************************************************************************ *************** 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) : Wed Oct 9 14:39:23 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC 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 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ 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 1.700 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" 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 0.72870377 Isotope 1 6 : 0.00000000 0.00000000 -0.97129623 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- C 1 6.0000 27 15 [9s4p1d|3s2p1d] O 1 8.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 -0.9712962336 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7287037664 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 : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.548609 0.000000 1.000000 0.000000 IC 5.548609 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 91082.11 MHz ( 3.038172 cm-1) @ Nuclear repulsion energy : 28.235294117647 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C pz 6 5 C pz 9 6 C dxx 10 7 C dyy 13 8 C dzz 15 9 O s 16 10 O s 17 11 O s 18 12 O pz 21 13 O pz 24 14 O dxx 25 15 O dyy 28 16 O dzz 30 Symmetry B1 ( 2) 17 C px 4 18 C px 7 19 C dxz 12 20 O px 19 21 O px 22 22 O dxz 27 Symmetry B2 ( 3) 23 C py 5 24 C py 8 25 C dyz 14 26 O py 20 27 O py 23 28 O dyz 29 Symmetry A2 ( 4) 29 C dxy 11 30 O dxy 26 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 0.00185273 0.00470917 0.01570809 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** 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 -20.692551 -11.371830 -1.669350 -0.785634 -0.405663 -0.079872 Huckel EWMO eigenvalues for symmetry : 2 -0.769999 -0.253101 Huckel EWMO eigenvalues for symmetry : 3 -0.769999 -0.253101 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 14:39:23 2019 Host name : nazare064.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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** 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 -Implicit frozen core calculation -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 ) @ 1 -112.058753388 3.03D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.997511 @ MULPOP C -0.03; O 0.03; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.521565304 7.71D-01 -4.63D-01 5 1 1 0 Virial theorem: -V/T = 1.973573 @ MULPOP C -0.04; O 0.04; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -112.545290894 1.89D-01 -2.37D-02 5 1 1 0 Virial theorem: -V/T = 1.983279 @ MULPOP C -0.17; O 0.17; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -112.547560995 7.76D-02 -2.27D-03 5 1 1 0 Virial theorem: -V/T = 1.982042 @ MULPOP C -0.13; O 0.13; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.547863405 1.06D-02 -3.02D-04 5 1 1 0 Virial theorem: -V/T = 1.982603 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 6 -112.547872125 1.03D-03 -8.72D-06 5 1 1 0 Virial theorem: -V/T = 1.982544 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 7 -112.547872228 1.26D-04 -1.04D-07 5 1 1 0 Virial theorem: -V/T = 1.982551 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 8 -112.547872230 1.35D-05 -1.19D-09 5 1 1 0 Virial theorem: -V/T = 1.982551 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 9 -112.547872230 1.67D-06 -1.08D-11 5 1 1 0 Virial theorem: -V/T = 1.982551 @ MULPOP C -0.16; O 0.16; ----------------------------------------------------------------------------- @ 10 -112.547872230 3.08D-07 -1.42D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -112.547872229671 3.08D-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 -20.65797729 -11.28256451 -1.68222530 -0.82012426 -0.51199052 0.39077066 0.66361658 0.99790202 1.34530698 1.45696124 1.91646636 2.76293642 3.00601249 3.04860471 4.24459524 6.28426307 2 B1 -0.75471582 0.25538962 0.68589758 1.18878441 1.80567102 3.67982977 3 B2 -0.75471582 0.25538962 0.68589758 1.18878441 1.80567102 3.67982977 4 A2 1.34530698 3.00601249 E(LUMO) : 0.25538962 au (symmetry 2) - E(HOMO) : -0.51199052 au (symmetry 1) ------------------------------------------ gap : 0.76738014 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.547872229671 @ Nuclear repulsion: 28.235294117647 @ Electronic energy: -140.783166347318 @ Final gradient norm: 0.000000307779 Date and time (Linux) : Wed Oct 9 14:39:23 2019 Host name : nazare064.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 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 -0.0007 1.0009 -0.0535 -0.0198 -0.0062 -0.0083 -0.3319 2 C :s -0.0027 0.0121 0.4775 0.3859 0.6106 -0.0599 -1.5566 3 C :s 0.0023 -0.0006 -0.2031 -0.2079 0.2799 2.0498 2.7876 4 C :pz -0.0020 0.0086 0.3990 0.2656 -0.6514 0.1268 0.9189 5 C :pz 0.0014 -0.0028 -0.1705 -0.1514 0.1284 1.7219 -0.9192 6 C :dxx 0.0003 -0.0018 -0.0074 -0.0014 0.0060 -0.0371 -0.1564 7 C :dyy 0.0003 -0.0018 -0.0074 -0.0014 0.0060 -0.0371 -0.1564 8 C :dzz -0.0004 0.0004 0.0332 0.0139 -0.0222 0.0037 -0.1741 9 O :s 1.0013 -0.0024 -0.0245 -0.0045 0.0045 0.0737 0.0583 10 O :s 0.0087 0.0034 0.8006 -0.4454 -0.1498 -0.1456 0.1441 11 O :s -0.0041 -0.0083 -0.2542 -0.1907 0.0183 -2.2172 -0.5653 12 O :pz -0.0043 -0.0045 -0.3401 -0.8439 0.2133 -0.0411 -0.2334 13 O :pz 0.0024 0.0046 0.1621 0.1305 -0.0499 0.3669 0.5550 14 O :dxx -0.0011 -0.0005 -0.0074 -0.0087 0.0069 0.0338 0.0122 15 O :dyy -0.0011 -0.0005 -0.0074 -0.0087 0.0069 0.0338 0.0122 16 O :dzz -0.0001 0.0012 0.0258 0.0206 -0.0133 -0.0020 -0.0253 Orbital 8 9 10 11 12 13 14 1 C :s 0.7122 -0.0000 0.2699 -0.4845 0.1365 -0.0000 0.0490 2 C :s 2.6805 -0.0000 1.1771 -1.9590 -1.6073 -0.0000 -0.1420 3 C :s -1.3741 0.0000 -1.6671 -1.0336 0.0270 0.0000 0.4381 4 C :pz 0.3812 -0.0000 0.7178 -0.7484 0.6433 0.0000 -1.4781 5 C :pz -0.0181 -0.0000 -1.1497 -0.9467 0.1397 -0.0000 0.5703 6 C :dxx 0.0190 -0.4823 0.3244 0.0507 0.8251 0.1893 0.2280 7 C :dyy 0.0190 0.4823 0.3244 0.0507 0.8251 -0.1893 0.2280 8 C :dzz 0.1585 0.0000 -0.4947 -0.0361 0.9332 0.0000 -0.8655 9 O :s -0.0316 -0.0000 -0.0023 -0.7344 0.0357 -0.0000 0.9408 10 O :s -0.2652 -0.0000 -0.4212 -2.7676 0.2263 -0.0000 3.5287 11 O :s -0.9474 0.0000 1.2423 6.4074 -1.9397 0.0000 -2.8078 12 O :pz -0.7124 0.0000 0.3199 -0.6462 -0.1129 0.0000 -1.3126 13 O :pz 2.1038 -0.0000 0.2181 -0.6197 0.9851 -0.0000 1.2322 14 O :dxx -0.0301 -0.0561 -0.0466 -0.0706 0.0039 -0.5151 0.1875 15 O :dyy -0.0301 0.0561 -0.0466 -0.0706 0.0039 0.5151 0.1875 16 O :dzz -0.0001 -0.0000 0.0436 -0.2698 0.0722 -0.0000 -0.1874 Orbital 15 1 C :s 1.3915 2 C :s 4.9436 3 C :s -1.7316 4 C :pz 2.6537 5 C :pz -0.7923 6 C :dxx -0.1839 7 C :dyy -0.1839 8 C :dzz 0.2608 9 O :s -0.1000 10 O :s -0.5389 11 O :s -2.7753 12 O :pz 1.2993 13 O :pz 0.8372 14 O :dxx 0.3772 15 O :dyy 0.3772 16 O :dzz -0.7223 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :px 0.5139 -0.4800 1.5590 0.2068 0.1551 1.0528 2 C :px -0.1525 -0.8086 -1.5213 -0.9765 0.1623 -0.2164 3 C :dxz 0.0668 -0.0021 -0.0039 -0.4802 1.1247 0.8601 4 O :px 0.8043 0.5030 -0.0418 -1.1458 -0.9670 -0.3444 5 O :px -0.0838 0.4255 -0.2501 2.1169 0.2213 -0.5674 6 O :dxz -0.0424 0.0001 -0.0752 -0.0227 -0.0837 1.2603 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 C :py 0.5139 -0.4800 1.5590 0.2068 0.1551 1.0528 2 C :py -0.1525 -0.8086 -1.5213 -0.9765 0.1623 -0.2164 3 C :dyz 0.0668 -0.0021 -0.0039 -0.4802 1.1247 0.8601 4 O :py 0.8043 0.5030 -0.0418 -1.1458 -0.9670 -0.3444 5 O :py -0.0838 0.4255 -0.2501 2.1169 0.2213 -0.5674 6 O :dyz -0.0424 0.0001 -0.0752 -0.0227 -0.0837 1.2603 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 C :dxy -0.9647 -0.3787 2 O :dxy -0.1121 1.0303 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 14:39:23 2019 Host name : nazare064.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6580 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2826 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -112.8011495898674212 Iter. 1: Coupled cluster CC2 energy : -112.8010669454113923 Iter. 2: Coupled cluster CC2 energy : -112.8030188121115174 Iter. 3: Coupled cluster CC2 energy : -112.8033401681279315 Iter. 4: Coupled cluster CC2 energy : -112.8033102906428695 Iter. 5: Coupled cluster CC2 energy : -112.8033091252377176 Iter. 6: Coupled cluster CC2 energy : -112.8033097499240256 Iter. 7: Coupled cluster CC2 energy : -112.8033096942529028 Iter. 8: Coupled cluster CC2 energy : -112.8033096839445193 Iter. 9: Coupled cluster CC2 energy : -112.8033096855864557 CC2 energy converged to within 0.10D-07 is -112.803309685586 Final 2-norm of the CC vector function: 1.63527596D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5478722297 Total MP2 energy: -112.8011495899 Total CC2 energy: -112.8033096856 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5831222510 15.8675636131 2 0.6027538992 16.4017679351 3 0.7381069467 20.0849117137 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.220187434596440 @@ 1 2 -112.200555786390240 @@ 1 3 -112.065202738921315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9779 % Double Excitation Contribution : 3.0221 % ||T1||/||T2|| : 5.6648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.972341 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.092100 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.052281 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.054843 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.052281 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.054843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196955 Printed all double excitations greater than 0.034768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8759 % Double Excitation Contribution : 2.1241 % ||T1||/||T2|| : 6.7881 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 | 34 | | -0.684770 | | 3 3 | 1 1 | 39 | | 0.684770 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.046008 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.046008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9046 % Double Excitation Contribution : 3.0954 % ||T1||/||T2|| : 5.5952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.355368 | | 1 1 | 2 3 | 24 | | -0.257189 | | 2 2 | 1 1 | 34 | | 0.607159 | | 3 3 | 1 1 | 39 | | 0.607159 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.048440 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.078807 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.048440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035187 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5233340686 14.2406444112 2 0.5543231274 15.0838995953 3 0.5607565025 15.2589606387 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.279975616974525 @@ 1 2 -112.248986558219443 @@ 1 3 -112.242553183050816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4323 % Double Excitation Contribution (+/-): 0.2480 % / 0.3197 % ||T1||/||T2|| : 13.2347 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 | 34 | | 0.665035 | | 3 3 | 1 1 | 39 | | 0.665035 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.029092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1779 % Double Excitation Contribution (+/-): 0.2086 % / 0.6135 % ||T1||/||T2|| : 10.9835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.971991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032961 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.025086 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.018939 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.026740 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.025086 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.018939 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.026740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199176 Printed all double excitations greater than 0.018134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3584 % Double Excitation Contribution (+/-): 0.1575 % / 0.4841 % ||T1||/||T2|| : 12.4445 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 | 34 | | 0.682459 | | 3 3 | 1 1 | 39 | | -0.682459 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.035316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016020 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4245080150 11.5514506974 2 0.6378684632 17.3572838262 3 0.7738117434 21.0564886568 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.378801670547048 @@ 2 2 -112.165441222435064 @@ 2 3 -112.029497942149675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1142 % Double Excitation Contribution : 2.8858 % ||T1||/||T2|| : 5.8010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.962999 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.035746 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.053991 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.041063 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.063951 | | 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.034022 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.047242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4481 % Double Excitation Contribution : 4.5519 % ||T1||/||T2|| : 4.5792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.949892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.089068 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.107349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9199 % Double Excitation Contribution : 2.0801 % ||T1||/||T2|| : 6.8611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.971091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.091287 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.031675 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.033264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028845 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3228949480 8.7864184887 2 0.5872089128 15.9787673387 3 0.7359015813 20.0249006708 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.480414737616030 @@ 2 2 -112.216100772750480 @@ 2 3 -112.067408104236947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4914 % Double Excitation Contribution (+/-): 0.1236 % / 0.3850 % ||T1||/||T2|| : 13.9868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.970656 | | 2 1 | 2 3 | 12 | | -0.204440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020750 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.022299 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.014711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7063 % Double Excitation Contribution (+/-): 0.3898 % / 0.9039 % ||T1||/||T2|| : 8.7349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.964458 | | 2 1 | 2 2 | 7 | | -0.206745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.035083 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043821 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.036974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5490 % Double Excitation Contribution (+/-): 0.1164 % / 0.3347 % ||T1||/||T2|| : 14.8567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.959824 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.017501 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.024384 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.014432 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.016244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013432 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4245080150 11.5514506974 2 0.6378684632 17.3572838262 3 0.7738117434 21.0564886568 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.378801670547062 @@ 3 2 -112.165441222435078 @@ 3 3 -112.029497942149689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1142 % Double Excitation Contribution : 2.8858 % ||T1||/||T2|| : 5.8010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.962999 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.035746 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.053991 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.041063 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.047242 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.063951 | | 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.034022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4481 % Double Excitation Contribution : 4.5519 % ||T1||/||T2|| : 4.5792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.949892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107349 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.089068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.195395 Printed all double excitations greater than 0.042670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9199 % Double Excitation Contribution : 2.0801 % ||T1||/||T2|| : 6.8611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.971091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.091287 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.031675 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.033264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.028845 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3228949480 8.7864184887 2 0.5872089128 15.9787673387 3 0.7359015813 20.0249006708 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.480414737616044 @@ 3 2 -112.216100772750480 @@ 3 3 -112.067408104236961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4914 % Double Excitation Contribution (+/-): 0.1236 % / 0.3850 % ||T1||/||T2|| : 13.9868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.970656 | | 3 1 | 2 3 | 12 | | -0.204440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020750 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.022299 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.014711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7063 % Double Excitation Contribution (+/-): 0.3898 % / 0.9039 % ||T1||/||T2|| : 8.7349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.964458 | | 3 1 | 2 2 | 7 | | -0.206745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.036974 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.043821 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.035083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5490 % Double Excitation Contribution (+/-): 0.1164 % / 0.3347 % ||T1||/||T2|| : 14.8567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.959824 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.014432 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.017501 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.024384 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.016244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013432 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5929232606 16.1342626524 2 0.6027539010 16.4017679849 3 0.9961198072 27.1057987919 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.210386424943181 @@ 4 2 -112.200555784558034 @@ 4 3 -111.807189878423102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7301 % Double Excitation Contribution : 2.2699 % ||T1||/||T2|| : 6.5616 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 | 12 | | 0.681630 | | 3 2 | 1 1 | 7 | | -0.681630 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.040820 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.040820 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.040823 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.040823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.197717 Printed all double excitations greater than 0.030132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2560 % Double Excitation Contribution : 2.7440 % ||T1||/||T2|| : 5.9534 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 | 12 | | 0.682581 | | 3 2 | 1 1 | 7 | | 0.682615 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.041090 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.048275 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.043447 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.043445 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.048273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.033130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2236 % Double Excitation Contribution : 3.7764 % ||T1||/||T2|| : 5.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.682313 | | 3 2 | 2 1 | 8 | | 0.682386 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.055045 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.057109 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.055040 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.057102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038866 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5607566417 15.2589644243 2 0.5908179052 16.0769730178 3 0.9814746150 26.7072828423 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.242553043935402 @@ 4 2 -112.212491780340329 @@ 4 3 -111.821835070542221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3584 % Double Excitation Contribution (+/-): 0.1575 % / 0.4841 % ||T1||/||T2|| : 12.4446 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 | 12 | | 0.682465 | | 3 2 | 1 1 | 7 | | 0.682452 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.018857 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.016450 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.016451 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.018858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1765 % Double Excitation Contribution (+/-): 0.1845 % / 0.6390 % ||T1||/||T2|| : 10.9744 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 | 12 | | 0.686512 | | 3 2 | 1 1 | 7 | | -0.686510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.020087 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.022950 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.022951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9530 % Double Excitation Contribution (+/-): 0.2257 % / 0.8213 % ||T1||/||T2|| : 9.7215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.687277 | | 3 2 | 2 1 | 8 | | 0.687350 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.025577 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.026626 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.025575 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.026623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020465 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.8033096855864557 Iter. 1: Coupled cluster CCSD energy : -112.8086451879887164 Iter. 2: Coupled cluster CCSD energy : -112.8139456385434585 Iter. 3: Coupled cluster CCSD energy : -112.8139503013390055 Iter. 4: Coupled cluster CCSD energy : -112.8139828570482877 Iter. 5: Coupled cluster CCSD energy : -112.8139927441914807 Iter. 6: Coupled cluster CCSD energy : -112.8139912982690731 Iter. 7: Coupled cluster CCSD energy : -112.8139915187167759 Iter. 8: Coupled cluster CCSD energy : -112.8139915409191758 Iter. 9: Coupled cluster CCSD energy : -112.8139915197517951 Iter. 10: Coupled cluster CCSD energy : -112.8139915121970205 CCSD energy converged to within 0.10D-07 is -112.813991512197 Final 2-norm of the CC vector function: 1.82982745D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5478722297 Total RSTAR energy: -112.8033096856 Total CCSD energy: -112.8139915122 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 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 0.5787074735 15.7474314076 2 0.5917853175 16.1032976434 3 0.7367265739 20.0473498606 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.235284038659955 @@ 1 2 -112.222206194732181 @@ 1 3 -112.077264938276315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9022 % Double Excitation Contribution : 5.0978 % ||T1||/||T2|| : 4.3147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.962210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.117400 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.066858 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.070600 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.066858 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.070600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194836 Printed all double excitations greater than 0.045157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8013 % Double Excitation Contribution : 4.1987 % ||T1||/||T2|| : 4.7767 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 | 34 | | -0.675855 | | 3 3 | 1 1 | 39 | | 0.675855 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.059932 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.059932 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.063571 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.063571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195756 Printed all double excitations greater than 0.040981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0991 % Double Excitation Contribution : 4.9009 % ||T1||/||T2|| : 4.4050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.355088 | | 1 1 | 2 3 | 24 | | -0.275209 | | 2 2 | 1 1 | 34 | | 0.595476 | | 3 3 | 1 1 | 39 | | 0.595476 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.055017 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.069722 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.055017 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.059433 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.057139 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.059433 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.057139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195038 Printed all double excitations greater than 0.044276 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 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 0.5171887783 14.0734225559 2 0.5507038058 14.9854128443 3 0.5557387334 15.1224201936 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.296802733877044 @@ 1 2 -112.263287706439982 @@ 1 3 -112.258252778846810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2854 % Double Excitation Contribution (+/-): 0.2793 % / 0.4353 % ||T1||/||T2|| : 11.7873 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 | 34 | | 0.669806 | | 3 3 | 1 1 | 39 | | 0.669806 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.031893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.199284 Printed all double excitations greater than 0.016907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7030 % Double Excitation Contribution (+/-): 0.1853 % / 1.1117 % ||T1||/||T2|| : 8.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.981031 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.043571 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.033967 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.035761 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.033967 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.035761 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.025106 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.025106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1616 % Double Excitation Contribution (+/-): 0.1395 % / 0.6989 % ||T1||/||T2|| : 10.8751 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 | 34 | | 0.680830 | | 3 3 | 1 1 | 39 | | -0.680830 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.041783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018313 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 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 0.4198138929 11.4237171375 2 0.6374705893 17.3464571285 3 0.7666116439 20.8605639821 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.394177619255913 @@ 2 2 -112.176520922878879 @@ 2 3 -112.047379868292950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9802 % Double Excitation Contribution : 5.0198 % ||T1||/||T2|| : 4.3499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.954253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.070927 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.053195 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.102546 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.060835 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.046182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7554 % Double Excitation Contribution : 6.2446 % ||T1||/||T2|| : 3.8748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.941241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.087297 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.121964 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.070898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.193655 Printed all double excitations greater than 0.049978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0839 % Double Excitation Contribution : 4.9161 % ||T1||/||T2|| : 4.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.956466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.160454 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.056250 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.048314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195022 Printed all double excitations greater than 0.044344 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 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 0.3230781919 8.7914048107 2 0.5878020561 15.9949075885 3 0.7307191873 19.8838805540 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.490913320258699 @@ 2 2 -112.226189456077094 @@ 2 3 -112.083272324940637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2212 % Double Excitation Contribution (+/-): 0.1190 % / 0.6598 % ||T1||/||T2|| : 11.2874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.969481 | | 2 1 | 2 3 | 12 | | -0.203508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.028766 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.032918 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.019481 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.022135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5738 % Double Excitation Contribution (+/-): 0.3082 % / 1.1180 % ||T1||/||T2|| : 8.3137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.961010 | | 2 1 | 2 2 | 7 | | -0.216766 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.030968 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.046754 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.036469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9876 % Double Excitation Contribution (+/-): 0.1562 % / 0.8562 % ||T1||/||T2|| : 9.8880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.962558 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.021340 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.049408 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.023537 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.027535 | | 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.025769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020124 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 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 0.4198138929 11.4237171375 2 0.6374705893 17.3464571285 3 0.7666116439 20.8605639821 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.394177619255899 @@ 3 2 -112.176520922878865 @@ 3 3 -112.047379868292964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9802 % Double Excitation Contribution : 5.0198 % ||T1||/||T2|| : 4.3499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.954253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.070927 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.053195 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.060835 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.102546 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.046182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194916 Printed all double excitations greater than 0.044810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7554 % Double Excitation Contribution : 6.2446 % ||T1||/||T2|| : 3.8748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.941241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.121964 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.087297 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.070898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.193655 Printed all double excitations greater than 0.049978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0839 % Double Excitation Contribution : 4.9161 % ||T1||/||T2|| : 4.3979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.956466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.160454 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.056250 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.048314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195022 Printed all double excitations greater than 0.044344 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 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 0.3230781919 8.7914048107 2 0.5878020561 15.9949075885 3 0.7307191873 19.8838805540 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.490913320258684 @@ 3 2 -112.226189456077080 @@ 3 3 -112.083272324940651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2212 % Double Excitation Contribution (+/-): 0.1190 % / 0.6598 % ||T1||/||T2|| : 11.2874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.969481 | | 3 1 | 2 3 | 12 | | -0.203508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.028766 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032918 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019481 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.022135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5738 % Double Excitation Contribution (+/-): 0.3082 % / 1.1180 % ||T1||/||T2|| : 8.3137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.961010 | | 3 1 | 2 2 | 7 | | -0.216766 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.036469 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.046754 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.030968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9876 % Double Excitation Contribution (+/-): 0.1562 % / 0.8562 % ||T1||/||T2|| : 9.8880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.962558 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.023537 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.021340 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.049408 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.027535 | | 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.025769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020124 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 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 0.5883652108 16.0102318058 2 0.5917847356 16.1032818114 3 0.9431605452 25.6647039668 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.225626301436890 @@ 4 2 -112.222206776547125 @@ 4 3 -111.870830967007564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7198 % Double Excitation Contribution : 3.2802 % ||T1||/||T2|| : 5.4301 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 | 12 | | 0.676992 | | 3 2 | 1 1 | 7 | | -0.676992 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.050622 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.050622 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.050622 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.050622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196692 Printed all double excitations greater than 0.036223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2056 % Double Excitation Contribution : 5.7944 % ||T1||/||T2|| : 4.0321 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 | 12 | | 0.670204 | | 3 2 | 1 1 | 7 | | 0.670204 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.126081 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.063675 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.055192 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.055192 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.063675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4633 % Double Excitation Contribution : 96.5367 % ||T1||/||T2|| : 0.1894 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 | 12 | | 0.077620 | | 3 2 | 1 1 | 7 | | 0.077620 | | 4 1 | 1 2 | 3 | | -0.038798 | | 4 1 | 1 3 | 5 | | 0.143808 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.266321 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.266321 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.823336 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.218566 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.218566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.037220 Printed all double excitations greater than 0.196506 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 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 0.5557374614 15.1223855814 2 0.5794240574 15.7669306474 3 0.9076721833 24.6990165159 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.258254050821108 @@ 4 2 -112.234567454760082 @@ 4 3 -111.906319328916396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1615 % Double Excitation Contribution (+/-): 0.1395 % / 0.6990 % ||T1||/||T2|| : 10.8750 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 | 12 | | 0.680828 | | 3 2 | 1 1 | 7 | | 0.680828 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.024012 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.024012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3939 % Double Excitation Contribution (+/-): 0.1643 % / 1.4418 % ||T1||/||T2|| : 7.8270 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 | 12 | | 0.682463 | | 3 2 | 1 1 | 7 | | -0.682463 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.066199 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030624 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.030624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3375 % Double Excitation Contribution (+/-): 6.3976 % / 89.2649 % ||T1||/||T2|| : 0.2129 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 | 12 | | 0.138820 | | 2 3 | 2 1 | 13 | | -0.042978 | | 3 2 | 1 1 | 7 | | -0.138820 | | 3 2 | 2 1 | 8 | | 0.042978 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.302194 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.224589 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.302193 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.755982 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.202216 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.202216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.041653 Printed all double excitations greater than 0.195614 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -112.8139915121970205 Iter. 1: Coupled cluster CC3 energy : -112.8204780897860786 Iter. 2: Coupled cluster CC3 energy : -112.8204249314789962 Iter. 3: Coupled cluster CC3 energy : -112.8206261070839673 Iter. 4: Coupled cluster CC3 energy : -112.8206521412048602 Iter. 5: Coupled cluster CC3 energy : -112.8206497150788721 Iter. 6: Coupled cluster CC3 energy : -112.8206500764451334 Iter. 7: Coupled cluster CC3 energy : -112.8206500592705908 Iter. 8: Coupled cluster CC3 energy : -112.8206500597627553 CC3 energy converged to within 0.10D-07 is -112.820650059763 Final 2-norm of the CC vector function: 4.94651614D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5478722297 Total RSTAR energy: -112.8139915122 Total CC3 energy: -112.8206500598 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.736727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5756634511 15.6645993442 2 0.5894022376 16.0384507418 3 0.7332804217 19.9535752875 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.244986608637362 @@ 1 2 -112.231247822153946 @@ 1 3 -112.087369638099418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1068 % Double Excitation Contribution : 5.8932 % ||T1||/||T2|| : 3.9961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.958617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123864 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.074102 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.076011 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.074102 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.076011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194017 Printed all double excitations greater than 0.048552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9333 % Double Excitation Contribution : 5.0667 % ||T1||/||T2|| : 4.3286 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 | 34 | | -0.672925 | | 3 3 | 1 1 | 39 | | 0.672925 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.065271 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.065271 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.078563 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.078563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6494 % Double Excitation Contribution : 6.3506 % ||T1||/||T2|| : 3.8401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.325933 | | 1 1 | 2 3 | 24 | | -0.269426 | | 2 2 | 1 1 | 34 | | 0.599031 | | 3 3 | 1 1 | 39 | | 0.599031 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.062854 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.082014 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.062854 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.079551 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.065554 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.079551 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.065554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193545 Printed all double excitations greater than 0.050401 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.733280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575669 15.664750 2 0.589406 16.038545 3 0.733277 19.953494 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.087372635648563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1068 % Double Excitation Contribution : 5.8932 % ||T1||/||T2|| : 3.9961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.958616 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123864 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.074102 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.076011 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.074102 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.076011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194017 Printed all double excitations greater than 0.048552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9333 % Double Excitation Contribution : 5.0667 % ||T1||/||T2|| : 4.3286 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 | 34 | | -0.672925 | | 3 3 | 1 1 | 39 | | 0.672925 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.065271 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.065271 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.078563 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.078563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6494 % Double Excitation Contribution : 6.3506 % ||T1||/||T2|| : 3.8401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 12 | | -0.325933 | | 1 1 | 2 3 | 24 | | -0.269426 | | 2 2 | 1 1 | 34 | | 0.599031 | | 3 3 | 1 1 | 39 | | 0.599031 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.062854 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.082014 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.062854 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.079551 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.065554 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.079551 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.065554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193545 Printed all double excitations greater than 0.050401 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575939 15.672107 2 0.589657 16.045392 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575939 15.672097 2 0.589657 16.045386 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.230992954606478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1439 % Double Excitation Contribution : 5.8561 % ||T1||/||T2|| : 4.0095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.958785 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123535 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.073795 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.075779 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.073795 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.075779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194056 Printed all double excitations greater than 0.048399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9877 % Double Excitation Contribution : 5.0123 % ||T1||/||T2|| : 4.3533 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 | 34 | | -0.673118 | | 3 3 | 1 1 | 39 | | 0.673118 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.064966 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.064966 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.077599 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.077599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044776 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575964 15.672770 Converged root to diff. -0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.244686337409959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1464 % Double Excitation Contribution : 5.8536 % ||T1||/||T2|| : 4.0104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.958795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123504 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.073779 | | 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.075761 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.073779 | | 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.075761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.194058 Printed all double excitations greater than 0.048388 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 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= 0.555739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5183289055 14.1044469936 2 0.5477818617 14.9059027019 3 0.5560636277 15.1312610192 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.302321154303527 @@ 1 2 -112.272868198066277 @@ 1 3 -112.264586432037248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2006 % Double Excitation Contribution (+/-): 0.3278 % / 0.4716 % ||T1||/||T2|| : 11.1397 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 | 34 | | 0.670458 | | 3 3 | 1 1 | 39 | | 0.670458 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.036177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5121 % Double Excitation Contribution (+/-): 0.2070 % / 1.2809 % ||T1||/||T2|| : 8.1370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.979970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.045484 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.037392 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038211 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.037392 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038211 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.028351 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.028351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0552 % Double Excitation Contribution (+/-): 0.1529 % / 0.7919 % ||T1||/||T2|| : 10.2393 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 | 34 | | 0.680670 | | 3 3 | 1 1 | 39 | | -0.680670 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.046879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019440 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518329 14.104451 2 0.547782 14.905894 3 0.556064 15.131263 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -112.264586350545258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2006 % Double Excitation Contribution (+/-): 0.3278 % / 0.4716 % ||T1||/||T2|| : 11.1397 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 | 34 | | 0.670458 | | 3 3 | 1 1 | 39 | | 0.670458 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.036177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5121 % Double Excitation Contribution (+/-): 0.2070 % / 1.2809 % ||T1||/||T2|| : 8.1370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.979969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.045484 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.037392 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038211 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.037392 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038211 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.028351 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.028351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0552 % Double Excitation Contribution (+/-): 0.1529 % / 0.7919 % ||T1||/||T2|| : 10.2393 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 | 34 | | 0.680670 | | 3 3 | 1 1 | 39 | | -0.680670 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.046879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019440 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518325 14.104346 2 0.547789 14.906105 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.272860781354950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2006 % Double Excitation Contribution (+/-): 0.3278 % / 0.4716 % ||T1||/||T2|| : 11.1397 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 | 34 | | 0.670458 | | 3 3 | 1 1 | 39 | | 0.670458 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.036177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5121 % Double Excitation Contribution (+/-): 0.2070 % / 1.2809 % ||T1||/||T2|| : 8.1370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.979973 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.045485 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.037392 | | 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038211 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.037392 | | 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038211 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.028351 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.028351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024396 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518334 14.104597 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.302315651226621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2016 % Double Excitation Contribution (+/-): 0.3273 % / 0.4712 % ||T1||/||T2|| : 11.1465 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 | 34 | | 0.670461 | | 3 3 | 1 1 | 39 | | 0.670461 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.036130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017871 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 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= 0.766612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4171812206 11.3520784776 2 0.6368271114 17.3289472046 3 0.7635270972 20.7766291970 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.403468839209808 @@ 2 2 -112.183822948327347 @@ 2 3 -112.057122962549954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1944 % Double Excitation Contribution : 5.8056 % ||T1||/||T2|| : 4.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051156 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074318 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054903 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.114147 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.068386 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.052439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6924 % Double Excitation Contribution : 8.3076 % ||T1||/||T2|| : 3.3222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.930882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.109191 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.147790 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.191512 Printed all double excitations greater than 0.057646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2534 % Double Excitation Contribution : 5.7466 % ||T1||/||T2|| : 4.0499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.955156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.176332 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.049602 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.059791 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.049403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047944 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.763527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417187 11.352232 2 0.636828 17.328981 3 0.763532 20.776760 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.057118149698994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1944 % Double Excitation Contribution : 5.8056 % ||T1||/||T2|| : 4.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051156 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074318 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054903 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.114147 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.068386 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.052438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6947 % Double Excitation Contribution : 8.3053 % ||T1||/||T2|| : 3.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.930891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.109165 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.147758 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.191515 Printed all double excitations greater than 0.057638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2534 % Double Excitation Contribution : 5.7466 % ||T1||/||T2|| : 4.0499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.955157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.176332 | | 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.049602 | | 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.059792 | | 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.049403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047944 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.636828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417427 11.358780 2 0.636849 17.329532 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.183801460081170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2238 % Double Excitation Contribution : 5.7762 % ||T1||/||T2|| : 4.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050786 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074196 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054858 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.113769 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.068138 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.052226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194138 Printed all double excitations greater than 0.048068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7968 % Double Excitation Contribution : 8.2032 % ||T1||/||T2|| : 3.3452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.931385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107980 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.146466 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191621 Printed all double excitations greater than 0.057283 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417799 11.368888 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417798 11.368873 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.402851640119408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2689 % Double Excitation Contribution : 5.7311 % ||T1||/||T2|| : 4.0557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.951491 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050262 | | 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074014 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054788 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.113182 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.067771 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.051876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047879 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 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= 0.730719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3210673534 8.7366871120 2 0.5889336626 16.0257001661 3 0.7277804158 19.8039125145 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.499582706313149 @@ 2 2 -112.231716397202320 @@ 2 3 -112.092869643973415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1133 % Double Excitation Contribution (+/-): 0.1335 % / 0.7531 % ||T1||/||T2|| : 10.5727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.969497 | | 2 1 | 2 3 | 12 | | -0.201487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.030102 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.037223 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021567 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.025313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1467 % Double Excitation Contribution (+/-): 0.4052 % / 1.4481 % ||T1||/||T2|| : 7.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.958387 | | 2 1 | 2 2 | 7 | | -0.217110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.039071 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.057633 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.044311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8188 % Double Excitation Contribution (+/-): 0.1855 % / 0.9957 % ||T1||/||T2|| : 9.1464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.963051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.021894 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.022866 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.054597 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025475 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.028127 | | 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.029074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021737 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.727780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321071 8.736796 2 0.588924 16.025436 3 0.727784 19.804000 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -112.092866410754738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1133 % Double Excitation Contribution (+/-): 0.1335 % / 0.7531 % ||T1||/||T2|| : 10.5727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.969497 | | 2 1 | 2 3 | 12 | | -0.201488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.030101 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.037223 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021567 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.025313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1467 % Double Excitation Contribution (+/-): 0.4052 % / 1.4481 % ||T1||/||T2|| : 7.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.958387 | | 2 1 | 2 2 | 7 | | -0.217110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.039071 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.057633 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.044311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8188 % Double Excitation Contribution (+/-): 0.1855 % / 0.9957 % ||T1||/||T2|| : 9.1464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 12 | | 0.963051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.021894 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.022866 | | 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.054597 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025475 | | 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.028127 | | 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.029074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021737 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321313 8.743370 2 0.588871 16.023997 Converged root to diff. 0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.231778988812621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1172 % Double Excitation Contribution (+/-): 0.1331 % / 0.7497 % ||T1||/||T2|| : 10.5963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.969497 | | 2 1 | 2 3 | 12 | | -0.201554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.030044 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.037085 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021497 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.025207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1711 % Double Excitation Contribution (+/-): 0.3993 % / 1.4296 % ||T1||/||T2|| : 7.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.958533 | | 2 1 | 2 2 | 7 | | -0.217058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.038566 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.057022 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.043838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027047 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321720 8.754435 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321719 8.754424 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.498930890126942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1239 % Double Excitation Contribution (+/-): 0.1323 % / 0.7438 % ||T1||/||T2|| : 10.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.969496 | | 2 1 | 2 3 | 12 | | -0.201677 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029951 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.036850 | | 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021379 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.025011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018720 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 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= 0.766612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4171812206 11.3520784776 2 0.6368271114 17.3289472046 3 0.7635270972 20.7766291970 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.403468839209808 @@ 3 2 -112.183822948327332 @@ 3 3 -112.057122962549940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1944 % Double Excitation Contribution : 5.8056 % ||T1||/||T2|| : 4.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051156 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074318 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054903 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068386 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.114147 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.052439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6924 % Double Excitation Contribution : 8.3076 % ||T1||/||T2|| : 3.3222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.930882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.147790 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.109191 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.084898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.191512 Printed all double excitations greater than 0.057646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2534 % Double Excitation Contribution : 5.7466 % ||T1||/||T2|| : 4.0499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.955156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.176332 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.049602 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.059791 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.049403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047944 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.763527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417187 11.352232 2 0.636828 17.328981 3 0.763532 20.776760 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.057118149698979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1944 % Double Excitation Contribution : 5.8056 % ||T1||/||T2|| : 4.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051156 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074318 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054903 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068386 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.114147 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.052438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6947 % Double Excitation Contribution : 8.3053 % ||T1||/||T2|| : 3.3227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.930891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.147758 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.109165 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.084892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.191515 Printed all double excitations greater than 0.057638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2534 % Double Excitation Contribution : 5.7466 % ||T1||/||T2|| : 4.0499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.955157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.176332 | | 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.049602 | | 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.059792 | | 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.049403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047944 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.636828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417427 11.358780 2 0.636849 17.329532 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.183801460081156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2238 % Double Excitation Contribution : 5.7762 % ||T1||/||T2|| : 4.0389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050786 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074196 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054858 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068138 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.113769 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.052226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194138 Printed all double excitations greater than 0.048068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7968 % Double Excitation Contribution : 8.2032 % ||T1||/||T2|| : 3.3452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.931385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.146466 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.107980 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.084368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191621 Printed all double excitations greater than 0.057283 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417799 11.368888 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417798 11.368873 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.402851640119408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2689 % Double Excitation Contribution : 5.7311 % ||T1||/||T2|| : 4.0557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.951491 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050262 | | 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074014 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054788 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.067771 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.113182 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.051876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194184 Printed all double excitations greater than 0.047879 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 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= 0.730719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3210673534 8.7366871120 2 0.5889336626 16.0257001661 3 0.7277804158 19.8039125145 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.499582706313149 @@ 3 2 -112.231716397202320 @@ 3 3 -112.092869643973401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1133 % Double Excitation Contribution (+/-): 0.1335 % / 0.7531 % ||T1||/||T2|| : 10.5727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.969497 | | 3 1 | 2 3 | 12 | | -0.201487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.030102 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.037223 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021567 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.025313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1467 % Double Excitation Contribution (+/-): 0.4052 % / 1.4481 % ||T1||/||T2|| : 7.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.958387 | | 3 1 | 2 2 | 7 | | -0.217110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.044311 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.057633 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.039071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8188 % Double Excitation Contribution (+/-): 0.1855 % / 0.9957 % ||T1||/||T2|| : 9.1464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.963051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.021894 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025475 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.022866 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.054597 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.028127 | | 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.029074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021737 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.727780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321071 8.736796 2 0.588924 16.025436 3 0.727784 19.804000 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -112.092866410754723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1133 % Double Excitation Contribution (+/-): 0.1335 % / 0.7531 % ||T1||/||T2|| : 10.5727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.969497 | | 3 1 | 2 3 | 12 | | -0.201488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.030101 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.037223 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021567 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.025313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199111 Printed all double excitations greater than 0.018833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1467 % Double Excitation Contribution (+/-): 0.4052 % / 1.4481 % ||T1||/||T2|| : 7.2772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.958387 | | 3 1 | 2 2 | 7 | | -0.217110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.044311 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.057633 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.039071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8188 % Double Excitation Contribution (+/-): 0.1855 % / 0.9957 % ||T1||/||T2|| : 9.1464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 12 | | 0.963051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.021894 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025475 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.022866 | | 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.054597 | | 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.028127 | | 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.029074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021737 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321313 8.743370 2 0.588871 16.023997 Converged root to diff. 0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.231778988812621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1172 % Double Excitation Contribution (+/-): 0.1331 % / 0.7497 % ||T1||/||T2|| : 10.5963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.969497 | | 3 1 | 2 3 | 12 | | -0.201554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.030044 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.037085 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021497 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.025207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1711 % Double Excitation Contribution (+/-): 0.3993 % / 1.4296 % ||T1||/||T2|| : 7.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.958533 | | 3 1 | 2 2 | 7 | | -0.217058 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043838 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.057022 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.038566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198163 Printed all double excitations greater than 0.027047 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321720 8.754435 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321719 8.754424 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.498930890126942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1239 % Double Excitation Contribution (+/-): 0.1323 % / 0.7438 % ||T1||/||T2|| : 10.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.969496 | | 3 1 | 2 3 | 12 | | -0.201677 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029951 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036850 | | 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021379 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.025011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199122 Printed all double excitations greater than 0.018720 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 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= 0.943161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5873569234 15.9827949107 2 0.5889874687 16.0271643065 3 0.8628415989 23.4791142606 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.233293136374300 @@ 4 2 -112.231662591032929 @@ 4 3 -111.957808460840567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2035 % Double Excitation Contribution : 3.7965 % ||T1||/||T2|| : 5.0339 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 | 12 | | 0.675302 | | 3 2 | 1 1 | 7 | | -0.675302 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.057563 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.057563 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.057563 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6767 % Double Excitation Contribution : 7.3233 % ||T1||/||T2|| : 3.5574 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 | 12 | | 0.664884 | | 3 2 | 1 1 | 7 | | 0.664884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.158504 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.070145 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.059871 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.059871 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.070145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.192538 Printed all double excitations greater than 0.054123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6064 % Double Excitation Contribution : 96.3936 % ||T1||/||T2|| : 0.1934 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 | 12 | | 0.101504 | | 3 2 | 1 1 | 7 | | 0.101504 | | 4 1 | 1 3 | 5 | | 0.114532 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.287262 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.287262 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.821141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.037981 Printed all double excitations greater than 0.196361 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.862842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587426 15.984682 2 0.589158 16.031800 3 0.865018 23.538330 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.865018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587425 15.984639 2 0.589154 16.031688 3 0.864960 23.536768 Converged root to diff. 0.000057 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.955689738549950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2196 % Double Excitation Contribution : 3.7804 % ||T1||/||T2|| : 5.0450 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 | 12 | | 0.675363 | | 3 2 | 1 1 | 7 | | -0.675363 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.057334 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.057334 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.057334 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7365 % Double Excitation Contribution : 7.2635 % ||T1||/||T2|| : 3.5732 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 | 12 | | 0.665096 | | 3 2 | 1 1 | 7 | | 0.665096 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.157243 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.069910 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.059727 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.059727 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.069910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192600 Printed all double excitations greater than 0.053902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5675 % Double Excitation Contribution : 96.4325 % ||T1||/||T2|| : 0.1923 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 | 12 | | 0.100254 | | 3 2 | 1 1 | 7 | | 0.100254 | | 4 1 | 1 3 | 5 | | 0.115125 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.287621 | | 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.287621 | | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.820618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.037776 Printed all double excitations greater than 0.196400 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587651 15.990798 2 0.589657 16.045377 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587651 15.990789 2 0.589656 16.045356 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.230994057955684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2687 % Double Excitation Contribution : 3.7313 % ||T1||/||T2|| : 5.0794 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 | 12 | | 0.675536 | | 3 2 | 1 1 | 7 | | -0.675536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.056653 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.056653 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.056653 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.056653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9127 % Double Excitation Contribution : 7.0873 % ||T1||/||T2|| : 3.6207 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 | 12 | | 0.665726 | | 3 2 | 1 1 | 7 | | 0.665726 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.153480 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.069220 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.059301 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.059301 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.069220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192782 Printed all double excitations greater than 0.053244 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587652 15.990824 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.232998084295915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2687 % Double Excitation Contribution : 3.7313 % ||T1||/||T2|| : 5.0794 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 | 12 | | 0.675536 | | 3 2 | 1 1 | 7 | | -0.675536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.056653 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.056653 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.056653 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.056653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196233 Printed all double excitations greater than 0.038633 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 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= 0.907672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5559090592 15.1270549963 2 0.5764909103 15.6871156544 3 0.8250202542 22.4499431179 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.264741000540980 @@ 4 2 -112.244159149436200 @@ 4 3 -111.995629805568569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0404 % Double Excitation Contribution (+/-): 0.1545 % / 0.8051 % ||T1||/||T2|| : 10.1591 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 | 12 | | 0.680638 | | 3 2 | 1 1 | 7 | | 0.680638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.027332 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.020334 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.020334 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.027332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9088 % Double Excitation Contribution (+/-): 0.1870 % / 1.9042 % ||T1||/||T2|| : 6.8424 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 | 12 | | 0.680963 | | 3 2 | 1 1 | 7 | | -0.680963 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.085399 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.034244 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.034244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028922 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5241 % Double Excitation Contribution (+/-): 7.1467 % / 85.3292 % ||T1||/||T2|| : 0.2852 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 | 12 | | 0.184843 | | 3 2 | 1 1 | 7 | | -0.184843 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.321261 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.239451 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.321260 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.728427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.054860 Printed all double excitations greater than 0.192329 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555945 15.128045 2 0.576668 15.691925 3 0.827235 22.510206 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.827235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555946 15.128065 2 0.576666 15.691876 3 0.827177 22.508638 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -111.993472817282338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0442 % Double Excitation Contribution (+/-): 0.1541 % / 0.8017 % ||T1||/||T2|| : 10.1797 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 | 12 | | 0.680652 | | 3 2 | 1 1 | 7 | | 0.680652 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.027218 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.020236 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.020236 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.027218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9279 % Double Excitation Contribution (+/-): 0.1863 % / 1.8857 % ||T1||/||T2|| : 6.8747 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 | 12 | | 0.681026 | | 3 2 | 1 1 | 7 | | -0.681026 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.084663 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.034099 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.034099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3405 % Double Excitation Contribution (+/-): 7.1549 % / 85.5047 % ||T1||/||T2|| : 0.2815 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 | 12 | | 0.182538 | | 3 2 | 1 1 | 7 | | -0.182538 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.321568 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.239554 | | 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.321568 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.728743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.054187 Printed all double excitations greater than 0.192520 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556053 15.130971 2 0.577138 15.704724 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.577138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556053 15.130974 2 0.577138 15.704721 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.243512181446391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0544 % Double Excitation Contribution (+/-): 0.1530 % / 0.7926 % ||T1||/||T2|| : 10.2351 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 | 12 | | 0.680683 | | 3 2 | 1 1 | 7 | | 0.680683 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.026924 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.019984 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.019984 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.026924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9801 % Double Excitation Contribution (+/-): 0.1846 % / 1.8353 % ||T1||/||T2|| : 6.9647 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 | 12 | | 0.681195 | | 3 2 | 1 1 | 7 | | -0.681195 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.082609 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.033744 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.033744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.028425 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556065 15.131299 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.264585029287133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0552 % Double Excitation Contribution (+/-): 0.1529 % / 0.7920 % ||T1||/||T2|| : 10.2390 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 | 12 | | 0.680685 | | 3 2 | 1 1 | 7 | | 0.680685 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.026905 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.019968 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.019968 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.026905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019441 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5478722297 Total MP2 energy: -112.8011495899 Total CC2 energy: -112.8033096856 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5831223 | 15.86756 | 127980.540 | 96.98 | | ^1A1 | 2 | 0.6027539 | 16.40177 | 132289.189 | 97.88 | | ^1A1 | 3 | 0.7381069 | 20.08491 | 161995.749 | 96.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5233341 | 14.24064 | 114858.551 | 99.43 | | ^3A1 | 2 | 0.5543231 | 15.08390 | 121659.863 | 99.18 | | ^3A1 | 3 | 0.5607565 | 15.25896 | 123071.826 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4245080 | 11.55145 | 93168.739 | 97.11 | | ^1B1 | 2 | 0.6378685 | 17.35728 | 139995.945 | 95.45 | | ^1B1 | 3 | 0.7738117 | 21.05649 | 169832.046 | 97.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3228949 | 8.78642 | 70867.249 | 99.49 | | ^3B1 | 2 | 0.5872089 | 15.97877 | 128877.458 | 98.71 | | ^3B1 | 3 | 0.7359016 | 20.02490 | 161511.727 | 99.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4245080 | 11.55145 | 93168.739 | 97.11 | | ^1B2 | 2 | 0.6378685 | 17.35728 | 139995.945 | 95.45 | | ^1B2 | 3 | 0.7738117 | 21.05649 | 169832.046 | 97.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3228949 | 8.78642 | 70867.249 | 99.49 | | ^3B2 | 2 | 0.5872089 | 15.97877 | 128877.458 | 98.71 | | ^3B2 | 3 | 0.7359016 | 20.02490 | 161511.727 | 99.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5929233 | 16.13426 | 130131.613 | 97.73 | | ^1A2 | 2 | 0.6027539 | 16.40177 | 132289.189 | 97.26 | | ^1A2 | 3 | 0.9961198 | 27.10580 | 218623.025 | 96.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5607566 | 15.25896 | 123071.856 | 99.36 | | ^3A2 | 2 | 0.5908179 | 16.07697 | 129669.541 | 99.18 | | ^3A2 | 3 | 0.9814746 | 26.70728 | 215408.777 | 98.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2201874346 2 ^1A1 -112.2005557864 3 ^1A1 -112.0652027389 1 ^3A1 -112.2799756170 2 ^3A1 -112.2489865582 3 ^3A1 -112.2425531831 1 ^1B1 -112.3788016705 2 ^1B1 -112.1654412224 3 ^1B1 -112.0294979421 1 ^3B1 -112.4804147376 2 ^3B1 -112.2161007728 3 ^3B1 -112.0674081042 1 ^1B2 -112.3788016705 2 ^1B2 -112.1654412224 3 ^1B2 -112.0294979421 1 ^3B2 -112.4804147376 2 ^3B2 -112.2161007728 3 ^3B2 -112.0674081042 1 ^1A2 -112.2103864249 2 ^1A2 -112.2005557846 3 ^1A2 -111.8071898784 1 ^3A2 -112.2425530439 2 ^3A2 -112.2124917803 3 ^3A2 -111.8218350705 Total SCF energy: -112.5478722297 Total RSTAR energy: -112.8033096856 Total CCSD energy: -112.8139915122 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5787075 | 15.74743 | 127011.608 | 94.90 | | ^1A1 | 2 | 0.5917853 | 16.10330 | 129881.863 | 95.80 | | ^1A1 | 3 | 0.7367266 | 20.04735 | 161692.792 | 95.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5171888 | 14.07342 | 113509.815 | 99.29 | | ^3A1 | 2 | 0.5507038 | 14.98541 | 120865.514 | 98.70 | | ^3A1 | 3 | 0.5557387 | 15.12242 | 121970.553 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4198139 | 11.42372 | 92138.499 | 94.98 | | ^1B1 | 2 | 0.6374706 | 17.34646 | 139908.621 | 93.76 | | ^1B1 | 3 | 0.7666116 | 20.86056 | 168251.806 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3230782 | 8.79140 | 70907.466 | 99.22 | | ^3B1 | 2 | 0.5878021 | 15.99491 | 129007.638 | 98.57 | | ^3B1 | 3 | 0.7307192 | 19.88388 | 160374.323 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4198139 | 11.42372 | 92138.499 | 94.98 | | ^1B2 | 2 | 0.6374706 | 17.34646 | 139908.621 | 93.76 | | ^1B2 | 3 | 0.7666116 | 20.86056 | 168251.806 | 95.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3230782 | 8.79140 | 70907.466 | 99.22 | | ^3B2 | 2 | 0.5878021 | 15.99491 | 129007.638 | 98.57 | | ^3B2 | 3 | 0.7307192 | 19.88388 | 160374.323 | 98.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5883652 | 16.01023 | 129131.237 | 96.72 | | ^1A2 | 2 | 0.5917847 | 16.10328 | 129881.736 | 94.21 | | ^1A2 | 3 | 0.9431605 | 25.66470 | 206999.811 | 3.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5557375 | 15.12239 | 121970.273 | 99.16 | | ^3A2 | 2 | 0.5794241 | 15.76693 | 127168.880 | 98.39 | | ^3A2 | 3 | 0.9076722 | 24.69902 | 199211.016 | 4.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2352840387 2 ^1A1 -112.2222061947 3 ^1A1 -112.0772649383 1 ^3A1 -112.2968027339 2 ^3A1 -112.2632877064 3 ^3A1 -112.2582527788 1 ^1B1 -112.3941776193 2 ^1B1 -112.1765209229 3 ^1B1 -112.0473798683 1 ^3B1 -112.4909133203 2 ^3B1 -112.2261894561 3 ^3B1 -112.0832723249 1 ^1B2 -112.3941776193 2 ^1B2 -112.1765209229 3 ^1B2 -112.0473798683 1 ^3B2 -112.4909133203 2 ^3B2 -112.2261894561 3 ^3B2 -112.0832723249 1 ^1A2 -112.2256263014 2 ^1A2 -112.2222067765 3 ^1A2 -111.8708309670 1 ^3A2 -112.2582540508 2 ^3A2 -112.2345674548 3 ^3A2 -111.9063193289 Total SCF energy: -112.5478722297 Total RSTAR energy: -112.8139915122 Total CC3 energy: -112.8206500598 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5759637 | 15.67277 | 126409.424 | 94.15 | | ^1A1 | 2 | 0.5896571 | 16.04539 | 129414.775 | 94.99 | | ^1A1 | 3 | 0.7332774 | 19.95349 | 160935.791 | 93.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5183344 | 14.10460 | 113761.252 | 99.20 | | ^3A1 | 2 | 0.5477893 | 14.90610 | 120225.849 | 98.51 | | ^3A1 | 3 | 0.5560637 | 15.13126 | 122041.876 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4177984 | 11.36887 | 91696.153 | 94.27 | | ^1B1 | 2 | 0.6368486 | 17.32953 | 139772.110 | 91.80 | | ^1B1 | 3 | 0.7635319 | 20.77676 | 167575.883 | 94.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3217192 | 8.75442 | 70609.196 | 99.12 | | ^3B1 | 2 | 0.5888711 | 16.02400 | 129242.260 | 98.17 | | ^3B1 | 3 | 0.7277836 | 19.80400 | 159730.047 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4177984 | 11.36887 | 91696.153 | 94.27 | | ^1B2 | 2 | 0.6368486 | 17.32953 | 139772.110 | 91.80 | | ^1B2 | 3 | 0.7635319 | 20.77676 | 167575.883 | 94.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3217192 | 8.75442 | 70609.196 | 99.12 | | ^3B2 | 2 | 0.5888711 | 16.02400 | 129242.260 | 98.17 | | ^3B2 | 3 | 0.7277836 | 19.80400 | 159730.047 | 98.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5876520 | 15.99082 | 128974.699 | 96.27 | | ^1A2 | 2 | 0.5896560 | 16.04536 | 129414.532 | 92.91 | | ^1A2 | 3 | 0.8649603 | 23.53677 | 189836.846 | 3.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5560650 | 15.13130 | 122042.166 | 99.06 | | ^3A2 | 2 | 0.5771379 | 15.70472 | 126667.122 | 97.98 | | ^3A2 | 3 | 0.8271772 | 22.50864 | 181544.419 | 7.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.2446863374 2 ^1A1 -112.2309929546 3 ^1A1 -112.0873726356 1 ^3A1 -112.3023156512 2 ^3A1 -112.2728607814 3 ^3A1 -112.2645863505 1 ^1B1 -112.4028516401 2 ^1B1 -112.1838014601 3 ^1B1 -112.0571181497 1 ^3B1 -112.4989308901 2 ^3B1 -112.2317789888 3 ^3B1 -112.0928664108 1 ^1B2 -112.4028516401 2 ^1B2 -112.1838014601 3 ^1B2 -112.0571181497 1 ^3B2 -112.4989308901 2 ^3B2 -112.2317789888 3 ^3B2 -112.0928664108 1 ^1A2 -112.2329980843 2 ^1A2 -112.2309940580 3 ^1A2 -111.9556897385 1 ^3A2 -112.2645850293 2 ^3A2 -112.2435121814 3 ^3A2 -111.9934728173 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 683.904 100.232 Date and time (Linux) : Wed Oct 9 14:41:03 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 minutes 24 seconds Total wall time used in DALTON: 1 minute 40 seconds Date and time (Linux) : Wed Oct 9 14:41:03 2019 Host name : nazare064.cluster