************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sun Jan 26 08:41:01 2020 Host name : nazare043.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .MAX IT 100 *CCEXCI .NCCEXCI 1 1 1 1 1 1 1 1 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 3.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.50027246 Isotope 1 6 : 0.00000000 0.00000000 -1.99972754 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9997275398 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5002724602 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 1.852120 0.000000 Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 23.519191 0.000000 1.000000 0.000000 IC 23.519191 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 21487.94 MHz ( 0.716761 cm-1) @ Nuclear repulsion energy : 13.714285714286 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.00381444 0.00969535 0.03234019 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11672852 ( 24.0% ) HERMIT - Megabytes written: 133.661 Time used in TWOINT is 4.02 seconds Total CPU time used in HERMIT: 4.33 seconds Total wall time used in HERMIT: 1.10 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 1 1 1 1 NCCEXCI for triplet: 1 1 1 1 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.681282 -11.338857 -1.328178 -0.793745 -0.550570 -0.312269 Huckel EWMO eigenvalues for symmetry : 2 -0.635675 -0.387425 Huckel EWMO eigenvalues for symmetry : 3 -0.635675 -0.387425 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sun Jan 26 08:41:02 2020 Host name : nazare043.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.10 seconds WALL time used in FORMSUP is 0.52 seconds @ 1 -112.023349942 2.54D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.987707 @ MULPOP C 1.27; O -1.27; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.143025895 4.89D+00 8.80D-01 5 1 1 0 Virial theorem: -V/T = 2.025148 @ MULPOP C -1.29; O 1.29; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.296795444 1.21D+00 -1.15D+00 5 1 1 0 Virial theorem: -V/T = 2.016576 @ MULPOP C -0.02; O 0.02; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.384026829 1.43D-01 -8.72D-02 5 1 1 0 Virial theorem: -V/T = 2.008819 @ MULPOP C 0.40; O -0.40; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.390696480 1.26D-01 -6.67D-03 5 1 1 0 Virial theorem: -V/T = 2.007985 @ MULPOP C 0.48; O -0.48; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.394491659 1.10D-01 -3.80D-03 5 1 1 0 Virial theorem: -V/T = 2.007945 @ MULPOP C 0.47; O -0.47; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.409543148 8.04D-02 -1.51D-02 5 1 1 0 Virial theorem: -V/T = 2.006616 @ MULPOP C 0.40; O -0.40; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -112.409935543 5.27D-02 -3.92D-04 5 1 1 0 Virial theorem: -V/T = 2.006373 @ MULPOP C 0.45; O -0.45; 8 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 9 -112.410569592 4.86D-02 -6.34D-04 5 1 1 0 Virial theorem: -V/T = 2.005292 @ MULPOP C 0.39; O -0.39; 9 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 10 -112.411058318 2.13D-03 -4.89D-04 5 1 1 0 Virial theorem: -V/T = 2.005702 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 11 -112.411059301 1.66D-03 -9.83D-07 5 1 1 0 Virial theorem: -V/T = 2.005695 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 12 -112.411059625 6.41D-04 -3.24D-07 5 1 1 0 Virial theorem: -V/T = 2.005688 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 13 -112.411059700 1.78D-04 -7.54D-08 5 1 1 0 Virial theorem: -V/T = 2.005682 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 14 -112.411059707 2.02D-05 -6.86D-09 5 1 1 0 Virial theorem: -V/T = 2.005684 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 15 -112.411059707 6.06D-07 -8.32D-11 5 1 1 0 @ *** DIIS converged in 15 iterations ! @ Converged SCF energy, gradient: -112.411059707310 6.06D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -20.61232126 -11.52187566 -1.20670572 -0.81051470 -0.46803373 0.12070529 0.17949455 0.27955486 0.48380938 0.53886834 0.70738131 0.78157477 0.84130006 1.11323650 1.28246958 1.56496095 1.67280231 1.85241801 1.88048294 1.88949496 2.03546161 2.18486761 2.37128101 3.09352473 3.49974288 2 B1 -0.47532576 -0.02447298 0.27571704 0.55109739 0.66162273 0.94679541 1.42435248 1.71279979 1.95831512 2.05052455 2.22590552 2.28674663 3.52639622 3.56310988 3.93607087 4.14322981 4.41684488 4.95381631 5.46236509 5.97233607 6.12266879 3 B2 -0.47532576 -0.02447298 0.27571704 0.55109739 0.66162273 0.94679541 1.42435248 1.71279979 1.95831512 2.05052455 2.22590552 2.28674663 3.52639622 3.56310988 3.93607087 4.14322981 4.41684488 4.95381631 5.46236509 5.97233607 6.12266879 4 A2 0.53886983 1.28247082 1.67280228 1.88949390 3.49974317 3.72843347 4.19042465 4.95489413 5.08991095 6.15682963 7.30755681 9.37790635 9.40743133 11.53797266 12.18928305 21.35257588 E(LUMO) : -0.02447298 au (symmetry 3) - E(HOMO) : -0.46803373 au (symmetry 1) ------------------------------------------ gap : 0.44356075 au NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS Largest off-diagonal Fock matrix element is 9.71D-01 --- Writing SIRIFC interface file CPU and wall time for SCF : 2.767 0.934 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.411059707310 @ Nuclear repulsion: 13.714285714286 @ Electronic energy: -126.125345421596 @ Final gradient norm: 0.000000606489 Date and time (Linux) : Sun Jan 26 08:41:03 2020 Host name : nazare043.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 26Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s 0.0000 1.0019 -0.0025 0.0039 -0.0022 -0.0012 -0.0129 2 C :s 0.0001 0.0054 0.1826 -0.9815 -0.1091 0.3338 0.2421 3 C :s 0.0002 0.0065 -0.0086 -0.0111 0.0105 0.2230 1.3094 4 C :s -0.0007 -0.0158 0.0071 -0.0397 0.0014 0.0396 0.2300 5 C :s 0.0001 -0.0056 -0.0101 0.1032 -0.1013 -0.4839 -5.9823 6 C :pz 0.0000 0.0111 0.1005 0.0675 0.8264 0.5140 -0.2638 7 C :pz 0.0004 -0.0062 0.0057 -0.0062 -0.0094 0.1366 0.1730 8 C :pz -0.0016 -0.0067 -0.0296 0.0008 0.0127 -0.6285 -0.8391 9 C :pz 0.0000 -0.0027 -0.0122 0.0023 -0.0541 0.8093 0.0317 10 C :dxx -0.0000 -0.0009 0.0008 -0.0030 -0.0004 -0.0046 -0.0227 11 C :dyy -0.0000 -0.0009 0.0008 -0.0030 -0.0004 -0.0046 -0.0227 12 C :dzz 0.0001 -0.0014 0.0008 -0.0041 -0.0006 0.0020 -0.0184 13 C :dxx 0.0003 0.0041 -0.0082 0.0102 -0.0037 0.0720 0.2797 14 C :dyy 0.0003 0.0041 -0.0082 0.0102 -0.0037 0.0720 0.2797 15 C :dzz -0.0005 0.0067 0.0061 0.0082 0.0220 -0.0131 0.2740 16 C :dxx -0.0000 0.0014 -0.0052 -0.0034 0.0088 0.1381 0.9187 17 C :dyy -0.0000 0.0014 -0.0052 -0.0034 0.0088 0.1381 0.9187 18 C :dzz -0.0002 0.0014 0.0013 -0.0082 0.0169 0.1855 0.9132 22 C :fxxz 0.0002 0.0003 0.0021 -0.0001 -0.0008 0.0691 0.0828 23 C :fyyz 0.0002 0.0003 0.0021 -0.0001 -0.0008 0.0691 0.0828 24 C :fzzz 0.0001 0.0005 0.0042 -0.0013 -0.0027 0.0706 0.0838 26 C :g500 -0.0000 -0.0006 0.0009 -0.0019 0.0006 -0.0049 -0.0121 27 C :g500 0.0000 -0.0008 0.0001 -0.0018 -0.0007 -0.0004 -0.0106 29 C :g500 0.0000 -0.0008 0.0001 -0.0018 -0.0007 -0.0004 -0.0106 31 O :s 1.0016 -0.0000 -0.0064 -0.0002 -0.0026 -0.0031 0.0043 32 O :s 0.0053 0.0001 0.9240 0.2464 -0.1719 -0.1935 0.1375 33 O :s 0.0004 -0.0002 0.0055 0.0047 0.0065 0.0312 -0.0440 34 O :s -0.0034 0.0000 -0.0107 -0.0014 0.0054 0.1652 -0.1554 35 O :s -0.0020 0.0003 0.0049 0.0357 -0.1368 -0.8940 0.8574 36 O :pz -0.0074 0.0002 -0.0120 0.1589 -0.4682 0.6447 -0.1206 37 O :pz 0.0047 -0.0011 0.0027 -0.0034 -0.0026 0.1201 -0.1358 38 O :pz 0.0020 0.0024 -0.0157 -0.0004 0.0339 -0.4830 0.5416 39 O :pz 0.0015 0.0000 0.0006 -0.0055 -0.0300 0.6024 -0.3705 46 O :dxx 0.0001 -0.0001 0.0023 0.0019 0.0065 0.0632 -0.0685 47 O :dyy 0.0001 -0.0001 0.0023 0.0019 0.0065 0.0632 -0.0685 48 O :dzz 0.0006 -0.0005 0.0024 -0.0066 0.0228 0.0397 -0.0541 52 O :fxxz 0.0001 -0.0003 0.0016 -0.0006 -0.0028 0.0528 -0.0561 53 O :fyyz 0.0001 -0.0003 0.0016 -0.0006 -0.0028 0.0528 -0.0561 54 O :fzzz 0.0000 -0.0002 0.0009 0.0013 -0.0070 0.0573 -0.0622 Orbital 8 9 10 11 12 13 14 1 C :s -0.0023 -0.0078 0.0000 0.0287 0.0591 0.0206 0.0263 2 C :s 0.1327 -0.0271 0.0000 0.2847 0.8147 0.2722 0.2519 3 C :s 0.2097 -0.0574 -0.0000 -0.8211 -3.1232 -1.0788 -1.1311 4 C :s 0.4764 0.6336 0.0000 0.7041 2.5247 1.9029 1.5144 5 C :s -2.3389 -0.5751 -0.0000 -0.1553 8.3915 -0.9409 0.2064 6 C :pz 0.5279 -0.0115 0.0000 0.0651 -0.1068 -0.7348 0.8678 7 C :pz -0.8173 -0.4683 0.0000 0.7005 -0.3245 -1.0571 3.5899 8 C :pz 3.7377 1.9727 -0.0000 -3.3257 1.5295 4.6164 -14.8690 9 C :pz -2.5238 -0.2291 -0.0000 -0.7579 1.0734 -2.2573 0.1534 10 C :dxx 0.0110 -0.0231 0.2002 -0.0313 0.0137 0.1125 0.0978 11 C :dyy 0.0110 -0.0231 -0.2002 -0.0313 0.0137 0.1125 0.0978 12 C :dzz -0.0172 0.0657 -0.0000 0.0843 0.1063 -0.1715 -0.2009 13 C :dxx -0.0310 0.1206 -1.0349 0.0396 -0.4716 -0.7132 -0.6829 14 C :dyy -0.0310 0.1206 1.0349 0.0396 -0.4716 -0.7132 -0.6829 15 C :dzz 0.1384 -0.3412 0.0000 -0.5380 -0.9508 0.7436 0.9035 16 C :dxx 0.2903 -0.0494 0.6527 -0.5385 -2.0673 0.0146 -0.1985 17 C :dyy 0.2903 -0.0494 -0.6527 -0.5385 -2.0673 0.0146 -0.1985 18 C :dzz 0.0579 0.5749 -0.0000 -0.5271 -1.3611 -1.5554 -1.6854 19 C :fxxz -0.0220 -0.0050 0.0004 0.0125 -0.0066 -0.0317 0.0734 20 C :fyyz -0.0220 -0.0050 -0.0004 0.0125 -0.0066 -0.0317 0.0734 21 C :fzzz -0.0191 -0.0131 -0.0000 0.0220 -0.0109 -0.0231 0.0667 22 C :fxxz -0.3794 -0.2122 -0.0008 0.3261 -0.1564 -0.5022 1.5469 23 C :fyyz -0.3794 -0.2122 0.0008 0.3261 -0.1564 -0.5022 1.5469 24 C :fzzz -0.3996 -0.1553 0.0000 0.2886 -0.1371 -0.5363 1.5957 25 C :g500 0.0057 -0.0118 0.0965 -0.0169 -0.0038 0.0487 0.0443 26 C :g500 0.0113 -0.0236 0.0000 -0.0338 -0.0077 0.0974 0.0887 27 C :g500 -0.0021 0.0147 0.0956 0.0233 0.0344 -0.0336 -0.0531 28 C :g500 0.0057 -0.0118 -0.0965 -0.0169 -0.0038 0.0487 0.0443 29 C :g500 -0.0021 0.0147 -0.0956 0.0233 0.0344 -0.0336 -0.0531 30 C :g500 -0.0087 0.0317 -0.0000 0.0385 0.0388 -0.0833 -0.0962 31 O :s 0.0208 0.0831 -0.0000 0.0768 -0.0525 0.0552 0.0242 32 O :s 0.1075 0.0607 -0.0000 0.0834 -0.0495 0.1431 0.1523 33 O :s -0.2347 -0.8793 -0.0000 -0.8848 0.6115 -0.6144 -0.1687 34 O :s -0.4359 -0.0127 -0.0000 -1.2443 1.0362 -1.1961 -0.7483 35 O :s 2.7004 2.9246 0.0000 6.9661 -5.5197 6.6896 4.2637 36 O :pz 0.3062 -0.3786 -0.0000 0.4684 -0.0545 -0.2367 -0.2781 37 O :pz -0.1438 0.5217 0.0000 -0.9771 0.2454 0.1951 0.4870 38 O :pz 0.5915 -2.1650 -0.0000 3.7204 -1.0052 -0.6677 -1.9362 39 O :pz -0.5828 1.5115 -0.0000 -2.8989 1.1769 -1.2596 -1.3685 40 O :dxx -0.0086 -0.0315 0.0031 -0.0304 0.0195 -0.0203 -0.0051 41 O :dyy -0.0086 -0.0315 -0.0031 -0.0304 0.0195 -0.0203 -0.0051 42 O :dzz -0.0056 -0.0312 -0.0000 -0.0298 0.0249 -0.0242 -0.0150 43 O :dxx -0.0155 -0.0659 -0.0085 -0.0532 0.0447 -0.0409 -0.0160 44 O :dyy -0.0155 -0.0659 0.0085 -0.0532 0.0447 -0.0409 -0.0160 45 O :dzz -0.0215 -0.0587 -0.0000 -0.0824 0.0350 -0.0426 0.0145 46 O :dxx -0.2664 -0.5821 0.0198 -0.8963 0.6399 -0.6873 -0.2962 47 O :dyy -0.2664 -0.5821 -0.0198 -0.8963 0.6399 -0.6873 -0.2962 48 O :dzz -0.2032 -0.7342 -0.0000 -0.7945 0.5913 -0.5866 -0.2419 49 O :fxxz -0.0032 0.0144 -0.0006 -0.0155 0.0065 0.0002 0.0066 50 O :fyyz -0.0032 0.0144 0.0006 -0.0155 0.0065 0.0002 0.0066 51 O :fzzz -0.0015 0.0111 0.0000 -0.0128 0.0032 0.0020 0.0032 52 O :fxxz -0.0542 0.2390 0.0015 -0.3934 0.0984 0.0768 0.1781 53 O :fyyz -0.0542 0.2390 -0.0015 -0.3934 0.0984 0.0768 0.1781 54 O :fzzz -0.0681 0.2485 0.0000 -0.4035 0.1119 0.0675 0.2114 55 O :g500 -0.0028 -0.0112 0.0008 -0.0099 0.0062 -0.0063 -0.0007 56 O :g500 -0.0055 -0.0223 -0.0000 -0.0197 0.0125 -0.0127 -0.0015 57 O :g500 -0.0059 -0.0194 0.0009 -0.0206 0.0157 -0.0154 -0.0044 58 O :g500 -0.0028 -0.0112 -0.0008 -0.0099 0.0062 -0.0063 -0.0007 59 O :g500 -0.0059 -0.0194 -0.0009 -0.0206 0.0157 -0.0154 -0.0044 60 O :g500 -0.0019 -0.0082 -0.0000 -0.0107 0.0091 -0.0095 -0.0086 Orbital 15 13 C :dxx 0.0525 14 C :dyy -0.0525 16 C :dxx 0.0815 17 C :dyy -0.0815 19 C :fxxz 0.0126 20 C :fyyz -0.0126 22 C :fxxz -0.0990 23 C :fyyz 0.0990 40 O :dxx -0.0417 41 O :dyy 0.0417 43 O :dxx 0.1330 44 O :dyy -0.1330 46 O :dxx -0.5126 47 O :dyy 0.5126 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.1801 -0.8101 0.5456 -0.0650 0.0715 -1.2301 0.0194 2 C :px -0.0035 -0.0745 -1.0340 -0.0961 -0.0628 -2.8780 0.5348 3 C :px 0.0342 0.3848 4.7685 0.4648 0.2933 12.1932 -2.1352 4 C :px -0.0226 -0.3495 -2.0054 0.2220 -0.6108 -1.3188 0.0347 5 C :dxz -0.0024 0.0058 0.0203 -0.1970 -0.3446 -0.0064 -0.3452 6 C :dxz -0.0056 -0.0277 -0.0985 1.0009 1.7622 0.0243 2.0136 7 C :dxz -0.0255 0.0219 0.0490 -0.6112 -1.3375 -0.0522 -0.8778 8 C :fxxx -0.0005 -0.0033 -0.0262 -0.0026 -0.0015 -0.0655 0.0147 9 C :fxyy -0.0005 -0.0033 -0.0262 -0.0026 -0.0015 -0.0655 0.0147 10 C :fxzz -0.0004 -0.0018 -0.0275 -0.0057 0.0010 -0.0611 -0.0052 11 C :fxxx -0.0034 -0.0435 -0.4880 -0.0551 -0.0233 -1.3123 0.1887 12 C :fxyy -0.0034 -0.0435 -0.4880 -0.0551 -0.0233 -1.3123 0.1887 13 C :fxzz -0.0086 -0.0376 -0.4896 -0.0419 -0.0333 -1.3222 0.4172 14 C :g500 -0.0001 0.0028 0.0095 -0.0938 -0.1635 -0.0020 -0.1695 15 C :g500 -0.0001 0.0028 0.0095 -0.0938 -0.1635 -0.0020 -0.1695 16 C :g500 -0.0007 0.0027 0.0096 -0.0947 -0.1620 -0.0021 -0.1750 17 O :px -0.9136 0.2811 0.0353 0.6193 -0.2581 -0.1245 -0.1714 18 O :px -0.0070 0.0398 0.0312 -1.0923 0.7851 0.0927 -0.2048 19 O :px 0.0614 -0.1564 -0.1119 4.1827 -2.9777 -0.3531 0.7600 20 O :px -0.0683 0.1197 0.1470 -1.5505 1.6218 0.2483 0.4246 21 O :dxz 0.0015 0.0003 -0.0023 -0.0004 0.0069 -0.0046 -0.0620 22 O :dxz 0.0022 0.0037 0.0079 0.0044 0.0003 0.0084 0.1690 23 O :dxz 0.0123 0.0077 -0.0068 -0.0159 0.0109 -0.0206 -0.9956 24 O :fxxx -0.0004 0.0006 0.0001 -0.0182 0.0127 0.0007 -0.0044 25 O :fxyy -0.0004 0.0006 0.0001 -0.0182 0.0127 0.0007 -0.0044 26 O :fxzz -0.0014 0.0009 0.0006 -0.0175 0.0100 0.0013 -0.0021 27 O :fxxx -0.0059 0.0174 0.0113 -0.4637 0.3251 0.0349 -0.0912 28 O :fxyy -0.0059 0.0174 0.0113 -0.4637 0.3251 0.0349 -0.0912 29 O :fxzz -0.0101 0.0167 0.0110 -0.4628 0.3337 0.0313 -0.0962 Orbital 8 9 10 11 1 C :px -0.0091 0.0778 0.0000 1.0288 2 C :px -0.1153 0.0389 -0.0000 -2.4919 3 C :px 0.5391 0.0034 0.0000 11.5703 4 C :px -0.0375 0.3854 0.0000 -1.3209 5 C :dxz -0.9923 0.5140 0.0000 -0.0422 6 C :dxz 6.0297 -3.1637 -0.0000 0.2794 7 C :dxz -1.0473 0.8540 0.0000 -0.1066 8 C :fxxx -0.0030 0.0012 0.0153 -0.0965 9 C :fxyy -0.0030 0.0012 -0.0458 -0.0965 10 C :fxzz -0.0042 -0.0235 -0.0000 -0.0947 11 C :fxxx -0.0634 -0.0758 0.1901 -1.6601 12 C :fxyy -0.0634 -0.0758 -0.5702 -1.6601 13 C :fxzz -0.0524 0.1500 -0.0000 -1.7185 14 C :g500 -0.5101 0.2620 0.0214 -0.0223 15 C :g500 -0.5101 0.2620 -0.0641 -0.0223 16 C :g500 -0.5158 0.2588 0.0000 -0.0238 17 O :px -0.2596 -0.5579 -0.0000 0.0240 18 O :px -1.4267 -3.5235 0.0000 0.1908 19 O :px 5.3162 12.9581 -0.0000 -0.6761 20 O :px -0.3948 -1.7018 -0.0000 0.1796 21 O :dxz 0.0270 0.0036 -0.0000 -0.0079 22 O :dxz -0.0818 0.0189 0.0000 0.0319 23 O :dxz 0.3482 0.2928 0.0000 -0.0828 24 O :fxxx -0.0223 -0.0546 -0.0033 0.0007 25 O :fxyy -0.0223 -0.0546 0.0098 0.0007 26 O :fxzz -0.0271 -0.0526 0.0000 0.0039 27 O :fxxx -0.6189 -1.4769 -0.0437 0.0745 28 O :fxyy -0.6189 -1.4769 0.1310 0.0745 29 O :fxzz -0.5752 -1.4997 0.0000 0.0352 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.1801 -0.8101 0.5456 0.0650 0.0715 -1.2301 0.0194 2 C :py -0.0035 -0.0745 -1.0340 0.0961 -0.0628 -2.8780 0.5348 3 C :py 0.0342 0.3848 4.7685 -0.4648 0.2933 12.1932 -2.1352 4 C :py -0.0226 -0.3495 -2.0054 -0.2220 -0.6108 -1.3188 0.0347 5 C :dyz -0.0024 0.0058 0.0203 0.1970 -0.3446 -0.0064 -0.3452 6 C :dyz -0.0056 -0.0277 -0.0985 -1.0009 1.7622 0.0243 2.0136 7 C :dyz -0.0255 0.0219 0.0490 0.6112 -1.3375 -0.0522 -0.8778 8 C :fxxy -0.0005 -0.0033 -0.0262 0.0026 -0.0015 -0.0655 0.0147 9 C :fyyy -0.0005 -0.0033 -0.0262 0.0026 -0.0015 -0.0655 0.0147 10 C :fyzz -0.0004 -0.0018 -0.0275 0.0057 0.0010 -0.0611 -0.0052 11 C :fxxy -0.0034 -0.0435 -0.4880 0.0551 -0.0233 -1.3123 0.1887 12 C :fyyy -0.0034 -0.0435 -0.4880 0.0551 -0.0233 -1.3123 0.1887 13 C :fyzz -0.0086 -0.0376 -0.4896 0.0419 -0.0333 -1.3222 0.4172 14 C :g500 -0.0001 0.0028 0.0095 0.0938 -0.1635 -0.0020 -0.1695 15 C :g500 -0.0001 0.0028 0.0095 0.0938 -0.1635 -0.0020 -0.1695 16 C :g500 -0.0007 0.0027 0.0096 0.0947 -0.1620 -0.0021 -0.1750 17 O :py -0.9136 0.2811 0.0353 -0.6193 -0.2581 -0.1245 -0.1714 18 O :py -0.0070 0.0398 0.0312 1.0923 0.7851 0.0927 -0.2048 19 O :py 0.0614 -0.1564 -0.1119 -4.1827 -2.9777 -0.3531 0.7600 20 O :py -0.0683 0.1197 0.1470 1.5505 1.6218 0.2483 0.4246 21 O :dyz 0.0015 0.0003 -0.0023 0.0004 0.0069 -0.0046 -0.0620 22 O :dyz 0.0022 0.0037 0.0079 -0.0044 0.0003 0.0084 0.1690 23 O :dyz 0.0123 0.0077 -0.0068 0.0159 0.0109 -0.0206 -0.9956 24 O :fxxy -0.0004 0.0006 0.0001 0.0182 0.0127 0.0007 -0.0044 25 O :fyyy -0.0004 0.0006 0.0001 0.0182 0.0127 0.0007 -0.0044 26 O :fyzz -0.0014 0.0009 0.0006 0.0175 0.0100 0.0013 -0.0021 27 O :fxxy -0.0059 0.0174 0.0113 0.4637 0.3251 0.0349 -0.0912 28 O :fyyy -0.0059 0.0174 0.0113 0.4637 0.3251 0.0349 -0.0912 29 O :fyzz -0.0101 0.0167 0.0110 0.4628 0.3337 0.0313 -0.0962 Orbital 8 9 10 11 1 C :py -0.0091 0.0778 0.0000 1.0288 2 C :py -0.1153 0.0389 -0.0000 -2.4919 3 C :py 0.5391 0.0034 0.0000 11.5703 4 C :py -0.0375 0.3854 0.0000 -1.3209 5 C :dyz -0.9923 0.5140 0.0000 -0.0422 6 C :dyz 6.0297 -3.1637 -0.0000 0.2794 7 C :dyz -1.0473 0.8540 0.0000 -0.1066 8 C :fxxy -0.0030 0.0012 -0.0458 -0.0965 9 C :fyyy -0.0030 0.0012 0.0153 -0.0965 10 C :fyzz -0.0042 -0.0235 -0.0000 -0.0947 11 C :fxxy -0.0634 -0.0758 -0.5702 -1.6601 12 C :fyyy -0.0634 -0.0758 0.1901 -1.6601 13 C :fyzz -0.0524 0.1500 -0.0000 -1.7185 14 C :g500 -0.5101 0.2620 -0.0641 -0.0223 15 C :g500 -0.5101 0.2620 0.0214 -0.0223 16 C :g500 -0.5158 0.2588 0.0000 -0.0238 17 O :py -0.2596 -0.5579 -0.0000 0.0240 18 O :py -1.4267 -3.5235 0.0000 0.1908 19 O :py 5.3162 12.9581 -0.0000 -0.6761 20 O :py -0.3948 -1.7018 -0.0000 0.1796 21 O :dyz 0.0270 0.0036 -0.0000 -0.0079 22 O :dyz -0.0818 0.0189 -0.0000 0.0319 23 O :dyz 0.3482 0.2928 0.0000 -0.0828 24 O :fxxy -0.0223 -0.0546 0.0098 0.0007 25 O :fyyy -0.0223 -0.0546 -0.0033 0.0007 26 O :fyzz -0.0271 -0.0526 0.0000 0.0039 27 O :fxxy -0.6189 -1.4769 0.1310 0.0745 28 O :fyyy -0.6189 -1.4769 -0.0437 0.0745 29 O :fyzz -0.5752 -1.4997 0.0000 0.0352 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.3992 0.0119 -1.1524 0.1243 -0.6098 2.6091 0.2171 2 C :dxy 2.0635 -0.1116 6.9584 -0.7473 2.7903 -11.8399 -1.0029 3 C :dxy -1.3047 -0.1608 -1.2404 0.1871 -0.3258 1.0479 0.1790 4 C :fxyz -0.0010 -0.0254 -0.0103 -0.1050 -0.0156 -0.0026 0.0191 5 C :fxyz 0.0022 0.1995 0.1015 1.0263 -0.1933 -0.0472 0.0789 6 C :g500 -0.1923 0.0082 -0.5929 0.0638 -0.3079 1.2453 0.1092 7 C :g500 -0.1923 0.0082 -0.5929 0.0638 -0.3079 1.2453 0.1092 8 C :g500 -0.1905 0.0143 -0.5968 0.0620 -0.2105 1.2682 0.0480 9 O :dxy -0.0062 0.0834 0.0012 -0.0158 -0.0113 0.0068 0.0080 10 O :dxy 0.0179 -0.2662 0.0017 0.0238 0.1168 -0.0735 1.0100 11 O :dxy -0.0391 1.0247 0.0776 -0.3511 -0.0093 0.0121 -0.7483 12 O :fxyz 0.0011 0.0007 0.0029 0.0097 0.0906 0.0223 -0.0061 13 O :fxyz -0.0030 -0.0091 -0.0218 -0.0792 -0.9988 -0.2559 0.0483 14 O :g500 -0.0018 0.0163 -0.0008 -0.0009 -0.0036 0.0023 0.0319 15 O :g500 -0.0018 0.0163 -0.0008 -0.0009 -0.0036 0.0023 0.0319 16 O :g500 -0.0018 0.0178 0.0006 0.0009 -0.0009 -0.0010 0.0350 Orbital 8 9 10 1 C :dxy 0.0000 0.0227 -0.0220 2 C :dxy 0.0000 -0.0908 0.1535 3 C :dxy 0.0000 0.0457 -0.0381 4 C :fxyz 0.0000 0.0634 1.1843 5 C :fxyz -0.0000 0.0229 -0.5728 6 C :g500 -0.2887 -0.0994 -0.0097 7 C :g500 0.2887 -0.0994 -0.0097 8 C :g500 -0.0000 0.6560 -0.0529 9 O :dxy 0.0000 0.0043 -0.0225 10 O :dxy 0.0000 0.0941 0.0371 11 O :dxy -0.0000 -0.1448 0.1028 13 O :fxyz 0.0000 0.2026 -0.0971 16 O :g500 -0.0000 0.0238 -0.0250 Total CPU time used in SIRIUS : 2.86 seconds Total wall time used in SIRIUS : 0.96 seconds Date and time (Linux) : Sun Jan 26 08:41:03 2020 Host name : nazare043.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -112.8799955284609098 Iter. 1: Coupled cluster CC2 energy : -112.8797977823830223 Iter. 2: Coupled cluster CC2 energy : -112.9161442391375800 Iter. 3: Coupled cluster CC2 energy : -112.9009029974525902 Iter. 4: Coupled cluster CC2 energy : -112.7766089475260998 Iter. 5: Coupled cluster CC2 energy : -112.7180909204287502 Iter. 6: Coupled cluster CC2 energy : -112.7243516023601160 Iter. 7: Coupled cluster CC2 energy : -112.7598743062352895 Iter. 8: Coupled cluster CC2 energy : -112.7784736933952701 Iter. 9: Coupled cluster CC2 energy : -112.8376830909468111 Iter. 10: Coupled cluster CC2 energy : -112.8254373291069896 Iter. 11: Coupled cluster CC2 energy : -112.8459566190567642 Iter. 12: Coupled cluster CC2 energy : -112.8244531945837679 Iter. 13: Coupled cluster CC2 energy : -112.8003719835321590 Iter. 14: Coupled cluster CC2 energy : -112.6159597818929967 Iter. 15: Coupled cluster CC2 energy : -112.8068920893251601 Iter. 16: Coupled cluster CC2 energy : -112.8615784431105027 Iter. 17: Coupled cluster CC2 energy : -112.9301831398458660 Iter. 18: Coupled cluster CC2 energy : -112.9121881703891432 Iter. 19: Coupled cluster CC2 energy : -112.9507225076532251 Iter. 20: Coupled cluster CC2 energy : -112.9003255318806964 Iter. 21: Coupled cluster CC2 energy : -112.7756916292436671 Iter. 22: Coupled cluster CC2 energy : -112.7843759905626229 Iter. 23: Coupled cluster CC2 energy : -112.6922065455322297 Iter. 24: Coupled cluster CC2 energy : -113.0167046403167888 Iter. 25: Coupled cluster CC2 energy : -113.0968949116598168 Iter. 26: Coupled cluster CC2 energy : -113.0277864698218053 Iter. 27: Coupled cluster CC2 energy : -113.0828565451745646 Iter. 28: Coupled cluster CC2 energy : -113.0932114353611695 Iter. 29: Coupled cluster CC2 energy : -113.1156380606624339 Iter. 30: Coupled cluster CC2 energy : -113.1299515425707085 Iter. 31: Coupled cluster CC2 energy : -113.1352103127187263 Iter. 32: Coupled cluster CC2 energy : -113.1350773158344225 Iter. 33: Coupled cluster CC2 energy : -113.1350887045845042 Iter. 34: Coupled cluster CC2 energy : -113.1349307593056750 Iter. 35: Coupled cluster CC2 energy : -113.1349898693512728 Iter. 36: Coupled cluster CC2 energy : -113.1348184605107292 Iter. 37: Coupled cluster CC2 energy : -113.1348302808512329 Iter. 38: Coupled cluster CC2 energy : -113.1347977632559036 Iter. 39: Coupled cluster CC2 energy : -113.1347923880261135 Iter. 40: Coupled cluster CC2 energy : -113.1347907548790630 Iter. 41: Coupled cluster CC2 energy : -113.1347889929762687 Iter. 42: Coupled cluster CC2 energy : -113.1347896508112143 Iter. 43: Coupled cluster CC2 energy : -113.1347891532172127 Iter. 44: Coupled cluster CC2 energy : -113.1347888932735373 Iter. 45: Coupled cluster CC2 energy : -113.1347887874850642 Iter. 46: Coupled cluster CC2 energy : -113.1347887444192963 Iter. 47: Coupled cluster CC2 energy : -113.1347887201487623 Iter. 48: Coupled cluster CC2 energy : -113.1347887127180911 CC2 energy converged to within 0.10D-07 is -113.134788712718 Final 2-norm of the CC vector function: 7.93800006D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4110597073 Total MP2 energy: -112.8799955285 Total CC2 energy: -113.1347887127 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1692504303 4.6055384862 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.965538282432732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3582 % Double Excitation Contribution : 34.6418 % ||T1||/||T2|| : 1.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.552185 | | 3 3 | 1 1 | 307 | | 0.552209 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.212980 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.359940 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.212989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9111 Printed all single excitations greater than 0.161689 Printed all double excitations greater than 0.117715 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1456162191 3.9624188857 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.989172493597707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3750 % Double Excitation Contribution (+/-): 4.5386 % / 1.0864 % ||T1||/||T2|| : 4.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.665107 | | 3 3 | 1 1 | 307 | | 0.665048 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.172687 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.050420 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.050427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.194294 Printed all double excitations greater than 0.047434 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2358631194 6.4181619636 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.898925593294081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3842 % Double Excitation Contribution : 16.6158 % ||T1||/||T2|| : 2.2402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.879624 | | 2 1 | 2 5 | 126 | | -0.187294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.144306 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.132399 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.110361 | | 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.083717 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.169733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.182630 Printed all double excitations greater than 0.081525 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1975750005 5.3762892491 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.937213712210621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2235 % Double Excitation Contribution (+/-): 1.3006 % / 3.4759 % ||T1||/||T2|| : 4.4650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.234917 | | 2 1 | 1 5 | 125 | | 0.909148 | | 2 1 | 2 5 | 126 | | -0.201718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.061012 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.079578 | | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.051660 | | 2 1 1 1 | 15 23 5 4 | 139 188 | (-) 42401 | -0.044034 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.059453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043710 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2358631194 6.4181619636 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.898925593294109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3842 % Double Excitation Contribution : 16.6158 % ||T1||/||T2|| : 2.2402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.879624 | | 3 1 | 2 5 | 126 | | -0.187294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.169733 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.110361 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.132399 | | 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.083717 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.144306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.182630 Printed all double excitations greater than 0.081525 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.125 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1975750005 5.3762892491 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.937213712210635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2235 % Double Excitation Contribution (+/-): 1.3006 % / 3.4759 % ||T1||/||T2|| : 4.4650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.234917 | | 3 1 | 1 5 | 125 | | 0.909148 | | 3 1 | 2 5 | 126 | | -0.201718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.059453 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.051660 | | 4 1 2 1 | 15 23 1 4 | 170 188 | (-) 42432 | -0.044034 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.079578 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.061012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043710 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.112 1 1.99589062D-01 2.94480678D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.19958906 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00294481 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1912664426 5.2046246556 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.943522270133244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4287 % Double Excitation Contribution : 25.5713 % ||T1||/||T2|| : 1.7061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.593290 | | 3 2 | 1 1 | 81 | | -0.593194 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.204793 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.204828 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.204827 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.204794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.172544 Printed all double excitations greater than 0.101136 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1716319946 4.6703441472 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.963156718138634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9404 % Double Excitation Contribution (+/-): 0.7489 % / 6.3108 % ||T1||/||T2|| : 3.6284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.663443 | | 3 2 | 1 1 | 81 | | 0.663334 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.095732 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.095763 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.104759 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.104722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.192811 Printed all double excitations greater than 0.053140 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -113.1347887127180911 Iter. 1: Coupled cluster CCSD energy : -112.7284970749201989 Iter. 2: Coupled cluster CCSD energy : -112.9572005147260398 Iter. 3: Coupled cluster CCSD energy : -112.9770411563767567 Iter. 4: Coupled cluster CCSD energy : -112.9600639883579873 Iter. 5: Coupled cluster CCSD energy : -112.9440243866358173 Iter. 6: Coupled cluster CCSD energy : -112.9359872590145102 Iter. 7: Coupled cluster CCSD energy : -112.9326455057712764 Iter. 8: Coupled cluster CCSD energy : -112.9317274570345404 Iter. 9: Coupled cluster CCSD energy : -112.9316154042734723 Iter. 10: Coupled cluster CCSD energy : -112.9317019161686488 Iter. 11: Coupled cluster CCSD energy : -112.9316517431387581 Iter. 12: Coupled cluster CCSD energy : -112.9316740729313153 Iter. 13: Coupled cluster CCSD energy : -112.9316916198572898 Iter. 14: Coupled cluster CCSD energy : -112.9317173866511155 Iter. 15: Coupled cluster CCSD energy : -112.9317284555248193 Iter. 16: Coupled cluster CCSD energy : -112.9317330461461637 Iter. 17: Coupled cluster CCSD energy : -112.9317322601814482 Iter. 18: Coupled cluster CCSD energy : -112.9317328313990743 Iter. 19: Coupled cluster CCSD energy : -112.9317328075057389 Iter. 20: Coupled cluster CCSD energy : -112.9317328632871522 Iter. 21: Coupled cluster CCSD energy : -112.9317329649881572 Iter. 22: Coupled cluster CCSD energy : -112.9317330294126975 Iter. 23: Coupled cluster CCSD energy : -112.9317330544253792 Iter. 24: Coupled cluster CCSD energy : -112.9317330559732966 CCSD energy converged to within 0.10D-07 is -112.931733055973 Final 2-norm of the CC vector function: 6.98748367D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4110597073 Total RSTAR energy: -113.1347887127 Total CCSD energy: -112.9317330560 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 1 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1447096842 3.9377508164 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.787023371746486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2987 % Double Excitation Contribution : 11.7013 % ||T1||/||T2|| : 2.7470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.336200 | | 2 2 | 1 1 | 276 | | 0.598301 | | 3 3 | 1 1 | 307 | | 0.598447 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.133202 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.162501 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.133234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.187935 Printed all double excitations greater than 0.068414 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0345646206 0.9405511718 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.897168435353436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9165 % Double Excitation Contribution (+/-): 1.4898 % / 1.5937 % ||T1||/||T2|| : 5.6063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.675980 | | 3 3 | 1 1 | 307 | | 0.675944 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.048013 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.056988 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.048011 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.056985 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.077982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035120 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1134782222 3.0878995049 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.818254833729640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3411 % Double Excitation Contribution : 10.6589 % ||T1||/||T2|| : 2.8951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.916674 | | 2 1 | 2 5 | 126 | | -0.212932 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071599 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.182629 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.109785 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.090125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.189041 Printed all double excitations greater than 0.065296 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0790596697 2.1513230486 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.852673386239672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7755 % Double Excitation Contribution (+/-): 0.3554 % / 1.8691 % ||T1||/||T2|| : 6.6298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.939770 | | 2 1 | 2 5 | 126 | | -0.223383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.067221 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.033338 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.057952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197763 Printed all double excitations greater than 0.029830 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1134782222 3.0878995049 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.818254833729625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3411 % Double Excitation Contribution : 10.6589 % ||T1||/||T2|| : 2.8951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.916674 | | 3 1 | 2 5 | 126 | | -0.212932 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.071599 | | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.109785 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.182629 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.090125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.189041 Printed all double excitations greater than 0.065296 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0790596697 2.1513230486 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.852673386239672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7755 % Double Excitation Contribution (+/-): 0.3554 % / 1.8691 % ||T1||/||T2|| : 6.6298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.939770 | | 3 1 | 2 5 | 126 | | -0.223383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.057952 | | 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.067221 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.033338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197763 Printed all double excitations greater than 0.029830 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0681632607 1.8548166761 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.863569795266415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5997 % Double Excitation Contribution : 13.4003 % ||T1||/||T2|| : 2.5421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.644736 | | 3 2 | 1 1 | 81 | | -0.644634 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.108892 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.127104 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127126 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.127127 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.127102 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.108910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.186118 Printed all double excitations greater than 0.073213 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0542875638 1.4772397575 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.877445492131841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3533 % Double Excitation Contribution (+/-): 0.5853 % / 3.0614 % ||T1||/||T2|| : 5.1402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.680054 | | 3 2 | 1 1 | 81 | | 0.679940 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.039148 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.062251 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.047908 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.047918 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.059060 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.059047 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.039154 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.062262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038193 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -112.9317330559732966 Iter. 1: Coupled cluster CC3 energy : -113.0098105258348937 Iter. 2: Coupled cluster CC3 energy : -113.0050994669114743 Iter. 3: Coupled cluster CC3 energy : -113.0490593144169367 Iter. 4: Coupled cluster CC3 energy : -113.0832132951911007 Iter. 5: Coupled cluster CC3 energy : -113.0736966566168746 Iter. 6: Coupled cluster CC3 energy : -113.0766053813697880 Iter. 7: Coupled cluster CC3 energy : -113.0753073349621332 Iter. 8: Coupled cluster CC3 energy : -113.0754534473282860 Iter. 9: Coupled cluster CC3 energy : -113.0754301837987867 Iter. 10: Coupled cluster CC3 energy : -113.0754074964742699 Iter. 11: Coupled cluster CC3 energy : -113.0753800267991664 Iter. 12: Coupled cluster CC3 energy : -113.0753561462695700 Iter. 13: Coupled cluster CC3 energy : -113.0753257974198078 Iter. 14: Coupled cluster CC3 energy : -113.0753087580778526 Iter. 15: Coupled cluster CC3 energy : -113.0753061567700115 Iter. 16: Coupled cluster CC3 energy : -113.0753076693189882 Iter. 17: Coupled cluster CC3 energy : -113.0753074516350978 Iter. 18: Coupled cluster CC3 energy : -113.0753074880416165 Iter. 19: Coupled cluster CC3 energy : -113.0753074348197202 Iter. 20: Coupled cluster CC3 energy : -113.0753074470828778 Iter. 21: Coupled cluster CC3 energy : -113.0753074727509500 Iter. 22: Coupled cluster CC3 energy : -113.0753075016900482 Iter. 23: Coupled cluster CC3 energy : -113.0753075134062868 Iter. 24: Coupled cluster CC3 energy : -113.0753075232787239 CC3 energy converged to within 0.10D-07 is -113.075307523279 Final 2-norm of the CC vector function: 2.78264031D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4110597073 Total RSTAR energy: -112.9317330560 Total CC3 energy: -113.0753075233 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 1 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 1 1.74778380D-01 4.42489153D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.17477838 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.04424892 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.59224430D-01 6.15943993D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15922443 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06159440 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52003366D-01 6.66019523D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15200337 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06660195 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.51423333D-01 6.62056038D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15142333 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06620560 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.51190990D-01 6.74891781D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15119099 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06748918 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.51312069D-01 6.70890272D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15131207 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06708903 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.51790300D-01 6.75459238D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15179030 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06754592 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52089654D-01 6.72670275D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15208965 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06726703 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52104978D-01 6.72993398D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15210498 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06729934 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52098902D-01 6.72583046D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15209890 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06725830 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52018455D-01 6.73102771D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15201845 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06731028 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52088458D-01 6.74133443D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15208846 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06741334 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52033992D-01 6.73898966D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15203399 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06738990 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.52063401D-01 6.73881269D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15206340 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06738813 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.51709336D-01 6.76831016D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15170934 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06768310 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.51673367D-01 6.76199663D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15167337 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06761997 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.51696383D-01 6.76149426D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15169638 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06761494 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.51969359D-01 6.65293247D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15196936 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06652932 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.51961058D-01 6.65854142D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15196106 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06658541 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.51955955D-01 6.67611370D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15195596 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06676114 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 1 1.51946656D-01 6.65980911D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15194666 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.06659809 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.144710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1451076698 3.9485805556 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.930199853445814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.2455 % Double Excitation Contribution : 29.7545 % ||T1||/||T2|| : 1.5365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.578692 | | 3 3 | 1 1 | 307 | | 0.578657 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.300492 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.161189 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.300461 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.161187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.167625 Printed all double excitations greater than 0.109095 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145085 3.947973 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.930222179676548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.2272 % Double Excitation Contribution : 29.7728 % ||T1||/||T2|| : 1.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | -0.578606 | | 3 3 | 1 1 | 307 | | 0.578588 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.300611 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.161251 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.300589 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.161237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.167603 Printed all double excitations greater than 0.109129 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 1 roots. Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.034565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1104904456 3.0065979660 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.964817077706186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9554 % Double Excitation Contribution (+/-): 2.9560 % / 2.0887 % ||T1||/||T2|| : 4.3386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.248268 | | 2 2 | 1 1 | 276 | | 0.646634 | | 3 3 | 1 1 | 307 | | 0.646626 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.066675 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.066675 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.135529 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.052745 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.052745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044920 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.110490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111168 3.025041 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111172 3.025144 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.964135531511886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9143 % Double Excitation Contribution (+/-): 4.0089 % / 2.0768 % ||T1||/||T2|| : 3.9283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.256265 | | 2 2 | 1 1 | 276 | | 0.640734 | | 3 3 | 1 1 | 307 | | 0.640732 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.066714 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.066714 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.165179 | | 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | 0.059417 | | 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | 0.059417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049339 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.113478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1580045531 4.2995226005 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.917302970210827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3368 % Double Excitation Contribution : 12.6632 % ||T1||/||T2|| : 2.6262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.914587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.076349 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.083205 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.109954 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.089980 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110139 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.122724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.186908 Printed all double excitations greater than 0.071171 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156846 4.267996 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156878 4.268856 Converged root to diff. -0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.918429945459522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1100 % Double Excitation Contribution : 12.8900 % ||T1||/||T2|| : 2.5996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.913508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.076210 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.084977 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.110921 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.092137 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110105 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.124657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.186665 Printed all double excitations greater than 0.071805 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.079060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1239325668 3.3723766913 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.951374956479683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4137 % Double Excitation Contribution (+/-): 1.5560 % / 3.0302 % ||T1||/||T2|| : 4.5612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.237207 | | 2 1 | 1 5 | 125 | | 0.924825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.066453 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.082398 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.087149 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.059854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195360 Printed all double excitations greater than 0.042831 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122680 3.338297 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122709 3.339082 Converged root to diff. -0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.952598499825655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2488 % Double Excitation Contribution (+/-): 1.6235 % / 3.1277 % ||T1||/||T2|| : 4.4774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.240666 | | 2 1 | 1 5 | 125 | | 0.923474 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.067970 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.084325 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.089368 | | 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.061199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043595 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 1 roots. Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.113478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1580045531 4.2995226005 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.917302970210841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3368 % Double Excitation Contribution : 12.6632 % ||T1||/||T2|| : 2.6262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.914587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.076349 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.089980 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.109954 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.083205 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110139 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.122724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.186908 Printed all double excitations greater than 0.071171 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156846 4.267996 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156878 4.268856 Converged root to diff. -0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.918429945459536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1100 % Double Excitation Contribution : 12.8900 % ||T1||/||T2|| : 2.5996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.913508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | 0.076210 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092137 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.110921 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.084977 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110105 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.124657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.186665 Printed all double excitations greater than 0.071805 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 1 roots. Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.079060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1239325668 3.3723766913 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.951374956479697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4137 % Double Excitation Contribution (+/-): 1.5560 % / 3.0302 % ||T1||/||T2|| : 4.5612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.237207 | | 3 1 | 1 5 | 125 | | 0.924825 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.082398 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.087149 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.066453 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.059854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195360 Printed all double excitations greater than 0.042831 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122680 3.338297 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122709 3.339082 Converged root to diff. -0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.952598499825669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2488 % Double Excitation Contribution (+/-): 1.6235 % / 3.1277 % ||T1||/||T2|| : 4.4774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.240666 | | 3 1 | 1 5 | 125 | | 0.923474 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.084325 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.089368 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.067970 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.061199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043595 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 1 roots. Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.068163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475460831 4.0149331554 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.927761440198239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8482 % Double Excitation Contribution : 32.1518 % ||T1||/||T2|| : 1.4527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.569517 | | 3 2 | 1 1 | 81 | | -0.569430 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.236771 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.236811 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.236809 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.236768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.164740 Printed all double excitations greater than 0.113405 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145332 3.954697 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145407 3.956724 Converged root to diff. -0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.929900601302776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.7335 % Double Excitation Contribution : 37.2665 % ||T1||/||T2|| : 1.2974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.547090 | | 3 2 | 1 1 | 81 | | -0.547006 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.261018 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.261061 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.261058 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.261014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.158409 Printed all double excitations greater than 0.122093 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 1 roots. Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.054288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1366997263 3.7197887739 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.938607796971795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0459 % Double Excitation Contribution (+/-): 0.3949 % / 7.5593 % ||T1||/||T2|| : 3.4018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.663918 | | 3 2 | 1 1 | 81 | | 0.663829 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.093780 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.093796 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.118938 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.118919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056406 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136331 3.709765 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136345 3.710148 Converged root to diff. -0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.938962080904474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9202 % Double Excitation Contribution (+/-): 0.3727 % / 9.7072 % ||T1||/||T2|| : 2.9868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.655645 | | 3 2 | 1 1 | 81 | | 0.655572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.114788 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.114803 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.138510 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.138492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.189652 Printed all double excitations greater than 0.063497 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.4110597073 Total MP2 energy: -112.8799955285 Total CC2 energy: -113.1347887127 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1692504 | 4.60554 | 37146.175 | 65.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1456162 | 3.96242 | 31959.066 | 94.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2358631 | 6.41816 | 51765.971 | 83.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1975750 | 5.37629 | 43362.700 | 95.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2358631 | 6.41816 | 51765.971 | 83.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1975750 | 5.37629 | 43362.700 | 95.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1912664 | 5.20462 | 41978.132 | 74.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1716320 | 4.67034 | 37668.868 | 92.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9655382824 1 ^3A1 -112.9891724936 1 ^1B1 -112.8989255933 1 ^3B1 -112.9372137122 1 ^1B2 -112.8989255933 1 ^3B2 -112.9372137122 1 ^1A2 -112.9435222701 1 ^3A2 -112.9631567181 Total SCF energy: -112.4110597073 Total RSTAR energy: -113.1347887127 Total CCSD energy: -112.9317330560 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1447097 | 3.93775 | 31760.104 | 88.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0345646 | 0.94055 | 7586.057 | 96.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1134782 | 3.08790 | 24905.591 | 89.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0790597 | 2.15132 | 17351.592 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1134782 | 3.08790 | 24905.591 | 89.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0790597 | 2.15132 | 17351.592 | 97.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.0681633 | 1.85482 | 14960.106 | 86.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.0542876 | 1.47724 | 11914.743 | 96.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.7870233717 1 ^3A1 -112.8971684354 1 ^1B1 -112.8182548337 1 ^3B1 -112.8526733862 1 ^1B2 -112.8182548337 1 ^3B2 -112.8526733862 1 ^1A2 -112.8635697953 1 ^3A2 -112.8774454921 Total SCF energy: -112.4110597073 Total RSTAR energy: -112.9317330560 Total CC3 energy: -113.0753075233 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1450853 | 3.94797 | 31842.552 | 70.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1111720 | 3.02514 | 24399.432 | 93.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1568776 | 4.26886 | 34430.648 | 87.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1227090 | 3.33908 | 26931.517 | 95.25 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1568776 | 4.26886 | 34430.648 | 87.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1227090 | 3.33908 | 26931.517 | 95.25 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1454069 | 3.95672 | 31913.130 | 62.73 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1363454 | 3.71015 | 29924.365 | 89.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.9302221797 1 ^3A1 -112.9641355315 1 ^1B1 -112.9184299455 1 ^3B1 -112.9525984998 1 ^1B2 -112.9184299455 1 ^3B2 -112.9525984998 1 ^1A2 -112.9299006013 1 ^3A2 -112.9389620809 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 30932.482 7746.557 Date and time (Linux) : Sun Jan 26 10:50:10 2020 Host name : nazare043.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 35 minutes 40 seconds Total wall time used in DALTON: 2 hours 9 minutes 9 seconds Date and time (Linux) : Sun Jan 26 10:50:10 2020 Host name : nazare043.cluster