nohup: ignoring input ***************** * 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: Thu Jul 9 10:59:25 2026 * Host name: dirac.ttk.pte.hu * Process ID: 1695680 * Working dir.: /home/nora/SU/P5_TS *********************************** *************************************** The coordinates will be read from file: sn2_ts.xyz *************************************** Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-TZVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = sn2_ts_freq.inp | 1> ! B3LYP def2-TZVP Freq TightSCF | 2> | 3> * xyzfile -1 1 sn2_ts.xyz | 4> | 5> | 6> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- H -1.709054 -1.255247 0.687654 H -1.709051 -0.623768 -1.052420 H -1.708989 0.567433 0.364445 C -1.763560 -0.437209 -0.000084 Cl 0.684854 -0.437326 0.000170 Br -4.187250 -0.437272 0.000244 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 H 1.0000 0 1.008 -3.229643 -2.372073 1.299478 1 H 1.0000 0 1.008 -3.229639 -1.178751 -1.988786 2 H 1.0000 0 1.008 -3.229522 1.072293 0.688702 3 C 6.0000 0 12.011 -3.332645 -0.826205 -0.000158 4 Cl 17.0000 0 35.453 1.294187 -0.826427 0.000322 5 Br 35.0000 0 79.900 -7.912756 -0.826325 0.000461 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 1.851114306873 0.00000000 0.00000000 H 2 1 0 1.851072093224 60.00078032 0.00000000 C 1 2 3 1.070112778812 30.12825858 5.82661860 Cl 4 1 2 2.448414299261 87.07443965 275.03913720 Br 4 1 2 2.423690175800 92.91349930 95.04689965 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- H 0 0 0 0.000000000000 0.00000000 0.00000000 H 1 0 0 3.498099082574 0.00000000 0.00000000 H 2 1 0 3.498019310338 60.00078032 0.00000000 C 1 2 3 2.022220084364 30.12825858 5.82661860 Cl 4 1 2 4.626832487980 87.07443965 275.03913720 Br 4 1 2 4.580110665738 92.91349930 95.04689965 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type Cl : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} Group 4 Type Br : 17s13p8d1f contracted to 6s5p4d1f pattern {842111/64111/5111/1} Atom 0H basis set group => 1 Atom 1H basis set group => 1 Atom 2H basis set group => 1 Atom 3C basis set group => 2 Atom 4Cl basis set group => 3 Atom 5Br basis set group => 4 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type Cl : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 4 Type Br : 19s5p5d3f1g contracted to 8s4p3d2f1g pattern {121111111/2111/311/21/1} Atom 0H basis set group => 1 Atom 1H basis set group => 1 Atom 2H basis set group => 1 Atom 3C basis set group => 2 Atom 4Cl basis set group => 3 Atom 5Br basis set group => 4 ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 6 Number of basis functions ... 134 Number of shells ... 52 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 ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 191 # of shells in Aux-J ... 65 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 = 52 => 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 ... 1378 Shell pairs after pre-screening ... 1248 Total number of primitive shell pairs ... 5593 Primitive shell pairs kept ... 3839 la=0 lb=0: 285 shell pairs la=1 lb=0: 362 shell pairs la=1 lb=1: 126 shell pairs la=2 lb=0: 184 shell pairs la=2 lb=1: 117 shell pairs la=2 lb=2: 34 shell pairs la=3 lb=0: 68 shell pairs la=3 lb=1: 44 shell pairs la=3 lb=2: 22 shell pairs la=3 lb=3: 6 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 4.99 MB left = 4091.01 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 173.161864567605 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.435e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 Core-polarized basis detected: some atoms will have their core angular grid increased. Total number of grid points ... 34586 Total number of batches ... 543 Average number of points per batch ... 63 Average number of grid points per atom ... 5764 -------------------- 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 Core-polarized basis detected: some atoms will have their core angular grid increased. Total number of grid points ... 10234 Total number of batches ... 83 Average number of points per batch ... 123 Average number of grid points per atom ... 1706 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 Core-polarized basis detected: some atoms will have their core angular grid increased. Total number of grid points ... 12419 Total number of batches ... 101 Average number of points per batch ... 122 Average number of grid points per atom ... 2070 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 Core-polarized basis detected: some atoms will have their core angular grid increased. Total number of grid points ... 20528 Total number of batches ... 163 Average number of points per batch ... 125 Average number of grid points per atom ... 3421 UseSFitting ... on Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 20.0 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... B88 X-Alpha parameter XAlpha .... 0.666667 Becke's b parameter XBeta .... 0.004200 Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.200000 Scaling of DF-GGA-X ScalDFX .... 0.720000 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 NL short-range parameter .... 4.800000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 191 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... sn2_ts_freq Hartree-Fock type HFTyp .... RHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 62 Basis Dimension Dim .... 134 Nuclear Repulsion ENuc .... 173.1618645676 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 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 = 60.997884744 EX = -123.162060644 EC = -2.672503916 EX+EC = -125.834564560 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 ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (sn2_ts_freq.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 11.8 MB ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -3074.0929521242032934 0.00e+00 2.35e-03 8.18e-02 1.40e-01 0.700 1.4 2 -3074.1306492021171834 -3.77e-02 1.90e-03 4.98e-02 7.86e-02 0.700 1.1 ***Turning on AO-DIIS*** 3 -3074.1477299770949685 -1.71e-02 9.98e-04 2.31e-02 3.49e-02 0.700 1.0 4 -3074.1573988886052575 -9.67e-03 1.83e-03 4.50e-02 2.21e-02 0.000 1.0 5 -3074.1778561825726683 -2.05e-02 3.17e-04 9.27e-03 5.76e-03 0.000 1.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -3074.1780371426161764 -1.81e-04 9.44e-05 2.57e-03 2.14e-03 1.0 *** Restarting incremental Fock matrix formation *** 7 -3074.1780633594580650 -2.62e-05 8.08e-05 2.36e-03 4.57e-04 1.4 8 -3074.1780634412439213 -8.18e-08 2.94e-05 1.04e-03 4.44e-04 1.1 9 -3074.1780656911105325 -2.25e-06 1.45e-05 4.48e-04 8.01e-05 1.1 10 -3074.1780656977425679 -6.63e-09 6.14e-06 1.88e-04 6.97e-05 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 1.831 sec) Old exchange energy : -24.698988666 Eh New exchange energy : -24.698924363 Eh Exchange energy change after final integration : 0.000064303 Eh Total energy after final integration : -3074.178001494 Eh **** ENERGY FILE WAS UPDATED (sn2_ts_freq.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -3074.17800149388495 Eh -83652.63624 eV Components: Nuclear Repulsion : 173.16186456760505 Eh 4711.97389 eV Electronic Energy : -3247.33993036459015 Eh -88364.61188 eV One Electron Energy: -4629.45484089733873 Eh -125973.87061 eV Two Electron Energy: 1382.11491053274858 Eh 37609.25873 eV Virial components: Potential Energy : -6143.96667649003211 Eh -167185.83283 eV Kinetic Energy : 3069.78867499614671 Eh 83533.19659 eV Virial Ratio : 2.00142984646907 DFT components: N(Alpha) : 30.999999906468 electrons N(Beta) : 30.999999906468 electrons N(Total) : 61.999999812937 electrons E(X) : -98.244497709374 Eh E(C) : -3.162109027548 Eh E(XC) : -101.406606736922 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.6320e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8787e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.1394e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1382e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.9731e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.9016e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -482.638633 -13133.2649 1 2.0000 -101.264200 -2755.5390 2 2.0000 -62.287300 -1694.9236 3 2.0000 -56.102240 -1526.6196 4 2.0000 -56.100548 -1526.5735 5 2.0000 -56.100547 -1526.5735 6 2.0000 -10.077098 -274.2118 7 2.0000 -9.196007 -250.2361 8 2.0000 -8.478171 -230.7028 9 2.0000 -6.954088 -189.2303 10 2.0000 -6.950825 -189.1416 11 2.0000 -6.950825 -189.1416 12 2.0000 -6.303817 -171.5356 13 2.0000 -6.298624 -171.3943 14 2.0000 -6.298624 -171.3943 15 2.0000 -2.418921 -65.8222 16 2.0000 -2.417595 -65.7861 17 2.0000 -2.417595 -65.7861 18 2.0000 -2.413286 -65.6689 19 2.0000 -2.413276 -65.6686 20 2.0000 -0.584830 -15.9140 21 2.0000 -0.550031 -14.9671 22 2.0000 -0.509238 -13.8571 23 2.0000 -0.294790 -8.0216 24 2.0000 -0.294780 -8.0214 25 2.0000 -0.161502 -4.3947 26 2.0000 -0.100052 -2.7226 27 2.0000 -0.100049 -2.7225 28 2.0000 -0.086406 -2.3512 29 2.0000 -0.086402 -2.3511 30 2.0000 -0.078838 -2.1453 31 0.0000 0.113685 3.0935 32 0.0000 0.196261 5.3405 33 0.0000 0.258486 7.0338 34 0.0000 0.258496 7.0340 35 0.0000 0.343926 9.3587 36 0.0000 0.349587 9.5127 37 0.0000 0.349596 9.5130 38 0.0000 0.421163 11.4604 39 0.0000 0.423780 11.5316 40 0.0000 0.423785 11.5318 41 0.0000 0.479034 13.0352 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 H : 0.141782 1 H : 0.141763 2 H : 0.141784 3 C : -0.129951 4 Cl: -0.681712 5 Br: -0.613666 Sum of atomic charges: -1.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 H s : 0.835882 s : 0.835882 pz : 0.007930 p : 0.022336 px : 0.004748 py : 0.009658 1 H s : 0.835899 s : 0.835899 pz : 0.013522 p : 0.022337 px : 0.004747 py : 0.004069 2 H s : 0.835879 s : 0.835879 pz : 0.004934 p : 0.022337 px : 0.004747 py : 0.012656 3 C s : 3.285431 s : 3.285431 pz : 1.065201 p : 2.787143 px : 0.656737 py : 1.065205 dz2 : 0.011123 d : 0.054593 dxz : 0.006590 dyz : 0.003073 dx2y2 : 0.027218 dxy : 0.006590 f0 : 0.000934 f : 0.002783 f+1 : 0.000062 f-1 : 0.000407 f+2 : 0.000768 f-2 : -0.000007 f+3 : 0.000108 f-3 : 0.000510 4 Cls : 5.964231 s : 5.964231 pz : 3.988430 p : 11.708587 px : 3.731727 py : 3.988431 dz2 : 0.001402 d : 0.008454 dxz : 0.001432 dyz : 0.000017 dx2y2 : 0.004171 dxy : 0.001432 f0 : 0.000036 f : 0.000440 f+1 : 0.000093 f-1 : 0.000006 f+2 : 0.000060 f-2 : 0.000002 f+3 : 0.000154 f-3 : 0.000090 5 Brs : 7.960342 s : 7.960342 pz : 5.993653 p : 17.633675 px : 5.646369 py : 5.993653 dz2 : 2.002837 d : 10.018300 dxz : 2.003504 dyz : 2.000056 dx2y2 : 2.008397 dxy : 2.003505 f0 : 0.000106 f : 0.001349 f+1 : 0.000293 f-1 : 0.000018 f+2 : 0.000176 f-2 : 0.000006 f+3 : 0.000485 f-3 : 0.000264 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 H : 0.097265 1 H : 0.097267 2 H : 0.097269 3 C : -0.368710 4 Cl: -0.516357 5 Br: -0.406735 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 H s : 0.833812 s : 0.833812 pz : 0.026164 p : 0.068923 px : 0.011245 py : 0.031513 1 H s : 0.833818 s : 0.833818 pz : 0.043456 p : 0.068915 px : 0.011242 py : 0.014216 2 H s : 0.833813 s : 0.833813 pz : 0.016891 p : 0.068919 px : 0.011244 py : 0.040784 3 C s : 3.019561 s : 3.019561 pz : 1.149947 p : 3.113786 px : 0.813884 py : 1.149955 dz2 : 0.055529 d : 0.223409 dxz : 0.016992 dyz : 0.032669 dx2y2 : 0.101227 dxy : 0.016993 f0 : 0.002825 f : 0.011954 f+1 : 0.000706 f-1 : 0.001005 f+2 : 0.003032 f-2 : 0.000077 f+3 : 0.001125 f-3 : 0.003186 4 Cls : 5.885022 s : 5.885022 pz : 3.977226 p : 11.616787 px : 3.662336 py : 3.977225 dz2 : 0.002529 d : 0.013789 dxz : 0.001848 dyz : 0.000020 dx2y2 : 0.007545 dxy : 0.001848 f0 : 0.000042 f : 0.000758 f+1 : 0.000201 f-1 : 0.000007 f+2 : 0.000069 f-2 : 0.000002 f+3 : 0.000333 f-3 : 0.000104 5 Brs : 7.846776 s : 7.846776 pz : 5.974703 p : 17.516154 px : 5.566749 py : 5.974702 dz2 : 2.006990 d : 10.041558 dxz : 2.006830 dyz : 2.000060 dx2y2 : 2.020847 dxy : 2.006831 f0 : 0.000137 f : 0.002247 f+1 : 0.000569 f-1 : 0.000023 f+2 : 0.000228 f-2 : 0.000004 f+3 : 0.000945 f-3 : 0.000342 ***************************** * 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 H 0.8582 1.0000 0.1418 0.9878 0.9878 -0.0000 1 H 0.8582 1.0000 0.1418 0.9877 0.9877 0.0000 2 H 0.8582 1.0000 0.1418 0.9877 0.9877 0.0000 3 C 6.1300 6.0000 -0.1300 3.8061 3.8061 -0.0000 4 Cl 17.6817 17.0000 -0.6817 0.5395 0.5395 -0.0000 5 Br 35.6137 35.0000 -0.6137 0.6423 0.6423 -0.0000 Mayer bond orders larger than 0.100000 B( 0-H , 3-C ) : 0.9653 B( 1-H , 3-C ) : 0.9653 B( 2-H , 3-C ) : 0.9653 B( 3-C , 4-Cl) : 0.3907 B( 3-C , 5-Br) : 0.5197 B( 4-Cl, 5-Br) : 0.1075 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 14 sec Total time .... 14.029 sec Sum of individual times .... 13.025 sec ( 92.8%) SCF preparation .... 0.048 sec ( 0.3%) Fock matrix formation .... 12.939 sec ( 92.2%) Startup .... 0.001 sec ( 0.0% of F) Split-RI-J .... 0.528 sec ( 4.1% of F) Chain of spheres X .... 11.671 sec ( 90.2% of F) XC integration .... 1.713 sec ( 13.2% of F) Basis function eval. .... 0.704 sec ( 41.1% of XC) Density eval. .... 0.333 sec ( 19.4% of XC) XC-Functional eval. .... 0.128 sec ( 7.5% of XC) XC-Potential eval. .... 0.495 sec ( 28.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.004 sec ( 0.0%) Total Energy calculation .... 0.001 sec ( 0.0%) Population analysis .... 0.002 sec ( 0.0%) Orbital Transformation .... 0.004 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.018 sec ( 0.1%) SOSCF solution .... 0.008 sec ( 0.1%) Finished LeanSCF after 14.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... sn2_ts_freq.gbw Number of atoms ... 6 Number of basis functions ... 134 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 6 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -4.8788, -0.8263, 0.0004) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (6 nuclei) ----------------------- MaxCore ... 4096 MB Number of batches ... 1 BATCH 0: Atoms 0 - 5 ( 18 perturbations) => H(core) and overlap derivative integrals ... done ( 0.0 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 0.8 sec) => RI-J response operators ... done ( 0.1 sec) => Chain of spheres derivative integrals ... done ( 5.5 sec) => Chain of spheres response operator ... done ( 2.5 sec) => XC derivative integrals ... done ( 7.9 sec) => XC response operators ... done ( 1.5 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 18.5 sec geometrical perturbations done ( 18.5 sec) Property integrals calculated in 18.5 sec Maximum memory used throughout the entire PROPINT-calculation: 28.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -3074.178001493885 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... sn2_ts_freq.gbw Number of atoms ... 6 Number of basis functions ... 134 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -4.878832 -0.826338 0.000351 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 18 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 18 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 134 Dimension of the CPSCF-problem ... 3193 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 18 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.3114e-01 ( 2.0 sec 0/ 18 done) ITERATION 1: ||err||_max = 2.7759e-02 ( 2.1 sec 0/ 18 done) ITERATION 2: ||err||_max = 5.3270e-03 ( 2.1 sec 0/ 18 done) ITERATION 3: ||err||_max = 2.1223e-03 ( 2.1 sec 3/ 18 done) ITERATION 4: ||err||_max = 4.5725e-04 ( 1.9 sec 4/ 18 done) ITERATION 5: ||err||_max = 1.2141e-04 ( 1.8 sec 17/ 18 done) ITERATION 6: ||err||_max = 2.3890e-05 ( 0.8 sec 18/ 18 done) CP-SCF equations solved in 12.8 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 29.3 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... sn2_ts_freq.gbw Number of atoms ... 6 Number of basis functions ... 134 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -4.878832 -0.826338 0.000351 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 ... YES IR spectrum ... YES 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 : -3074.1780014938849490 Eh Basis : AO X Y Z Electronic contribution: -14.829881124 -0.000171184 0.001226084 Nuclear contribution : 12.978777974 0.000236326 -0.001343445 ----------------------------------------- Total Dipole Moment : -1.851103150 0.000065142 -0.000117362 ----------------------------------------- Magnitude (a.u.) : 1.851103155 Magnitude (Debye) : 4.705130297 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 4.880630 0.028269 0.028269 Rotational constants in MHz : 146317.593824 847.479517 847.479365 Dipole components along the rotational axes: x,y,z [a.u.] : 1.851103 -0.000138 0.000089 x,y,z [Debye]: 4.705130 -0.000350 0.000227 Dipole moment calculation done in 0.0 sec ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.0 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 0.6 sec) => RI-J Hessian ... done ( 1.8 sec) => COSX Hessian ... done ( 98.6 sec) => XC-Hessian ... done ( 5.5 sec) => Explicit contributions done Dipole derivatives ... done ( 0.0 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- 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: -304.06 cm**-1 ***imaginary mode*** 7: 169.18 cm**-1 8: 172.36 cm**-1 9: 172.39 cm**-1 10: 865.46 cm**-1 11: 865.59 cm**-1 12: 995.53 cm**-1 13: 1408.52 cm**-1 14: 1408.63 cm**-1 15: 3200.27 cm**-1 16: 3391.17 cm**-1 17: 3391.34 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 6 7 8 9 10 11 0 -0.125959 -0.175001 -0.028238 -0.022999 0.006891 0.814873 1 0.025740 0.003401 -0.093529 -0.490516 -0.022966 0.018100 2 -0.021882 -0.004550 0.490141 -0.092513 -0.027640 -0.014951 3 -0.126401 -0.174965 0.034005 -0.012819 -0.709784 -0.401753 4 0.005790 -0.001060 -0.092466 -0.488676 -0.021014 0.028732 5 0.033143 0.007802 0.490770 -0.093322 -0.017080 -0.016873 6 -0.126181 -0.174784 -0.005808 0.036156 0.702183 -0.414104 7 -0.031845 -0.009483 -0.092372 -0.490998 -0.012817 0.021809 8 -0.011662 -0.002249 0.489296 -0.092523 -0.024066 -0.025056 9 -0.957809 -0.185119 -0.000028 0.000150 0.000026 0.000040 10 -0.000067 -0.002326 -0.090879 -0.480022 0.010575 -0.012794 11 -0.000093 0.000348 0.480019 -0.090881 0.012785 0.010570 12 0.159070 -0.841156 0.000153 0.000401 0.000006 0.000008 13 0.000009 0.000505 0.019406 0.102498 0.003896 -0.004717 14 0.000044 -0.000055 -0.102496 0.019406 0.004720 0.003898 15 0.078177 0.407683 -0.000063 -0.000205 0.000002 0.000003 16 0.000010 0.000216 0.008563 0.045227 -0.002602 0.003150 17 -0.000000 -0.000041 -0.045228 0.008563 -0.003149 -0.002601 12 13 14 15 16 17 0 0.576842 -0.021798 0.042975 0.024247 0.007965 0.038461 1 0.019622 0.434646 0.291533 -0.441083 -0.134601 -0.606533 2 -0.016554 0.574220 0.234530 0.370868 0.095507 0.513589 3 0.575826 -0.026249 -0.040409 0.024305 -0.037285 -0.012319 4 0.004493 0.659463 -0.444432 -0.100729 0.130135 0.057281 5 0.025274 -0.161658 0.009706 -0.568265 0.758939 0.248190 6 0.576411 0.048095 -0.002487 0.024316 0.029339 -0.026112 7 -0.024117 -0.090319 -0.271126 0.542470 0.572625 -0.503272 8 -0.008811 0.011547 0.759496 0.196853 0.198023 -0.193540 9 -0.032492 -0.000006 -0.000003 -0.006010 -0.000004 -0.000002 10 0.000002 -0.085231 0.036001 -0.000056 -0.048466 0.089786 11 0.000023 -0.036009 -0.085231 0.000047 -0.089781 -0.048474 12 -0.017696 -0.000000 -0.000001 -0.000298 0.000000 -0.000001 13 -0.000001 0.000262 -0.000111 0.000000 0.000126 -0.000233 14 0.000000 0.000111 0.000263 -0.000000 0.000234 0.000126 15 -0.009077 0.000001 -0.000000 0.000117 0.000000 0.000000 16 0.000000 0.000032 -0.000013 0.000000 0.000062 -0.000115 17 -0.000002 0.000013 0.000033 -0.000000 0.000115 0.000062 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 169.18 0.000531 2.69 0.000980 ( 0.031306 -0.000087 0.000007) 8: 172.36 0.001714 8.66 0.003103 (-0.000081 -0.010357 0.054737) 9: 172.39 0.001714 8.66 0.003104 ( 0.000022 -0.054737 -0.010367) 10: 865.46 0.000027 0.14 0.000010 ( 0.000045 -0.001990 -0.002404) 11: 865.59 0.000027 0.14 0.000010 ( 0.000104 0.002415 -0.001989) 12: 995.53 0.025393 128.33 0.007960 (-0.089218 0.000006 0.000013) 13: 1408.52 0.000792 4.00 0.000176 (-0.000008 0.012208 0.005149) 14: 1408.63 0.000790 3.99 0.000175 ( 0.000002 -0.005157 0.012181) 15: 3200.27 0.000019 0.10 0.000002 ( 0.001364 0.000003 0.000018) 16: 3391.17 0.000672 3.40 0.000062 ( 0.000011 0.003749 0.006912) 17: 3391.34 0.000675 3.41 0.000062 ( 0.000010 -0.006921 0.003773) * 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 11 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 130.39 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 (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. 169.18 E(vib) ... 0.38 freq. 172.36 E(vib) ... 0.38 freq. 172.39 E(vib) ... 0.38 freq. 865.46 E(vib) ... 0.04 freq. 865.59 E(vib) ... 0.04 freq. 995.53 E(vib) ... 0.02 freq. 1408.52 E(vib) ... 0.00 freq. 1408.63 E(vib) ... 0.00 freq. 3200.27 E(vib) ... 0.00 freq. 3391.17 E(vib) ... 0.00 freq. 3391.34 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 ... -3074.17800149 Eh Zero point energy ... 0.03654283 Eh 22.93 kcal/mol Thermal vibrational correction ... 0.00199613 Eh 1.25 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 -3074.13663000 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00482867 Eh 3.03 kcal/mol Non-thermal (ZPE) correction 0.03654283 Eh 22.93 kcal/mol ----------------------------------------------------------------------- Total correction 0.04137150 Eh 25.96 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -3074.13663000 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -3074.13568579 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: 4.880634 0.028269 0.028269 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 ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00365012 Eh 2.29 kcal/mol Rotational entropy ... 0.01212936 Eh 7.61 kcal/mol Translational entropy ... 0.01924704 Eh 12.08 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03502652 Eh 21.98 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)= 0.01212936 Eh 7.61 kcal/mol| | sn= 2 | S(rot)= 0.01147490 Eh 7.20 kcal/mol| | sn= 3 | S(rot)= 0.01109207 Eh 6.96 kcal/mol| | sn= 4 | S(rot)= 0.01082045 Eh 6.79 kcal/mol| | sn= 5 | S(rot)= 0.01060976 Eh 6.66 kcal/mol| | sn= 6 | S(rot)= 0.01043761 Eh 6.55 kcal/mol| | sn= 7 | S(rot)= 0.01029207 Eh 6.46 kcal/mol| | sn= 8 | S(rot)= 0.01016599 Eh 6.38 kcal/mol| | sn= 9 | S(rot)= 0.01005478 Eh 6.31 kcal/mol| | sn=10 | S(rot)= 0.00995530 Eh 6.25 kcal/mol| | sn=11 | S(rot)= 0.00986531 Eh 6.19 kcal/mol| | sn=12 | S(rot)= 0.00978316 Eh 6.14 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.00869275 Eh 5.45 kcal/mol| | Cinfv | S(rot)= 0.00934721 Eh 5.87 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -3074.13568579 Eh Total entropy correction ... -0.03502652 Eh -21.98 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -3074.17071231 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.00728918 Eh 4.57 kcal/mol Maximum memory used throughout the entire PROP-calculation: 34.7 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 sn2_ts_freq.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 ... 152.858 sec (= 2.548 min) Startup calculation ... 0.452 sec (= 0.008 min) 0.3 % SCF iterations ... 14.243 sec (= 0.237 min) 9.3 % Property integrals ... 18.552 sec (= 0.309 min) 12.1 % SCF Response ... 12.970 sec (= 0.216 min) 8.5 % Property calculations ... 106.641 sec (= 1.777 min) 69.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 32 seconds 944 msec