356 ( 0.000235 -0.017803 0.006241) 17: 1062.91 0.000197 0.99 0.000058 (-0.000299 -0.007063 -0.002790) 18: 1124.02 0.003098 15.66 0.000860 (-0.029317 -0.000556 0.000606) 19: 1135.62 0.000656 3.31 0.000180 (-0.012977 0.002983 -0.001689) 20: 1275.43 0.001963 9.92 0.000480 (-0.021913 0.000392 -0.000220) 21: 1316.30 0.000018 0.09 0.000004 ( 0.001771 -0.001025 0.000098) 22: 1393.31 0.000456 2.30 0.000102 ( 0.004107 0.009227 -0.000183) 23: 1394.28 0.008155 41.21 0.001825 (-0.042710 0.001004 -0.000041) 24: 1648.79 0.000216 1.09 0.000041 (-0.000094 -0.004965 0.004017) 25: 3193.90 0.000940 4.75 0.000092 ( 0.006599 0.005935 0.003613) 26: 3195.23 0.007152 36.14 0.000698 (-0.026379 0.001331 0.000940) 27: 3242.72 0.000031 0.15 0.000003 ( 0.001561 -0.000622 0.000347) 28: 3264.45 0.000560 2.83 0.000054 ( 0.001206 -0.007212 0.000280) 29: 3533.83 0.004041 20.42 0.000357 (-0.000042 0.013293 -0.013422) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 6 The total number of vibrations considered is 24 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 67.09 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 155.37 E(vib) ... 0.40 freq. 333.03 E(vib) ... 0.24 freq. 459.23 E(vib) ... 0.16 freq. 535.93 E(vib) ... 0.12 freq. 678.87 E(vib) ... 0.08 freq. 760.36 E(vib) ... 0.06 freq. 798.16 E(vib) ... 0.05 freq. 829.04 E(vib) ... 0.04 freq. 853.24 E(vib) ... 0.04 freq. 947.84 E(vib) ... 0.03 freq. 1033.71 E(vib) ... 0.02 freq. 1062.91 E(vib) ... 0.02 freq. 1124.02 E(vib) ... 0.01 freq. 1135.62 E(vib) ... 0.01 freq. 1275.43 E(vib) ... 0.01 freq. 1316.30 E(vib) ... 0.01 freq. 1393.31 E(vib) ... 0.00 freq. 1394.28 E(vib) ... 0.00 freq. 1648.79 E(vib) ... 0.00 freq. 3193.90 E(vib) ... 0.00 freq. 3195.23 E(vib) ... 0.00 freq. 3242.72 E(vib) ... 0.00 freq. 3264.45 E(vib) ... 0.00 freq. 3533.83 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -210.05271665 Eh Zero point energy ... 0.07783489 Eh 48.84 kcal/mol Thermal vibrational correction ... 0.00208664 Eh 1.31 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -209.96996258 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00491919 Eh 3.09 kcal/mol Non-thermal (ZPE) correction 0.07783489 Eh 48.84 kcal/mol ----------------------------------------------------------------------- Total correction 0.08275408 Eh 51.93 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -209.96996258 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -209.96901837 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.305765 0.269960 0.144911 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.00322472 Eh 2.02 kcal/mol Rotational entropy ... 0.01160031 Eh 7.28 kcal/mol Translational entropy ... 0.01830598 Eh 11.49 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03416830 Eh 21.44 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01160031 Eh 7.28 kcal/mol| | sn= 2 | S(rot)= 0.01094585 Eh 6.87 kcal/mol| | sn= 3 | S(rot)= 0.01056302 Eh 6.63 kcal/mol| | sn= 4 | S(rot)= 0.01029140 Eh 6.46 kcal/mol| | sn= 5 | S(rot)= 0.01008071 Eh 6.33 kcal/mol| | sn= 6 | S(rot)= 0.00990856 Eh 6.22 kcal/mol| | sn= 7 | S(rot)= 0.00976302 Eh 6.13 kcal/mol| | sn= 8 | S(rot)= 0.00963694 Eh 6.05 kcal/mol| | sn= 9 | S(rot)= 0.00952573 Eh 5.98 kcal/mol| | sn=10 | S(rot)= 0.00942625 Eh 5.92 kcal/mol| | sn=11 | S(rot)= 0.00933626 Eh 5.86 kcal/mol| | sn=12 | S(rot)= 0.00925411 Eh 5.81 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00714962 Eh 4.49 kcal/mol| | Cinfv | S(rot)= 0.00780408 Eh 4.90 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -209.96901837 Eh Total entropy correction ... -0.03416830 Eh -21.44 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -210.00318667 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.04952998 Eh 31.08 kcal/mol -------------------------------- 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 geom+sp.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange Chem. Phys. 2009 356(1-3), 98-109 doi.org/10.1016/j.chemphys.2008.10.036 3. Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R. An improved chain of spheres for exchange algorithm J. Chem. Phys. 2021 155(10), 104109 doi.org/10.1063/5.0058766 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. Izsak, R.; Neese, F. An overlap fitted chain of spheres exchange method J. Chem. Phys. 2011 135 , 144105 doi.org/10.1063/1.3646921 2. Izsak, R.; Hansen, A.; Neese, F. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term Molec. Phys. 2012 110 , 2413-2417 doi.org/10.1080/00268976.2012.687466 3. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 4. Izsak, R.; Neese, F.; Klopper, W. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space J. Chem. Phys. 2013 139 , doi.org/10.1063/1.4819264 5. 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 6. 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 7. 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 ... 5419.293 sec (= 90.322 min) Startup calculation ... 31.621 sec (= 0.527 min) 0.6 % SCF iterations ... 308.635 sec (= 5.144 min) 5.7 % Property calculations ... 0.845 sec (= 0.014 min) 0.0 % SCF Gradient evaluation ... 163.324 sec (= 2.722 min) 3.0 % Geometry relaxation ... 0.141 sec (= 0.002 min) 0.0 % Numerical frequency calculation ... 4914.727 sec (= 81.912 min) 90.7 % $$$$$$$$$$$$$$$$ JOB NUMBER 2 $$$$$$$$$$$$$$ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 0.003300 -1.281654 0.036589 C -1.140944 -0.426489 0.095213 C 1.143172 -0.420612 0.094110 C -0.672021 0.966134 0.012981 C 0.667124 0.969519 0.012322 H 0.005628 -2.065166 0.677003 H -2.096402 -0.788653 -0.270849 H 2.100238 -0.777941 -0.272472 H -1.328161 1.824775 -0.035013 H 1.318853 1.831481 -0.036352 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 0.006236 -2.421976 0.069142 1 C 6.0000 0 12.011 -2.156071 -0.805948 0.179927 2 C 6.0000 0 12.011 2.160282 -0.794842 0.177842 3 C 6.0000 0 12.011 -1.269935 1.825729 0.024530 4 C 6.0000 0 12.011 1.260682 1.832126 0.023285 5 H 1.0000 0 1.008 0.010636 -3.902598 1.279351 6 H 1.0000 0 1.008 -3.961625 -1.490337 -0.511831 7 H 1.0000 0 1.008 3.968875 -1.470095 -0.514898 8 H 1.0000 0 1.008 -2.509861 3.448326 -0.066165 9 H 1.0000 0 1.008 2.492271 3.460997 -0.068695 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.429698190419 0.00000000 0.00000000 C 1 2 0 1.429688977986 106.03430457 0.00000000 C 2 1 3 1.471750755192 107.98051570 7.21305587 C 4 2 1 1.339149289014 108.72545690 355.42617062 H 1 2 3 1.011942283981 116.04095067 130.45260530 H 2 1 3 1.085386577885 119.41416411 158.83288917 H 3 1 2 1.085376329181 119.41744256 201.14149776 H 4 2 1 1.081706343684 124.07794119 175.57833441 H 5 4 2 1.081710406407 127.19523201 180.15585170 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.701738034055 0.00000000 0.00000000 C 1 2 0 2.701720625080 106.03430457 0.00000000 C 2 1 3 2.781205864705 107.98051570 7.21305587 C 4 2 1 2.530625408672 108.72545690 355.42617062 H 1 2 3 1.912293780059 116.04095067 130.45260530 H 2 1 3 2.051083381637 119.41416411 158.83288917 H 3 1 2 2.051064014392 119.41744256 201.14149776 H 4 2 1 2.044128746888 124.07794119 175.57833441 H 5 4 2 2.044136424321 127.19523201 180.15585170 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type N : 12s7p2d1f contracted to 6s4p2d1f pattern {621111/4111/11/1} Group 2 Type C : 12s7p2d1f contracted to 6s4p2d1f pattern {621111/4111/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5H basis set group => 3 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 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} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5H basis set group => 3 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 10 Number of basis functions ... 205 Number of shells ... 85 Maximum angular momentum ... 3 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 ... Long Range Mu parameter ... 3.000e-01 Scaling (regular/separated) ... 1.670e-01 8.330e-01 Robust (split-)RI terms used: metric (central integrals) ... YES density (r.h.s. integrals) ... YES potential (l.h.s. integrals) ... YES Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 300 # of shells in Aux-J ... 100 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 = 85 => 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 ... 3655 Shell pairs after pre-screening ... 3590 Total number of primitive shell pairs ... 9995 Primitive shell pairs kept ... 8226 la=0 lb=0: 988 shell pairs la=1 lb=0: 1107 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 450 shell pairs la=2 lb=1: 250 shell pairs la=2 lb=2: 55 shell pairs la=3 lb=0: 225 shell pairs la=3 lb=1: 125 shell pairs la=3 lb=2: 50 shell pairs la=3 lb=3: 15 shell pairs Checking whether 4 symmetric matrices of dimension 205 fit in memory :Max Core in MB = 8000.00 MB in use = 7.77 MB left = 7992.23 MB needed = 0.64 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 157.074580904988 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.133e-06 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.003 sec Total time needed ... 0.009 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 47842 Total number of batches ... 752 Average number of points per batch ... 63 Average number of grid points per atom ... 4784 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 3.816 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) 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 ... on 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 ... 6140 Total number of batches ... 51 Average number of points per batch ... 120 Average number of grid points per atom ... 614 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on 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 ... 14706 Total number of batches ... 121 Average number of points per batch ... 121 Average number of grid points per atom ... 1471 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on 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 ... 31759 Total number of batches ... 253 Average number of points per batch ... 125 Average number of grid points per atom ... 3176 UseSFitting ... on Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 16.4 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... WB97X-V Correlation Functional Correlation .... WB97X-V Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.167000 Scaling of DF-GGA-X ScalDFX .... 0.000000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange .... 0.833000 Range separation parameter mu (erf(mu*r12)/r12) .... 0.300000 NL short-range parameter .... 6.000000 NL long-range parameter .... 0.010000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 300 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... geom+sp_job2 Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 36 Basis Dimension Dim .... 205 Nuclear Repulsion ENuc .... 157.0745809050 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 .... off 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: geom+sp.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (geom+sp_job2.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.1 MB ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -210.2601214699724892 0.00e+00 2.48e-03 3.76e-02 2.98e-02 0.700 1.0 2 -210.2646388722735651 -4.52e-03 2.51e-03 3.65e-02 1.68e-02 0.700 0.6 ***Turning on AO-DIIS*** 3 -210.2676874422334663 -3.05e-03 2.16e-03 3.02e-02 1.43e-02 0.700 0.6 4 -210.2700986629060935 -2.41e-03 6.07e-03 8.06e-02 1.20e-02 0.000 0.6 5 -210.2780354768411257 -7.94e-03 1.03e-03 7.77e-03 5.94e-03 0.000 0.6 6 -210.2790005319157558 -9.65e-04 5.30e-04 3.37e-03 3.53e-03 0.000 0.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -210.2794282862977866 -4.28e-04 3.45e-04 2.08e-03 2.30e-03 0.6 *** Restarting incremental Fock matrix formation *** 8 -210.2796453773542567 -2.17e-04 1.53e-04 8.28e-04 1.64e-03 1.0 9 -210.2796948914245831 -4.95e-05 2.65e-04 1.48e-03 1.10e-03 0.9 10 -210.2797282181988408 -3.33e-05 6.62e-05 3.63e-04 5.12e-04 0.9 11 -210.2797322614686664 -4.04e-06 3.06e-05 1.82e-04 2.78e-04 0.8 12 -210.2797334642428382 -1.20e-06 8.31e-06 6.59e-05 4.03e-05 0.8 13 -210.2797335111235952 -4.69e-08 3.36e-06 2.46e-05 3.01e-05 0.8 14 -210.2797335531284943 -4.20e-08 2.92e-06 2.37e-05 9.01e-06 0.7 15 -210.2797335585800056 -5.45e-09 5.39e-06 5.18e-05 4.78e-06 0.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** ------------------ NL GRID GENERATION ------------------ General Integration Accuracy IntAcc ... 4.004 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 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 ... 15716 Total number of batches ... 249 Average number of points per batch ... 63 Average number of grid points per atom ... 1572 Final grid set up in 0.1 sec ------------------------------------------------------------------------------- post-SCF DFT-NL dispersion correction ------------------------------------------------------------------------------- SCF Energy: -210.279733556 NL Energy: 0.139076940 SC+NL Energy: -210.140656616 NL done in : 0.1 sec ------------------------------------------------------------------------------- Recomputing exchange energy using gridx3 ... done ( 1.329 sec) Old exchange energy : -9.510853347 Eh New exchange energy : -9.510847838 Eh Exchange energy change after final integration : 0.000005509 Eh Total energy after final integration : -210.140651107 Eh **** ENERGY FILE WAS UPDATED (geom+sp_job2.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -210.14065110668167 Eh -5718.21783 eV Components: Nuclear Repulsion : 157.07458090498761 Eh 4274.21664 eV Electronic Energy : -367.35431446085443 Eh -9996.21909 eV One Electron Energy: -593.25922327212311 Eh -16143.40418 eV Two Electron Energy: 225.90490881126871 Eh 6147.18509 eV Virial components: Potential Energy : -419.07215482706516 Eh -11403.53308 eV Kinetic Energy : 208.93150372038349 Eh 5685.31525 eV Virial Ratio : 2.00578729088130 DFT components: N(Alpha) : 18.000036461794 electrons N(Beta) : 18.000036461914 electrons N(Total) : 36.000072923708 electrons E(X) : -19.486747771918 Eh E(C) : -1.473794827074 Eh NL Energy, E(C,NL) : 0.139076940126 Eh E(XC) : -20.821465658867 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.4515e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.1794e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.3920e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3001e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.7809e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9119e-05 Tolerance : 1.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.462558 -393.5462 1 1.0000 -10.304259 -280.3931 2 1.0000 -10.304220 -280.3921 3 1.0000 -10.269513 -279.4476 4 1.0000 -10.268711 -279.4258 5 1.0000 -1.088437 -29.6179 6 1.0000 -0.913759 -24.8647 7 1.0000 -0.829286 -22.5660 8 1.0000 -0.717013 -19.5109 9 1.0000 -0.673045 -18.3145 10 1.0000 -0.648225 -17.6391 11 1.0000 -0.560528 -15.2528 12 1.0000 -0.519304 -14.1310 13 1.0000 -0.515901 -14.0384 14 1.0000 -0.475884 -12.9495 15 1.0000 -0.471164 -12.8210 16 1.0000 -0.369958 -10.0671 17 1.0000 -0.296348 -8.0640 18 0.0000 0.039887 1.0854 19 0.0000 0.047073 1.2809 20 0.0000 0.059893 1.6298 21 0.0000 0.064464 1.7541 22 0.0000 0.079630 2.1668 23 0.0000 0.081177 2.2089 24 0.0000 0.088674 2.4130 25 0.0000 0.107955 2.9376 26 0.0000 0.109198 2.9714 27 0.0000 0.110485 3.0064 28 0.0000 0.115651 3.1470 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -14.462559 -393.5462 1 1.0000 -10.304259 -280.3931 2 1.0000 -10.304220 -280.3921 3 1.0000 -10.269512 -279.4476 4 1.0000 -10.268711 -279.4258 5 1.0000 -1.088438 -29.6179 6 1.0000 -0.913759 -24.8646 7 1.0000 -0.829286 -22.5660 8 1.0000 -0.717013 -19.5109 9 1.0000 -0.673044 -18.3145 10 1.0000 -0.648225 -17.6391 11 1.0000 -0.560529 -15.2528 12 1.0000 -0.519304 -14.1310 13 1.0000 -0.515901 -14.0384 14 1.0000 -0.475884 -12.9495 15 1.0000 -0.471164 -12.8210 16 1.0000 -0.369959 -10.0671 17 1.0000 -0.296348 -8.0640 18 0.0000 0.039886 1.0853 19 0.0000 0.047072 1.2809 20 0.0000 0.059894 1.6298 21 0.0000 0.064463 1.7541 22 0.0000 0.079629 2.1668 23 0.0000 0.081168 2.2087 24 0.0000 0.088674 2.4129 25 0.0000 0.107951 2.9375 26 0.0000 0.109197 2.9714 27 0.0000 0.110485 3.0064 28 0.0000 0.115651 3.1470 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 N : -0.244597 -0.000027 1 C : -0.099951 0.000003 2 C : -0.099840 0.000013 3 C : -0.179463 0.000031 4 C : -0.179675 -0.000019 5 H : 0.246781 0.000001 6 H : 0.144408 0.000001 7 H : 0.144414 0.000002 8 H : 0.133959 -0.000003 9 H : 0.133964 -0.000004 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: -0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 N s : 3.443410 s : 3.443410 pz : 1.408539 p : 3.729242 px : 1.106532 py : 1.214170 dz2 : 0.004371 d : 0.068256 dxz : 0.021273 dyz : 0.011019 dx2y2 : 0.015467 dxy : 0.016127 f0 : 0.000478 f : 0.003689 f+1 : 0.000373 f-1 : 0.000398 f+2 : 0.000324 f-2 : 0.000734 f+3 : 0.000824 f-3 : 0.000558 1 C s : 3.190034 s : 3.190034 pz : 1.072188 p : 2.808400 px : 0.883686 py : 0.852526 dz2 : 0.004182 d : 0.092135 dxz : 0.012640 dyz : 0.025816 dx2y2 : 0.022279 dxy : 0.027219 f0 : 0.001577 f : 0.009382 f+1 : 0.000801 f-1 : 0.000768 f+2 : 0.000460 f-2 : 0.001666 f+3 : 0.002012 f-3 : 0.002098 2 C s : 3.189944 s : 3.189944 pz : 1.072033 p : 2.808373 px : 0.885039 py : 0.851301 dz2 : 0.004181 d : 0.092140 dxz : 0.012583 dyz : 0.025879 dx2y2 : 0.022325 dxy : 0.027173 f0 : 0.001577 f : 0.009384 f+1 : 0.000798 f-1 : 0.000770 f+2 : 0.000449 f-2 : 0.001679 f+3 : 0.002004 f-3 : 0.002107 3 C s : 3.173807 s : 3.173807 pz : 1.009903 p : 2.913778 px : 0.956948 py : 0.946927 dz2 : 0.004505 d : 0.083943 dxz : 0.022582 dyz : 0.010339 dx2y2 : 0.019937 dxy : 0.026580 f0 : 0.001623 f : 0.007935 f+1 : 0.000619 f-1 : 0.000863 f+2 : 0.001337 f-2 : 0.000222 f+3 : 0.001131 f-3 : 0.002138 4 C s : 3.173943 s : 3.173943 pz : 1.009954 p : 2.913845 px : 0.956706 py : 0.947185 dz2 : 0.004506 d : 0.083951 dxz : 0.022670 dyz : 0.010256 dx2y2 : 0.019890 dxy : 0.026629 f0 : 0.001624 f : 0.007935 f+1 : 0.000618 f-1 : 0.000864 f+2 : 0.001327 f-2 : 0.000233 f+3 : 0.001129 f-3 : 0.002141 5 H s : 0.714932 s : 0.714932 pz : 0.015292 p : 0.038287 px : 0.006397 py : 0.016598 6 H s : 0.832655 s : 0.832655 pz : 0.007135 p : 0.022938 px : 0.011603 py : 0.004200 7 H s : 0.832649 s : 0.832649 pz : 0.007137 p : 0.022937 px : 0.011634 py : 0.004166 8 H s : 0.843629 s : 0.843629 pz : 0.004726 p : 0.022412 px : 0.007471 py : 0.010216 9 H s : 0.843624 s : 0.843624 pz : 0.004726 p : 0.022412 px : 0.007419 py : 0.010267 SPIN 0 N s : -0.000004 s : -0.000004 pz : -0.000016 p : -0.000023 px : -0.000001 py : -0.000006 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 1 C s : -0.000006 s : -0.000006 pz : 0.000015 p : 0.000009 px : -0.000003 py : -0.000003 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 2 C s : 0.000026 s : 0.000026 pz : -0.000008 p : -0.000013 px : -0.000003 py : -0.000002 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 3 C s : 0.000018 s : 0.000018 pz : 0.000001 p : 0.000012 px : 0.000004 py : 0.000006 dz2 : -0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : -0.000000 f : 0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 4 C s : -0.000040 s : -0.000040 pz : 0.000014 p : 0.000020 px : 0.000003 py : 0.000003 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 5 H s : 0.000002 s : 0.000002 pz : 0.000000 p : -0.000000 px : 0.000000 py : -0.000000 6 H s : 0.000001 s : 0.000001 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 7 H s : 0.000003 s : 0.000003 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 8 H s : -0.000003 s : -0.000003 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : -0.000004 s : -0.000004 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 N : 0.009006 -0.000025 1 C : -0.229557 0.000009 2 C : -0.229529 -0.000012 3 C : -0.221336 0.000009 4 C : -0.221375 0.000017 5 H : 0.223908 0.000000 6 H : 0.165783 0.000001 7 H : 0.165780 0.000001 8 H : 0.168656 -0.000001 9 H : 0.168663 -0.000001 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 N s : 2.995358 s : 2.995358 pz : 1.316680 p : 3.754203 px : 1.223305 py : 1.214217 dz2 : 0.014271 d : 0.224915 dxz : 0.059768 dyz : 0.025288 dx2y2 : 0.064777 dxy : 0.060811 f0 : 0.000909 f : 0.016517 f+1 : 0.001455 f-1 : 0.000879 f+2 : 0.001212 f-2 : 0.004027 f+3 : 0.005374 f-3 : 0.002662 1 C s : 2.811409 s : 2.811409 pz : 1.009268 p : 2.966984 px : 0.959903 py : 0.997813 dz2 : 0.028970 d : 0.398209 dxz : 0.040539 dyz : 0.076420 dx2y2 : 0.119988 dxy : 0.132291 f0 : 0.004253 f : 0.052955 f+1 : 0.003625 f-1 : 0.004255 f+2 : 0.003645 f-2 : 0.010212 f+3 : 0.013983 f-3 : 0.012983 2 C s : 2.811369 s : 2.811369 pz : 1.009169 p : 2.966947 px : 0.960656 py : 0.997122 dz2 : 0.028981 d : 0.398252 dxz : 0.040301 dyz : 0.076677 dx2y2 : 0.120341 dxy : 0.131951 f0 : 0.004255 f : 0.052960 f+1 : 0.003609 f-1 : 0.004270 f+2 : 0.003569 f-2 : 0.010287 f+3 : 0.013887 f-3 : 0.013083 3 C s : 2.770674 s : 2.770674 pz : 0.924617 p : 3.016154 px : 1.081901 py : 1.009636 dz2 : 0.026967 d : 0.386637 dxz : 0.070683 dyz : 0.031499 dx2y2 : 0.097289 dxy : 0.160198 f0 : 0.003228 f : 0.047870 f+1 : 0.004152 f-1 : 0.003584 f+2 : 0.009496 f-2 : 0.001545 f+3 : 0.008746 f-3 : 0.017120 4 C s : 2.770654 s : 2.770654 pz : 0.924639 p : 3.016182 px : 1.082077 py : 1.009465 dz2 : 0.026970 d : 0.386664 dxz : 0.070974 dyz : 0.031211 dx2y2 : 0.097249 dxy : 0.160259 f0 : 0.003228 f : 0.047875 f+1 : 0.004153 f-1 : 0.003583 f+2 : 0.009436 f-2 : 0.001606 f+3 : 0.008722 f-3 : 0.017147 5 H s : 0.670379 s : 0.670379 pz : 0.045720 p : 0.105713 px : 0.018006 py : 0.041987 6 H s : 0.769722 s : 0.769722 pz : 0.020470 p : 0.064495 px : 0.031536 py : 0.012489 7 H s : 0.769726 s : 0.769726 pz : 0.020476 p : 0.064494 px : 0.031616 py : 0.012401 8 H s : 0.771150 s : 0.771150 pz : 0.013727 p : 0.060194 px : 0.019763 py : 0.026704 9 H s : 0.771145 s : 0.771145 pz : 0.013728 p : 0.060192 px : 0.019639 py : 0.026825 SPIN 0 N s : -0.000002 s : -0.000002 pz : -0.000017 p : -0.000023 px : -0.000001 py : -0.000005 dz2 : -0.000000 d : 0.000000 dxz : 0.000001 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 1 C s : -0.000001 s : -0.000001 pz : 0.000012 p : 0.000011 px : -0.000000 py : -0.000001 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 2 C s : -0.000002 s : -0.000002 pz : -0.000007 p : -0.000010 px : -0.000001 py : -0.000002 dz2 : 0.000000 d : 0.000000 dxz : -0.000001 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 3 C s : 0.000001 s : 0.000001 pz : 0.000003 p : 0.000006 px : 0.000000 py : 0.000002 dz2 : -0.000000 d : 0.000002 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000000 f0 : -0.000000 f : 0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 4 C s : 0.000001 s : 0.000001 pz : 0.000013 p : 0.000016 px : 0.000001 py : 0.000002 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 5 H s : 0.000001 s : 0.000001 pz : -0.000000 p : -0.000001 px : -0.000000 py : -0.000000 6 H s : 0.000001 s : 0.000001 pz : 0.000000 p : 0.000000 px : -0.000000 py : -0.000000 7 H s : 0.000002 s : 0.000002 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 8 H s : -0.000001 s : -0.000001 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 H s : -0.000001 s : -0.000001 pz : 0.000000 p : 0.000001 px : 0.000000 py : 0.000000 ***************************** * 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 7.2446 7.0000 -0.2446 3.3429 3.3429 0.0000 1 C 6.1000 6.0000 -0.1000 3.8960 3.8960 0.0000 2 C 6.0998 6.0000 -0.0998 3.8961 3.8961 0.0000 3 C 6.1795 6.0000 -0.1795 4.0724 4.0724 0.0000 4 C 6.1797 6.0000 -0.1797 4.0725 4.0725 0.0000 5 H 0.7532 1.0000 0.2468 0.9411 0.9411 0.0000 6 H 0.8556 1.0000 0.1444 0.9773 0.9773 0.0000 7 H 0.8556 1.0000 0.1444 0.9773 0.9773 0.0000 8 H 0.8660 1.0000 0.1340 0.9733 0.9733 0.0000 9 H 0.8660 1.0000 0.1340 0.9733 0.9733 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.1987 B( 0-N , 2-C ) : 1.1987 B( 0-N , 5-H ) : 0.9045 B( 1-C , 2-C ) : 0.1294 B( 1-C , 3-C ) : 1.5947 B( 1-C , 6-H ) : 0.9554 B( 2-C , 4-C ) : 1.5947 B( 2-C , 7-H ) : 0.9554 B( 3-C , 4-C ) : 1.5020 B( 3-C , 8-H ) : 0.9323 B( 4-C , 9-H ) : 0.9323 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 14 sec Total time .... 14.271 sec Sum of individual times .... 13.428 sec ( 94.1%) SCF preparation .... 0.726 sec ( 5.1%) Fock matrix formation .... 11.739 sec ( 82.3%) Startup .... 0.025 sec ( 0.2% of F) Split-RI-J .... 0.575 sec ( 4.9% of F) Chain of spheres X .... 9.060 sec ( 77.2% of F) XC integration .... 2.393 sec ( 20.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.323 sec ( 13.5% of XC) Density eval. .... 0.446 sec ( 18.6% of XC) XC-Functional eval. .... 0.189 sec ( 7.9% of XC) XC-Potential eval. .... 0.888 sec ( 37.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.150 sec ( 1.0%) Total Energy calculation .... 0.063 sec ( 0.4%) Population analysis .... 0.041 sec ( 0.3%) Orbital Transformation .... 0.066 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.310 sec ( 2.2%) SOSCF solution .... 0.274 sec ( 1.9%) Grid generation .... 0.059 sec ( 0.4%) Finished LeanSCF after 14.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 17.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -210.140651106682 ------------------------- -------------------- ************************************************************ * Program running with 12 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... geom+sp_job2.gbw Number of atoms ... 10 Number of basis functions ... 205 Max core memory ... 8000 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 ... 0.000404 -0.136688 0.088815 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 : -210.1406511066816734 Eh Basis : AO X Y Z Electronic contribution: 0.001894404 -0.677942335 0.204936918 Nuclear contribution : -0.000838301 0.355624585 -0.162057590 ----------------------------------------- Total Dipole Moment : 0.001056103 -0.322317750 0.042879328 ----------------------------------------- Magnitude (a.u.) : 0.325159167 Magnitude (Debye) : 0.826488921 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.305765 0.269960 0.144910 Rotational constants in MHz : 9166.592101 8093.198023 4344.305508 Dipole components along the rotational axes: x,y,z [a.u.] : -0.323658 0.000239 0.031206 x,y,z [Debye]: -0.822674 0.000608 0.079320 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 9.7 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file geom+sp_job2.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange Chem. Phys. 2009 356(1-3), 98-109 doi.org/10.1016/j.chemphys.2008.10.036 3. Bykov, D.; Petrenko, T.; Izsak, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations Molec. Phys. 2015 113 , 1961-1977 doi.org/10.1080/00268976.2015.1025114 4. Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R. An improved chain of spheres for exchange algorithm J. Chem. Phys. 2021 155(10), 104109 doi.org/10.1063/5.0058766 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. Izsak, R.; Neese, F. An overlap fitted chain of spheres exchange method J. Chem. Phys. 2011 135 , 144105 doi.org/10.1063/1.3646921 2. Izsak, R.; Hansen, A.; Neese, F. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term Molec. Phys. 2012 110 , 2413-2417 doi.org/10.1080/00268976.2012.687466 3. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 4. Izsak, R.; Neese, F.; Klopper, W. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space J. Chem. Phys. 2013 139 , doi.org/10.1063/1.4819264 5. 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 6. 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 7. 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 ... 17.681 sec (= 0.295 min) Startup calculation ... 1.377 sec (= 0.023 min) 7.8 % SCF iterations ... 15.476 sec (= 0.258 min) 87.5 % Property calculations ... 0.829 sec (= 0.014 min) 4.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 27 minutes 29 seconds 843 msec