***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ###### ,####, ## ## ## ,#' ## #' '# # #' '# ## ## ####### ## ,######, #####, # # '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# '#######' ## ## '#######' #' '# #####' # '####' ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship and core code : Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 5.0.2 - RELEASE - With contributions from (in alphabetic order): 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 : Parallelization Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Marcus Kettner : VPT2 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : Initial AUTO-CI Lucas Lang : DCDCAS Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization Dimitrios Manganas : Further ROCIS development; embedding schemes Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Original ROCIS implementation Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF 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) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, nearIR, NL-DFT gradient (VV10), updates on ESD, ML-optimized integration grids 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: 5.1.0 For citations please refer to: https://tddft.org/programs/libxc/ 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 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED Core in use : SkylakeX Copyright (c) 2011-2014, The OpenBLAS Project *************************************** The coordinates will be read from file: cmmd.xyz *************************************** Your calculation utilizes the semiempirical GFN2-xTB method Please cite in your paper: C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. ================================================================================ ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Old DensityContainer found on disk! Will remove this file - If you want to keep old densities, please start your calculation with a different basename. WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad WARNING: Found dipole moment calculation with XTB calculation ===> : Switching off dipole moment calculation WARNING: TRAH-SCF for XTB is not implemented! ===> : Turning TRAH off! ================================================================================ INPUT FILE ================================================================================ NAME = cmmd.in | 1> #CMMDE generated Orca input file | 2> !XTB2 Numfreq | 3> %pal | 4> nprocs 1 | 5> end | 6> | 7> *xyzfile 0 1 cmmd.xyz | 8> | 9> %freq | 10> scalfreq 1 | 11> Temp 298.15 | 12> Pressure 1.0 | 13> end | 14> | 15> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* ----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | | Aditya W. Sakti | | Departemen Kimia | | Universitas Pertamina | ----------------------------------------------------------- * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2022/04/28 at 11:27:34.587 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 hostname : compute calculation namespace : cmmd coordinate file : cmmd_XTB.xyz number of atoms : 3 number of electrons : 8 charge : 0 spin : 0.0 first test random number : 0.93951341933391 ID Z sym. atoms 1 8 O 1 2 1 H 2, 3 ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 ................................................... : SETUP : :.................................................: : # basis functions 6 : : # atomic orbitals 6 : : # shells 4 : : # electrons 8 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -5.1005103 -0.510051E+01 0.419E+00 14.71 0.0 T 2 -5.1019252 -0.141483E-02 0.240E+00 14.41 1.0 T 3 -5.1021667 -0.241498E-03 0.391E-01 14.18 1.0 T 4 -5.1022308 -0.641084E-04 0.843E-02 14.33 1.0 T 5 -5.1022332 -0.246222E-05 0.551E-02 14.28 1.0 T 6 -5.1022352 -0.194708E-05 0.107E-03 14.30 54.1 T 7 -5.1022352 0.126747E-09 0.102E-03 14.30 56.4 T 8 -5.1022352 -0.665856E-09 0.201E-05 14.30 2872.0 T 9 -5.1022352 -0.251354E-12 0.108E-07 14.30 100000.0 T *** convergence criteria satisfied after 9 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6809644 -18.5300 2 2.0000 -0.5645561 -15.3624 3 2.0000 -0.5163314 -14.0501 4 2.0000 -0.4474968 -12.1770 (HOMO) 5 0.0780978 2.1251 (LUMO) 6 0.2232972 6.0762 ------------------------------------------------------------- HL-Gap 0.5255946 Eh 14.3022 eV Fermi-level -0.1846995 Eh -5.0259 eV SCC (total) 0 d, 0 h, 0 min, 0.033 sec SCC setup ... 0 min, 0.000 sec ( 0.138%) Dispersion ... 0 min, 0.000 sec ( 0.017%) classical contributions ... 0 min, 0.000 sec ( 0.015%) integral evaluation ... 0 min, 0.000 sec ( 0.149%) iterations ... 0 min, 0.033 sec ( 99.151%) molecular gradient ... 0 min, 0.000 sec ( 0.289%) printout ... 0 min, 0.000 sec ( 0.225%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -5.070123981303 Eh :: :: gradient norm 0.017792229436 Eh/a0 :: :: HOMO-LUMO gap 14.302156491823 eV :: ::.................................................:: :: SCC energy -5.102235193405 Eh :: :: -> isotropic ES 0.031392635975 Eh :: :: -> anisotropic ES 0.000754364857 Eh :: :: -> anisotropic XC -0.000693407516 Eh :: :: -> dispersion -0.000141490641 Eh :: :: repulsion energy 0.032111212067 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: Property printout bound to 'properties.out' ------------------------------------------------- | TOTAL ENERGY -5.070123981303 Eh | | GRADIENT NORM 0.017792229436 Eh/α | | HOMO-LUMO GAP 14.302156491823 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2022/04/28 at 11:27:34.626 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 0.039 sec * cpu-time: 0 d, 0 h, 0 min, 0.007 sec * ratio c/w: 0.169 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.033 sec * cpu-time: 0 d, 0 h, 0 min, 0.001 sec * ratio c/w: 0.041 speedup ------------------------- -------------------- FINAL SINGLE POINT ENERGY -5.070123981300 ------------------------- -------------------- ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES ---------------------------------------------------------------------------- Number of atoms ... 3 Central differences ... used Number of displacements ... 18 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 ... >cmmd.lastscf Integral program output ... >cmmd.lastint Gradient program output ... >cmmd.lastgrad Dipole moment program output ... >cmmd.lastmom AutoCI program output ... >cmmd.lastautoci << Calculating on displaced geometry 1 (of 18) >> << Calculating on displaced geometry 2 (of 18) >> << Calculating on displaced geometry 3 (of 18) >> << Calculating on displaced geometry 4 (of 18) >> << Calculating on displaced geometry 5 (of 18) >> << Calculating on displaced geometry 6 (of 18) >> << Calculating on displaced geometry 7 (of 18) >> << Calculating on displaced geometry 8 (of 18) >> << Calculating on displaced geometry 9 (of 18) >> << Calculating on displaced geometry 10 (of 18) >> << Calculating on displaced geometry 11 (of 18) >> << Calculating on displaced geometry 12 (of 18) >> << Calculating on displaced geometry 13 (of 18) >> << Calculating on displaced geometry 14 (of 18) >> << Calculating on displaced geometry 15 (of 18) >> << Calculating on displaced geometry 16 (of 18) >> << Calculating on displaced geometry 17 (of 18) >> << Calculating on displaced geometry 18 (of 18) >> ----------------------- 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: 1591.02 cm**-1 7: 3532.22 cm**-1 8: 3553.96 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 6 7 8 0 0.040721 -0.056762 -0.029045 1 0.045366 0.031729 -0.032147 2 0.035473 0.024811 -0.025137 3 0.027275 0.702670 0.707675 4 -0.555227 0.030998 -0.009740 5 -0.434156 0.024236 -0.007618 6 -0.673601 0.198259 -0.246669 7 -0.164818 -0.534607 0.519974 8 -0.128876 -0.418033 0.406591 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 6: 1591.02 0.024022 121.40 0.004712 (-0.035425 -0.046627 -0.035815) 7: 3532.22 0.000687 3.47 0.000061 ( 0.006792 -0.003138 -0.002177) 8: 3553.96 0.002224 11.24 0.000195 ( 0.012984 0.004205 0.003002) * 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 3 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 18.02 AMU 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. 1591.02 E(vib) ... 0.00 freq. 3532.22 E(vib) ... 0.00 freq. 3553.96 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 ... -5.07012398 Eh Zero point energy ... 0.01976814 Eh 12.40 kcal/mol Thermal vibrational correction ... 0.00000336 Eh 0.00 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 -5.04751994 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00283590 Eh 1.78 kcal/mol Non-thermal (ZPE) correction 0.01976814 Eh 12.40 kcal/mol ----------------------------------------------------------------------- Total correction 0.02260404 Eh 14.18 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -5.04751994 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -5.04657573 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C2v, Symmetry Number: 2 Rotational constants in cm-1: 26.033328 14.586495 9.348515 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- 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 ... 0.00000380 Eh 0.00 kcal/mol Rotational entropy ... 0.00499716 Eh 3.14 kcal/mol Translational entropy ... 0.01644380 Eh 10.32 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.02144476 Eh 13.46 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 : -------------------------------------------------------- | sn= 1 | S(rot)= 0.00565162 Eh 3.55 kcal/mol| | sn= 2 | S(rot)= 0.00499716 Eh 3.14 kcal/mol| | sn= 3 | S(rot)= 0.00461433 Eh 2.90 kcal/mol| | sn= 4 | S(rot)= 0.00434270 Eh 2.73 kcal/mol| | sn= 5 | S(rot)= 0.00413202 Eh 2.59 kcal/mol| | sn= 6 | S(rot)= 0.00395987 Eh 2.48 kcal/mol| | sn= 7 | S(rot)= 0.00381433 Eh 2.39 kcal/mol| | sn= 8 | S(rot)= 0.00368825 Eh 2.31 kcal/mol| | sn= 9 | S(rot)= 0.00357704 Eh 2.24 kcal/mol| | sn=10 | S(rot)= 0.00347756 Eh 2.18 kcal/mol| | sn=11 | S(rot)= 0.00338757 Eh 2.13 kcal/mol| | sn=12 | S(rot)= 0.00330541 Eh 2.07 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -5.04657573 Eh Total entropy correction ... -0.02144476 Eh -13.46 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -5.06802049 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.00210349 Eh 1.32 kcal/mol Timings for individual modules: Sum of individual times ... 43.304 sec (= 0.722 min) Numerical frequency calculation ... 43.071 sec (= 0.718 min) 99.5 % XTB module ... 0.232 sec (= 0.004 min) 0.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 43 seconds 500 msec