************************************************************************ *************** 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 09:54:26 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 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 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.300 ******************************************************************* *********** 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: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.65000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 28.967916 0.000000 1.000000 0.000000 IC 28.967916 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 17446.16 MHz ( 0.581941 cm-1) @ Nuclear repulsion energy : 24.545454545455 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.383973 -1.666115 -0.796557 Huckel EHT eigenvalues for symmetry : 2 -0.768033 Huckel EHT eigenvalues for symmetry : 3 -0.768033 Huckel EHT eigenvalues for symmetry : 5 -26.382709 -1.513979 -0.627066 Huckel EHT eigenvalues for symmetry : 6 -0.691967 Huckel EHT eigenvalues for symmetry : 7 -0.691967 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:54:26 2019 Host name : nazare077.cluster Title lines from ".mol" input file: N2/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 EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 -198.581414189 9.79D-01 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.005189 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.614875653 1.96D-01 -3.35D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002426 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.616840547 5.17D-02 -1.96D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003374 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.617041940 1.45D-02 -2.01D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002950 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.617052742 2.34D-03 -1.08D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003088 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.617053020 2.33D-04 -2.78D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003073 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.617053024 3.02D-05 -4.01D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003073 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.617053024 1.68D-06 -6.94D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003073 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.617053024 2.89D-07 -1.71D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.617053023961 2.89D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.45233028 -1.66088806 -0.63715198 1.47592757 1.53047142 3.79231903 3.90537158 7.61039319 2 B3u -0.76066645 1.28141567 3.86473968 3 B2u -0.76066645 1.28141567 3.86473968 4 B1g 3.90537158 5 B1u -26.45220623 -1.55652562 -0.07861634 1.41242174 2.10971425 3.90925768 4.24680908 7.79310307 6 B2g -0.70251589 1.48640225 3.93252406 7 B3g -0.70251589 1.48640225 3.93252406 8 Au 3.90925768 E(LUMO) : -0.07861634 au (symmetry 5) - E(HOMO) : -0.63715198 au (symmetry 1) ------------------------------------------ gap : 0.55853564 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.617053023961 @ Nuclear repulsion: 24.545454545455 @ Electronic energy: -223.162507569415 @ Final gradient norm: 0.000000288668 Date and time (Linux) : Wed Oct 9 09:54:27 2019 Host name : nazare077.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 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7073 0.0005 0.0079 0.3550 0.0967 -0.0243 -0.0000 2 F :s 0.0014 0.6945 0.1225 1.6123 0.3689 -0.1026 -0.0000 3 F :s 0.0001 -0.0089 -0.0115 -1.9886 -0.6088 0.1261 0.0000 4 F :pz -0.0006 -0.0343 0.6179 -0.2479 0.9839 0.0383 0.0000 5 F :pz 0.0003 -0.0014 0.0421 0.1688 -1.0831 -0.0742 -0.0000 6 F :dxx -0.0004 -0.0015 0.0036 0.0912 0.0273 0.1998 0.3535 7 F :dyy -0.0004 -0.0015 0.0036 0.0912 0.0273 0.1998 -0.3535 8 F :dzz -0.0006 0.0005 -0.0061 0.0741 0.0315 -0.4109 -0.0000 Orbital 8 1 F :s 0.3968 2 F :s 2.8765 3 F :s -0.9070 4 F :pz 0.0204 6 F :dxx -0.5608 7 F :dyy -0.5608 8 F :dzz -0.5754 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6968 -0.9309 -0.0341 2 F :px -0.0067 1.1080 0.0577 3 F :dxz -0.0040 -0.0151 0.7066 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6968 -0.9309 -0.0341 2 F :py -0.0067 1.1080 0.0577 3 F :dyz -0.0040 -0.0151 0.7066 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7071 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7074 0.0030 -0.0037 -0.1761 0.4130 0.0000 -0.1467 2 F :s 0.0017 0.7329 -0.1304 -0.8350 1.6609 0.0000 -0.6415 3 F :s -0.0006 -0.0070 -0.0214 0.9357 -2.4282 -0.0000 0.7815 4 F :pz -0.0005 0.0461 0.7068 -0.8132 -0.5137 0.0000 0.1946 5 F :pz 0.0008 -0.0066 0.1173 1.1463 1.0604 0.0000 -0.4568 6 F :dxx -0.0003 -0.0004 -0.0016 -0.0472 0.0584 0.3536 -0.1948 7 F :dyy -0.0003 -0.0004 -0.0016 -0.0472 0.0584 -0.3536 -0.1948 8 F :dzz -0.0006 -0.0024 0.0020 -0.0351 0.1607 -0.0000 0.4199 Orbital 8 1 F :s 0.3265 2 F :s 2.6626 3 F :s -0.4431 4 F :pz 0.0777 5 F :pz -0.2668 6 F :dxx -0.6152 7 F :dyy -0.6152 8 F :dzz -0.5378 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7307 -0.9323 0.0549 2 F :px -0.0088 1.2542 -0.0889 3 F :dxz -0.0003 0.0235 0.7081 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7307 -0.9323 0.0549 2 F :py -0.0088 1.2542 -0.0889 3 F :dyz -0.0003 0.0235 0.7081 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7072 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:54:27 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -199.0617330034694135 Iter. 1: Coupled cluster CC2 energy : -199.0617920229590538 Iter. 2: Coupled cluster CC2 energy : -199.0707626743104584 Iter. 3: Coupled cluster CC2 energy : -199.0733282999430855 Iter. 4: Coupled cluster CC2 energy : -199.0733267553194707 Iter. 5: Coupled cluster CC2 energy : -199.0733342092109694 Iter. 6: Coupled cluster CC2 energy : -199.0733351346354425 Iter. 7: Coupled cluster CC2 energy : -199.0733355605987924 Iter. 8: Coupled cluster CC2 energy : -199.0733354690460715 Iter. 9: Coupled cluster CC2 energy : -199.0733354630555141 CC2 energy converged to within 0.10D-07 is -199.073335463056 Final 2-norm of the CC vector function: 5.88720551D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6170530240 Total MP2 energy: -199.0617330035 Total CC2 energy: -199.0733354631 +--------------------------------------------+ ! 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: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.818 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8970411082 24.4097302477 2 1.1077554545 30.1435592826 3 1.2472806991 33.9402343218 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.176294354844231 @@ 1 2 -197.965580008573738 @@ 1 3 -197.826054763921235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2967 % Double Excitation Contribution : 24.7033 % ||T1||/||T2|| : 1.7459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.854516 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | -0.239812 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.405629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.173547 Printed all double excitations greater than 0.099405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.4358 % Double Excitation Contribution : 55.5642 % ||T1||/||T2|| : 0.8943 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 | 11 | | 0.210596 | | 1 1 | 2 3 | 12 | | -0.257186 | | 5 5 | 1 2 | 26 | | -0.571665 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | -0.208059 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.704419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.133320 Printed all double excitations greater than 0.149083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2581 % Double Excitation Contribution : 99.7419 % ||T1||/||T2|| : 0.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.035350 | | 7 7 | 1 1 | 34 | | -0.035350 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.706136 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.706136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.010161 Printed all double excitations greater than 0.199742 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8441703945 22.9710449431 2 1.3266914858 36.1011117473 3 1.3873450683 37.7515796848 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.229165068568875 @@ 1 2 -197.746643977287931 @@ 1 3 -197.685990394774876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5140 % Double Excitation Contribution (+/-): 0.2372 % / 1.2488 % ||T1||/||T2|| : 8.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.986383 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.076353 | | 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | 0.027897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5890 % Double Excitation Contribution (+/-): 0.5576 % / 0.8534 % ||T1||/||T2|| : 8.3589 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 | 16 | | 0.647991 | | 3 3 | 1 1 | 18 | | 0.647991 | | 6 6 | 1 1 | 32 | | 0.239103 | | 7 7 | 1 1 | 34 | | 0.239103 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.042144 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.042144 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.055060 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.055060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0987 % Double Excitation Contribution (+/-): 1.2397 % / 1.6616 % ||T1||/||T2|| : 5.7851 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 | 16 | | -0.691102 | | 3 3 | 1 1 | 18 | | 0.691102 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.064319 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.064319 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.036754 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.038180 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | -0.036754 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | 0.038180 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.070820 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.070820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197077 Printed all double excitations greater than 0.034066 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0791350021 2.1533729458 2 1.2406641067 33.7601876839 3 1.4709339375 40.0261485195 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.994200460984530 @@ 2 2 -197.832671356319253 @@ 2 3 -197.602401525602460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6941 % Double Excitation Contribution : 7.3059 % ||T1||/||T2|| : 3.5619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.960398 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.230454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192556 Printed all double excitations greater than 0.054059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9740 % Double Excitation Contribution : 82.0260 % ||T1||/||T2|| : 0.4681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.209351 | | 1 2 | 2 1 | 8 | | -0.290319 | | 5 6 | 1 1 | 17 | | -0.203654 | | 5 6 | 2 1 | 18 | | 0.096375 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.903680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.084792 Printed all double excitations greater than 0.181136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6018 % Double Excitation Contribution : 11.3982 % ||T1||/||T2|| : 2.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.932906 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.211207 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.070645 | | 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.173423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.188257 Printed all double excitations greater than 0.067522 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0427794798 1.1640888602 2 1.2160010415 33.0890715410 3 1.4437343038 39.2860088365 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.030555983291066 @@ 2 2 -197.857334421518885 @@ 2 3 -197.629601159301899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2792 % Double Excitation Contribution (+/-): 0.2722 % / 1.4486 % ||T1||/||T2|| : 7.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.987777 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.096607 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.3480 % Double Excitation Contribution (+/-): 0.1684 % / 53.4836 % ||T1||/||T2|| : 0.9294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.370055 | | 1 2 | 2 1 | 8 | | 0.485639 | | 5 6 | 1 1 | 17 | | 0.255572 | | 5 6 | 2 1 | 18 | | -0.148327 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.729256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.136159 Printed all double excitations greater than 0.146495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6911 % Double Excitation Contribution (+/-): 1.2158 % / 2.0931 % ||T1||/||T2|| : 5.4057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.950710 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 4 6 1 1 | 20 25 | (+) 572 | -0.046468 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.082929 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.088204 | | 2 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.071224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.196663 Printed all double excitations greater than 0.036381 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0791350021 2.1533729458 2 1.2406641067 33.7601876839 3 1.4709339375 40.0261485195 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.994200460984530 @@ 3 2 -197.832671356319253 @@ 3 3 -197.602401525602460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6941 % Double Excitation Contribution : 7.3059 % ||T1||/||T2|| : 3.5619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.960398 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.230454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192556 Printed all double excitations greater than 0.054059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9740 % Double Excitation Contribution : 82.0260 % ||T1||/||T2|| : 0.4681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.209351 | | 1 3 | 2 1 | 9 | | -0.290319 | | 5 7 | 1 1 | 18 | | -0.203654 | | 5 7 | 2 1 | 19 | | 0.096375 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.903680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.084792 Printed all double excitations greater than 0.181136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6018 % Double Excitation Contribution : 11.3982 % ||T1||/||T2|| : 2.7881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.932906 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.211207 | | 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | 0.173423 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.070645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.188257 Printed all double excitations greater than 0.067522 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0427794798 1.1640888602 2 1.2160010415 33.0890715410 3 1.4437343038 39.2860088365 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.030555983291066 @@ 3 2 -197.857334421518914 @@ 3 3 -197.629601159301870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2792 % Double Excitation Contribution (+/-): 0.2722 % / 1.4486 % ||T1||/||T2|| : 7.5572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.987777 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.096607 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.3480 % Double Excitation Contribution (+/-): 0.1684 % / 53.4836 % ||T1||/||T2|| : 0.9294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.370055 | | 1 3 | 2 1 | 9 | | 0.485639 | | 5 7 | 1 1 | 18 | | 0.255572 | | 5 7 | 2 1 | 19 | | -0.148327 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.729256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.136159 Printed all double excitations greater than 0.146495 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6911 % Double Excitation Contribution (+/-): 1.2158 % / 2.0931 % ||T1||/||T2|| : 5.4057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.950710 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 2 1 2 | 9 27 | (+) 607 | -0.046468 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.082929 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.088204 | | 8 1 2 5 | 1 4 1 2 | 7 31 | (-) 1801 | -0.071224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.196663 Printed all double excitations greater than 0.036381 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.421 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2472806750 33.9402336644 2 1.3617794048 37.0559025943 3 1.4164724587 38.5441762977 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.826054788079318 @@ 4 2 -197.711556058214995 @@ 4 3 -197.656863004313379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.9402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1292 % Double Excitation Contribution : 99.8708 % ||T1||/||T2|| : 0.0360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.025015 | | 7 6 | 1 1 | 10 | | 0.025015 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.999311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.007190 Printed all double excitations greater than 0.199871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2673 % Double Excitation Contribution : 96.7327 % ||T1||/||T2|| : 0.1838 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 | 6 | | 0.127489 | | 3 2 | 1 1 | 4 | | 0.127491 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.981959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.036151 Printed all double excitations greater than 0.196706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6010 % Double Excitation Contribution : 9.3990 % ||T1||/||T2|| : 3.1047 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 | 6 | | -0.671060 | | 3 2 | 1 1 | 4 | | 0.670950 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.101518 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.101536 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.164476 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.164448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.190369 Printed all double excitations greater than 0.061316 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2472727622 33.9400183473 2 1.3615408907 37.0494122949 3 1.3873447319 37.7515705303 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.826062700838861 @@ 4 2 -197.711794572339244 @@ 4 3 -197.685990731197478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5340 % Double Excitation Contribution (+/-): 0.0061 % / 99.4600 % ||T1||/||T2|| : 0.0733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.050853 | | 7 6 | 1 1 | 10 | | 0.050851 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.997256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.014615 Printed all double excitations greater than 0.199465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1113 % Double Excitation Contribution (+/-): 0.2353 % / 85.6534 % ||T1||/||T2|| : 0.4053 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 | 6 | | -0.265417 | | 3 2 | 1 1 | 4 | | 0.265451 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.923804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.075130 Printed all double excitations greater than 0.185352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0987 % Double Excitation Contribution (+/-): 1.2397 % / 1.6616 % ||T1||/||T2|| : 5.7851 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 | 6 | | 0.691109 | | 3 2 | 1 1 | 4 | | 0.691095 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.064316 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.064320 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | -0.036753 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.038181 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.036754 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.038180 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.070818 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.070822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197077 Printed all double excitations greater than 0.034066 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4868467430 13.2477737750 2 1.0034852630 27.3062230397 3 1.3046717621 35.5019245861 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.586488720060373 @@ 5 2 -198.069850200086108 @@ 5 3 -197.768663700965135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0173 % Double Excitation Contribution : 2.9827 % ||T1||/||T2|| : 5.7032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.960711 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.066210 | | 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.061788 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.042596 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.057999 | | 3 1 7 1 | 1 3 1 3 | 35 13 | 467 | 0.040224 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.050339 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.050339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9796 % Double Excitation Contribution : 15.0204 % ||T1||/||T2|| : 2.3786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.913782 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.332918 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.080982 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.080982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.184369 Printed all double excitations greater than 0.077512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3517 % Double Excitation Contribution : 98.6483 % ||T1||/||T2|| : 0.1171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.080370 | | 3 7 | 1 1 | 35 | | -0.080370 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.702070 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.702070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.023253 Printed all double excitations greater than 0.198644 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0747358622 2.0336662619 2 0.9391588992 25.5558136394 3 1.2836063523 34.9287056271 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.998599600807381 @@ 5 2 -198.134176563889781 @@ 5 3 -197.789729110744304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6271 % Double Excitation Contribution (+/-): 0.0914 % / 0.2815 % ||T1||/||T2|| : 16.3460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.994271 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012675 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.012586 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | -0.022379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.012213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4355 % Double Excitation Contribution (+/-): 0.2335 % / 1.3310 % ||T1||/||T2|| : 7.9320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.985108 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.080886 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | -0.025707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3817 % Double Excitation Contribution (+/-): 0.7550 % / 2.8633 % ||T1||/||T2|| : 5.1611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.666707 | | 3 7 | 1 1 | 35 | | 0.666707 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.055997 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.055997 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.047704 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.096160 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.047704 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.096160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038044 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.316 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1295598253 3.5255021843 2 1.1905951379 32.3977417358 3 1.5147299508 41.2178986667 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.943775637759018 @@ 6 2 -197.882740325157982 @@ 6 3 -197.558605512213461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3282 % Double Excitation Contribution : 8.6718 % ||T1||/||T2|| : 3.2453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.953476 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.256221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.191132 Printed all double excitations greater than 0.058896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8329 % Double Excitation Contribution : 81.1671 % ||T1||/||T2|| : 0.4817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.210612 | | 1 6 | 2 1 | 19 | | -0.292890 | | 5 2 | 1 1 | 7 | | -0.228152 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.898966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.086794 Printed all double excitations greater than 0.180186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8555 % Double Excitation Contribution : 15.1445 % ||T1||/||T2|| : 2.3671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.278620 | | 5 2 | 2 1 | 8 | | 0.868001 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.259467 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.081857 | | 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.198671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.184234 Printed all double excitations greater than 0.077832 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1022741238 2.7830204762 2 1.1627607235 31.6403287921 3 1.4940996131 40.6565186205 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.971061339302139 @@ 6 2 -197.910574739532024 @@ 6 3 -197.579235849936538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0750 % Double Excitation Contribution (+/-): 0.2596 % / 1.6654 % ||T1||/||T2|| : 7.1379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.986957 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.106588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198066 Printed all double excitations greater than 0.027749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.0769 % Double Excitation Contribution (+/-): 0.1589 % / 53.7643 % ||T1||/||T2|| : 0.9244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.364982 | | 1 6 | 2 1 | 19 | | -0.482040 | | 5 2 | 1 1 | 7 | | -0.282973 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.731290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.135760 Printed all double excitations greater than 0.146865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1897 % Double Excitation Contribution (+/-): 0.9727 % / 1.8376 % ||T1||/||T2|| : 5.8808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.393416 | | 5 2 | 2 1 | 8 | | 0.893969 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.071821 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.080517 | | 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | 0.066998 | | 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.043824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.033528 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.317 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1295598253 3.5255021843 2 1.1905951379 32.3977417358 3 1.5147299508 41.2178986667 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.943775637759018 @@ 7 2 -197.882740325157982 @@ 7 3 -197.558605512213461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3282 % Double Excitation Contribution : 8.6718 % ||T1||/||T2|| : 3.2453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.953476 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.256221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.191132 Printed all double excitations greater than 0.058896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8329 % Double Excitation Contribution : 81.1671 % ||T1||/||T2|| : 0.4817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.210612 | | 1 7 | 2 1 | 20 | | -0.292890 | | 5 3 | 1 1 | 8 | | -0.228152 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.898966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.086794 Printed all double excitations greater than 0.180186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8555 % Double Excitation Contribution : 15.1445 % ||T1||/||T2|| : 2.3671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.278620 | | 5 3 | 2 1 | 9 | | 0.868001 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.259467 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.081857 | | 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.198671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.184234 Printed all double excitations greater than 0.077832 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1022741238 2.7830204762 2 1.1627607235 31.6403287921 3 1.4940996131 40.6565186205 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.971061339302111 @@ 7 2 -197.910574739532024 @@ 7 3 -197.579235849936538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0750 % Double Excitation Contribution (+/-): 0.2596 % / 1.6654 % ||T1||/||T2|| : 7.1379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.986957 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.106588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198066 Printed all double excitations greater than 0.027749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.0769 % Double Excitation Contribution (+/-): 0.1589 % / 53.7643 % ||T1||/||T2|| : 0.9244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.364982 | | 1 7 | 2 1 | 20 | | -0.482040 | | 5 3 | 1 1 | 8 | | -0.282973 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.731290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.135760 Printed all double excitations greater than 0.146865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1897 % Double Excitation Contribution (+/-): 0.9727 % / 1.8376 % ||T1||/||T2|| : 5.8808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.393416 | | 5 3 | 2 1 | 9 | | 0.893969 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.071821 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.080517 | | 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | 0.066998 | | 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.043824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.033528 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.637 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3045508735 35.4986350402 2 1.3046718110 35.5019259168 3 1.3695337124 37.2669080361 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.768784589556731 @@ 8 2 -197.768663652062628 @@ 8 3 -197.703801750674245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.4986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6638 % Double Excitation Contribution : 98.3362 % ||T1||/||T2|| : 0.1301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.089394 | | 3 6 | 1 1 | 10 | | 0.089406 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.700561 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.700656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.025798 Printed all double excitations greater than 0.198329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3516 % Double Excitation Contribution : 98.6484 % ||T1||/||T2|| : 0.1171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.080362 | | 3 6 | 1 1 | 10 | | 0.080369 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702036 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.702104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.023252 Printed all double excitations greater than 0.198644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6190 % Double Excitation Contribution : 9.3810 % ||T1||/||T2|| : 3.1080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.673051 | | 3 6 | 1 1 | 10 | | 0.673034 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.143698 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.143701 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.094682 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.094689 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.092964 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.092961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.190388 Printed all double excitations greater than 0.061257 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3039090395 35.4811698476 2 1.3045367179 35.4982498454 3 1.3397535869 36.4565496010 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.769426423593302 @@ 8 2 -197.768798745204947 @@ 8 3 -197.733581876111685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1666 % Double Excitation Contribution (+/-): 0.2423 % / 83.5911 % ||T1||/||T2|| : 0.4391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.284061 | | 3 6 | 1 1 | 10 | | 0.284059 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.645274 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.645269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.080415 Printed all double excitations greater than 0.183121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3427 % Double Excitation Contribution (+/-): 0.0573 % / 93.6000 % ||T1||/||T2|| : 0.2602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.174094 | | 3 6 | 1 1 | 10 | | 0.174097 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.683811 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.683820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.050370 Printed all double excitations greater than 0.193553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0679 % Double Excitation Contribution (+/-): 1.1572 % / 2.7748 % ||T1||/||T2|| : 4.9429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.688981 | | 3 6 | 1 1 | 10 | | 0.688974 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.065376 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.065377 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.059952 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.078844 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.059954 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.078843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039659 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0733354630555141 Iter. 1: Coupled cluster CCSD energy : -199.0529428371810070 Iter. 2: Coupled cluster CCSD energy : -199.0628457372609716 Iter. 3: Coupled cluster CCSD energy : -199.0728124238914631 Iter. 4: Coupled cluster CCSD energy : -199.0737898821050749 Iter. 5: Coupled cluster CCSD energy : -199.0740049601077999 Iter. 6: Coupled cluster CCSD energy : -199.0739723572714297 Iter. 7: Coupled cluster CCSD energy : -199.0739972933428419 Iter. 8: Coupled cluster CCSD energy : -199.0739752126235089 Iter. 9: Coupled cluster CCSD energy : -199.0739707703861541 Iter. 10: Coupled cluster CCSD energy : -199.0739721477317801 Iter. 11: Coupled cluster CCSD energy : -199.0739706157256421 Iter. 12: Coupled cluster CCSD energy : -199.0739708479363230 Iter. 13: Coupled cluster CCSD energy : -199.0739705492176199 Iter. 14: Coupled cluster CCSD energy : -199.0739706549190373 Iter. 15: Coupled cluster CCSD energy : -199.0739707294418679 Iter. 16: Coupled cluster CCSD energy : -199.0739707952185995 Iter. 17: Coupled cluster CCSD energy : -199.0739708040014762 CCSD energy converged to within 0.10D-07 is -199.073970804001 Final 2-norm of the CC vector function: 4.34710968D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6170530240 Total RSTAR energy: -199.0733354631 Total CCSD energy: -199.0739708040 +--------------------------------------------+ ! 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: 2617 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 0.2177295782 5.9247232066 2 0.2200248734 5.9871813660 3 0.6196855512 16.8625016222 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.856241225789319 @@ 1 2 -198.853945930593738 @@ 1 3 -198.454285252832449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0314 % Double Excitation Contribution : 99.9686 % ||T1||/||T2|| : 0.0177 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 | 16 | | -0.007755 | | 3 3 | 1 1 | 18 | | 0.007755 | | 6 6 | 1 1 | 32 | | 0.008994 | | 7 7 | 1 1 | 34 | | -0.008994 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.552383 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.552383 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.431478 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.431478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.003546 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0540 % Double Excitation Contribution : 99.9460 % ||T1||/||T2|| : 0.0232 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 | 16 | | 0.007894 | | 3 3 | 1 1 | 18 | | 0.007894 | | 5 5 | 1 2 | 26 | | 0.014605 | | 6 6 | 1 1 | 32 | | -0.009071 | | 7 7 | 1 1 | 34 | | -0.009071 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.546759 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.546759 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.438262 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.438262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.004646 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6698 % Double Excitation Contribution : 88.3302 % ||T1||/||T2|| : 0.3635 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 | 11 | | -0.100210 | | 1 1 | 2 3 | 12 | | 0.142674 | | 5 5 | 1 2 | 26 | | -0.290658 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.882145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.068322 Printed all double excitations greater than 0.187968 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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 0.8352600886 22.7285831871 2 1.3232907340 36.0085725843 3 1.3489803745 36.7076232614 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.238710715368001 @@ 1 2 -197.750680070004847 @@ 1 3 -197.724990429531061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1680 % Double Excitation Contribution (+/-): 0.1065 % / 2.7255 % ||T1||/||T2|| : 5.8576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.979479 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.137796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.0086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4043 % Double Excitation Contribution (+/-): 0.1920 % / 7.4037 % ||T1||/||T2|| : 3.4879 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 | 16 | | 0.575946 | | 3 3 | 1 1 | 18 | | 0.575946 | | 6 6 | 1 1 | 32 | | 0.332820 | | 7 7 | 1 1 | 34 | | 0.332820 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.073431 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.073431 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.227183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192254 Printed all double excitations greater than 0.055121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9327 % Double Excitation Contribution (+/-): 1.2104 % / 56.8569 % ||T1||/||T2|| : 0.8498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.147661 | | 1 1 | 1 3 | 11 | | -0.188847 | | 1 1 | 2 3 | 12 | | 0.200415 | | 2 2 | 1 1 | 16 | | -0.245935 | | 3 3 | 1 1 | 18 | | -0.245935 | | 5 5 | 1 2 | 26 | | 0.396364 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.726833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.129511 Printed all double excitations greater than 0.152404 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.0647222286 1.7611814299 2 0.6239329766 16.9780799466 3 1.0854619680 29.5369226577 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.009248575379928 @@ 2 2 -198.450037827434812 @@ 2 3 -197.988508835958953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9590 % Double Excitation Contribution : 16.0410 % ||T1||/||T2|| : 2.2878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.914112 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.380281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.183258 Printed all double excitations greater than 0.080103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7545 % Double Excitation Contribution : 84.2455 % ||T1||/||T2|| : 0.4324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.090517 | | 5 6 | 1 1 | 17 | | -0.378276 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.887475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.079384 Printed all double excitations greater than 0.183571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6017 % Double Excitation Contribution : 99.3983 % ||T1||/||T2|| : 0.0778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.047469 | | 1 2 | 2 1 | 8 | | -0.030440 | | 1 2 | 3 1 | 9 | | -0.016858 | | 5 6 | 1 1 | 17 | | -0.032506 | | 5 6 | 3 1 | 19 | | -0.030677 | | 5 6 | 5 1 | 21 | | -0.020142 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.759529 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.629767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.015513 Printed all double excitations greater than 0.199397 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.0377262767 1.0265842103 2 0.5465589523 14.8726256432 3 1.0576096528 28.7790226066 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.036244527295793 @@ 2 2 -198.527411851745285 @@ 2 3 -198.016361151198794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7295 % Double Excitation Contribution (+/-): 0.1066 % / 3.1640 % ||T1||/||T2|| : 5.4384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.979920 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.163606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.4265 % Double Excitation Contribution (+/-): 1.2664 % / 66.3071 % ||T1||/||T2|| : 0.6927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.163466 | | 5 6 | 1 1 | 17 | | 0.527544 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.790223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.113889 Printed all double excitations greater than 0.164406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8041 % Double Excitation Contribution (+/-): 0.3573 % / 97.8385 % ||T1||/||T2|| : 0.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.076847 | | 1 2 | 2 1 | 8 | | 0.050347 | | 1 2 | 3 1 | 9 | | 0.027698 | | 5 6 | 1 1 | 17 | | 0.049315 | | 5 6 | 3 1 | 19 | | 0.064052 | | 5 6 | 5 1 | 21 | | 0.043070 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.816657 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.541829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.026863 Printed all double excitations greater than 0.198188 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.0647222286 1.7611814299 2 0.6239329766 16.9780799466 3 1.0854619680 29.5369226577 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.009248575379928 @@ 3 2 -198.450037827434812 @@ 3 3 -197.988508835958953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9590 % Double Excitation Contribution : 16.0410 % ||T1||/||T2|| : 2.2878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.914112 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.380281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.183258 Printed all double excitations greater than 0.080103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7545 % Double Excitation Contribution : 84.2455 % ||T1||/||T2|| : 0.4324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.090517 | | 5 7 | 1 1 | 18 | | -0.378276 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.887475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.079384 Printed all double excitations greater than 0.183571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6017 % Double Excitation Contribution : 99.3983 % ||T1||/||T2|| : 0.0778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.047469 | | 1 3 | 2 1 | 9 | | -0.030440 | | 1 3 | 3 1 | 10 | | -0.016858 | | 5 7 | 1 1 | 18 | | -0.032506 | | 5 7 | 3 1 | 20 | | -0.030677 | | 5 7 | 5 1 | 22 | | -0.020142 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.759529 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.629767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.015513 Printed all double excitations greater than 0.199397 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.0377262767 1.0265842102 2 0.5465589523 14.8726256432 3 1.0576096528 28.7790226066 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.036244527295793 @@ 3 2 -198.527411851745285 @@ 3 3 -198.016361151198794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7295 % Double Excitation Contribution (+/-): 0.1066 % / 3.1640 % ||T1||/||T2|| : 5.4384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.979920 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.163606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.4265 % Double Excitation Contribution (+/-): 1.2664 % / 66.3071 % ||T1||/||T2|| : 0.6927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.163466 | | 5 7 | 1 1 | 18 | | 0.527544 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.790223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.113889 Printed all double excitations greater than 0.164406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8041 % Double Excitation Contribution (+/-): 0.3573 % / 97.8385 % ||T1||/||T2|| : 0.1355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.076847 | | 1 3 | 2 1 | 9 | | 0.050347 | | 1 3 | 3 1 | 10 | | 0.027698 | | 5 7 | 1 1 | 18 | | 0.049315 | | 5 7 | 3 1 | 20 | | 0.064052 | | 5 7 | 5 1 | 22 | | 0.043070 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.816657 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.541829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.026863 Printed all double excitations greater than 0.198188 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 0.2177299586 5.9247335577 2 0.7212390614 19.6259132081 3 1.4568724147 39.6435150218 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.856240845393074 @@ 4 2 -198.352731742559143 @@ 4 3 -197.617098389281409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0158 % Double Excitation Contribution : 99.9842 % ||T1||/||T2|| : 0.0126 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 | 6 | | -0.005505 | | 3 2 | 1 1 | 4 | | -0.005505 | | 6 7 | 1 1 | 12 | | 0.006382 | | 7 6 | 1 1 | 10 | | 0.006382 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.784258 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.612601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.002517 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0720 % Double Excitation Contribution : 99.9280 % ||T1||/||T2|| : 0.0268 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 | 6 | | 0.014781 | | 3 2 | 1 1 | 4 | | 0.014781 | | 6 7 | 1 1 | 12 | | 0.011151 | | 7 6 | 1 1 | 10 | | 0.011151 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.593419 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.765535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.005367 Printed all double excitations greater than 0.199928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6452 % Double Excitation Contribution : 5.3548 % ||T1||/||T2|| : 4.2041 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 | 6 | | -0.656784 | | 3 2 | 1 1 | 4 | | 0.656764 | | 6 7 | 1 1 | 12 | | -0.204623 | | 7 6 | 1 1 | 10 | | 0.204615 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.075090 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.075091 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.116412 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.116410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.194572 Printed all double excitations greater than 0.046281 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 0.2145770611 5.8389388526 2 0.6345740343 17.2676378560 3 1.4037095459 38.1968797721 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.859393742889409 @@ 4 2 -198.439396769737726 @@ 4 3 -197.670261258123759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0617 % Double Excitation Contribution (+/-): 0.0302 % / 99.9082 % ||T1||/||T2|| : 0.0248 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 | 6 | | 0.010142 | | 3 2 | 1 1 | 4 | | -0.010142 | | 6 7 | 1 1 | 12 | | -0.013121 | | 7 6 | 1 1 | 10 | | 0.013121 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.801128 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.589424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.004966 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2553 % Double Excitation Contribution (+/-): 0.0644 % / 99.6803 % ||T1||/||T2|| : 0.0506 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 | 6 | | -0.028157 | | 3 2 | 1 1 | 4 | | 0.028157 | | 6 7 | 1 1 | 12 | | -0.020426 | | 7 6 | 1 1 | 10 | | 0.020426 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.569232 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.782415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.010106 Printed all double excitations greater than 0.199744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0735 % Double Excitation Contribution (+/-): 0.1373 % / 1.7892 % ||T1||/||T2|| : 7.1349 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 | 6 | | 0.637492 | | 3 2 | 1 1 | 4 | | 0.637492 | | 6 7 | 1 1 | 12 | | 0.289552 | | 7 6 | 1 1 | 10 | | 0.289552 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.063441 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.063441 | | 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.036456 | | 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.036456 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.046981 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.046981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.198064 Printed all double excitations greater than 0.027760 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4925276524 13.4023591825 2 0.7131485583 19.4057594199 3 0.7579710569 20.6254416501 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.581443151636762 @@ 5 2 -198.360822245657459 @@ 5 3 -198.315999747072965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1854 % Double Excitation Contribution : 7.8146 % ||T1||/||T2|| : 3.4346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.933087 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.114155 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.073042 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.097761 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.129004 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.129004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192026 Printed all double excitations greater than 0.055909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0732 % Double Excitation Contribution : 99.9268 % ||T1||/||T2|| : 0.0271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.014914 | | 3 7 | 1 1 | 35 | | -0.014914 | | 6 2 | 1 1 | 19 | | 0.011243 | | 7 3 | 1 1 | 21 | | -0.011243 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.684663 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.684663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.005412 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8102 % Double Excitation Contribution : 94.1898 % ||T1||/||T2|| : 0.2484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.197596 | | 5 1 | 1 3 | 13 | | -0.135284 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.651580 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.651580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.048209 Printed all double excitations greater than 0.194103 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0655282406 1.7831141321 2 0.2260416641 6.1509065693 3 0.9228990718 25.1133612302 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.008442563382602 @@ 5 2 -198.847929139901055 @@ 5 3 -198.151071732186438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6242 % Double Excitation Contribution (+/-): 0.0846 % / 0.2913 % ||T1||/||T2|| : 16.2808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.994194 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1945 % Double Excitation Contribution (+/-): 0.0297 % / 99.7758 % ||T1||/||T2|| : 0.0441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.013591 | | 3 7 | 1 1 | 35 | | -0.013591 | | 5 1 | 1 2 | 7 | | -0.011600 | | 5 1 | 1 3 | 13 | | -0.033882 | | 6 2 | 1 1 | 19 | | 0.010464 | | 7 3 | 1 1 | 21 | | 0.010464 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.703181 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.703181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.008820 Printed all double excitations greater than 0.199805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8091 % Double Excitation Contribution (+/-): 0.0960 % / 4.0949 % ||T1||/||T2|| : 4.7813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.971967 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.181031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.195764 Printed all double excitations greater than 0.040943 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0984611429 2.6792639886 2 0.5872785483 15.9806622174 3 1.0706613492 29.1341773307 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.975509661121976 @@ 6 2 -198.486692255652486 @@ 6 3 -198.003309454842167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3248 % Double Excitation Contribution : 22.6752 % ||T1||/||T2|| : 1.8466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.877402 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.459268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.175869 Printed all double excitations greater than 0.095237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9666 % Double Excitation Contribution : 77.0334 % ||T1||/||T2|| : 0.5460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.463290 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.847527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.095847 Printed all double excitations greater than 0.175537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6120 % Double Excitation Contribution : 99.3880 % ||T1||/||T2|| : 0.0785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.053520 | | 1 6 | 2 1 | 19 | | -0.031031 | | 1 6 | 3 1 | 20 | | -0.019525 | | 5 2 | 1 1 | 7 | | -0.028517 | | 5 2 | 3 1 | 9 | | -0.026063 | | 5 2 | 5 1 | 11 | | -0.018038 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.694961 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.704318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.015646 Printed all double excitations greater than 0.199387 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0872177669 2.3733161641 2 0.5010403012 13.6340001397 3 1.0875053232 29.5925251801 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.986753037137504 @@ 6 2 -198.572930502834396 @@ 6 3 -197.986465480796284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0883 % Double Excitation Contribution (+/-): 0.0893 % / 4.8224 % ||T1||/||T2|| : 4.3999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.971976 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.209237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.195026 Printed all double excitations greater than 0.044325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6109 % Double Excitation Contribution (+/-): 0.9647 % / 54.4244 % ||T1||/||T2|| : 0.8974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | -0.162652 | | 5 2 | 1 1 | 7 | | -0.633451 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.713643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.133583 Printed all double excitations greater than 0.148848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3618 % Double Excitation Contribution (+/-): 0.3867 % / 97.2515 % ||T1||/||T2|| : 0.1555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.113221 | | 1 6 | 2 1 | 19 | | -0.063856 | | 1 6 | 3 1 | 20 | | -0.037576 | | 5 2 | 3 1 | 9 | | -0.051789 | | 5 2 | 5 1 | 11 | | -0.037478 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.677783 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.705754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.030736 Printed all double excitations greater than 0.197624 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0984611429 2.6792639886 2 0.5872785483 15.9806622174 3 1.0706613492 29.1341773307 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.975509661121976 @@ 7 2 -198.486692255652486 @@ 7 3 -198.003309454842167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3248 % Double Excitation Contribution : 22.6752 % ||T1||/||T2|| : 1.8466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.877402 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.459268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.175869 Printed all double excitations greater than 0.095237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9666 % Double Excitation Contribution : 77.0334 % ||T1||/||T2|| : 0.5460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.463290 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.847527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.095847 Printed all double excitations greater than 0.175537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6120 % Double Excitation Contribution : 99.3880 % ||T1||/||T2|| : 0.0785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.053520 | | 1 7 | 2 1 | 20 | | -0.031031 | | 1 7 | 3 1 | 21 | | -0.019525 | | 5 3 | 1 1 | 8 | | -0.028517 | | 5 3 | 3 1 | 10 | | -0.026063 | | 5 3 | 5 1 | 12 | | -0.018038 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.694961 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.704318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.015646 Printed all double excitations greater than 0.199387 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0872177669 2.3733161641 2 0.5010403012 13.6340001397 3 1.0875053232 29.5925251801 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.986753037137504 @@ 7 2 -198.572930502834424 @@ 7 3 -197.986465480796284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0883 % Double Excitation Contribution (+/-): 0.0893 % / 4.8224 % ||T1||/||T2|| : 4.3999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.971976 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.209237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.195026 Printed all double excitations greater than 0.044325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6109 % Double Excitation Contribution (+/-): 0.9647 % / 54.4244 % ||T1||/||T2|| : 0.8974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | -0.162652 | | 5 3 | 1 1 | 8 | | -0.633451 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.713643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.133583 Printed all double excitations greater than 0.148848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3618 % Double Excitation Contribution (+/-): 0.3867 % / 97.2515 % ||T1||/||T2|| : 0.1555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.113221 | | 1 7 | 2 1 | 20 | | -0.063856 | | 1 7 | 3 1 | 21 | | -0.037576 | | 5 3 | 3 1 | 10 | | -0.051789 | | 5 3 | 5 1 | 12 | | -0.037478 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.677783 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.705754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.030736 Printed all double excitations greater than 0.197624 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2235162681 6.0821870490 2 0.7131485583 19.4057594200 3 1.4097839827 38.3621736063 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.850454535881710 @@ 8 2 -198.360822245654418 @@ 8 3 -197.664186821301740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0167 % Double Excitation Contribution : 99.9833 % ||T1||/||T2|| : 0.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.006954 | | 3 6 | 1 1 | 10 | | 0.006954 | | 6 3 | 1 1 | 6 | | 0.005222 | | 7 2 | 1 1 | 4 | | -0.005222 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703939 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.002587 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0732 % Double Excitation Contribution : 99.9268 % ||T1||/||T2|| : 0.0271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.014914 | | 3 6 | 1 1 | 10 | | 0.014914 | | 6 3 | 1 1 | 6 | | 0.011243 | | 7 2 | 1 1 | 4 | | 0.011243 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.684663 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.684663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.005412 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5485 % Double Excitation Contribution : 4.4515 % ||T1||/||T2|| : 4.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.676388 | | 3 6 | 1 1 | 10 | | 0.676384 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.104094 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.104095 | | 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | 0.052505 | | 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | -0.052505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.195498 Printed all double excitations greater than 0.042197 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2250131103 6.1229181967 2 0.6244480031 16.9920945309 3 1.3638586503 37.1124817417 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.848957693700640 @@ 8 2 -198.449522800922580 @@ 8 3 -197.710112153692052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0660 % Double Excitation Contribution (+/-): 0.0296 % / 99.9044 % ||T1||/||T2|| : 0.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.013757 | | 3 6 | 1 1 | 10 | | 0.013757 | | 6 3 | 1 1 | 6 | | -0.010372 | | 7 2 | 1 1 | 4 | | -0.010372 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703668 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.005137 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2558 % Double Excitation Contribution (+/-): 0.0650 % / 99.6792 % ||T1||/||T2|| : 0.0506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.027678 | | 3 6 | 1 1 | 10 | | 0.027678 | | 6 3 | 1 1 | 6 | | -0.021104 | | 7 2 | 1 1 | 4 | | 0.021105 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.683801 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.683801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.010115 Printed all double excitations greater than 0.199744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5165 % Double Excitation Contribution (+/-): 0.2077 % / 1.2758 % ||T1||/||T2|| : 8.1490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.669709 | | 3 6 | 1 1 | 10 | | 0.669952 | | 6 3 | 1 1 | 6 | | 0.209241 | | 7 2 | 1 1 | 4 | | 0.209262 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.046396 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.046356 | | 1 3 6 1 | 1 1 1 3 | 18 5 | (-) 578 | -0.027908 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.041972 | | 3 2 5 1 | 2 1 2 3 | 17 5 | (-) 1106 | -0.027917 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.041955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.198511 Printed all double excitations greater than 0.024360 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0739708040014762 Iter. 1: Coupled cluster CC3 energy : -199.0907745898269923 Iter. 2: Coupled cluster CC3 energy : -199.0892074980717439 Iter. 3: Coupled cluster CC3 energy : -199.0925046771784537 Iter. 4: Coupled cluster CC3 energy : -199.0926990076927723 Iter. 5: Coupled cluster CC3 energy : -199.0926472254557780 Iter. 6: Coupled cluster CC3 energy : -199.0927049415500676 Iter. 7: Coupled cluster CC3 energy : -199.0926706966819495 Iter. 8: Coupled cluster CC3 energy : -199.0926939125263573 Iter. 9: Coupled cluster CC3 energy : -199.0926893073943802 Iter. 10: Coupled cluster CC3 energy : -199.0926895947395678 Iter. 11: Coupled cluster CC3 energy : -199.0926883934618843 Iter. 12: Coupled cluster CC3 energy : -199.0926887165032326 Iter. 13: Coupled cluster CC3 energy : -199.0926886517496825 Iter. 14: Coupled cluster CC3 energy : -199.0926885964021835 Iter. 15: Coupled cluster CC3 energy : -199.0926886501271724 Iter. 16: Coupled cluster CC3 energy : -199.0926887166032770 Iter. 17: Coupled cluster CC3 energy : -199.0926887251133621 CC3 energy converged to within 0.10D-07 is -199.092688725113 Final 2-norm of the CC vector function: 5.31029721D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6170530240 Total RSTAR energy: -199.0739708040 Total CC3 energy: -199.0926887251 +--------------------------------------------+ ! 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: 2617 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= 0.619686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1168175178 3.1787663600 2 0.1204103301 3.2765317545 3 0.5253822462 14.2963781583 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.975871207288151 @@ 1 2 -198.972278395038501 @@ 1 3 -198.567306478918056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 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 | 16 | | -0.006525 | | 3 3 | 1 1 | 18 | | 0.006525 | | 6 6 | 1 1 | 32 | | 0.007848 | | 6 6 | 2 1 | 33 | | 0.003396 | | 7 7 | 1 1 | 34 | | -0.007848 | | 7 7 | 2 1 | 35 | | -0.003396 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.564515 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.564515 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.415565 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.415565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.003099 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0412 % Double Excitation Contribution : 99.9588 % ||T1||/||T2|| : 0.0203 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 | 16 | | 0.006682 | | 3 3 | 1 1 | 18 | | 0.006682 | | 5 5 | 1 2 | 26 | | 0.012613 | | 6 6 | 1 1 | 32 | | -0.007969 | | 7 7 | 1 1 | 34 | | -0.007969 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.553044 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.553044 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.430298 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.430298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.004059 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8203 % Double Excitation Contribution : 93.1797 % ||T1||/||T2|| : 0.2705 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 | 11 | | -0.077599 | | 1 1 | 2 3 | 12 | | 0.107292 | | 5 5 | 1 2 | 26 | | -0.221007 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.219231 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.219231 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.771213 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.310135 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.310135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.052231 Printed all double excitations greater than 0.193059 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= 0.525382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118844 3.233912 2 0.122391 3.330418 3 0.528320 14.376308 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= 0.528320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118783 3.232239 2 0.122330 3.328774 3 0.528235 14.373996 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.564454061693283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0242 % Double Excitation Contribution : 99.9758 % ||T1||/||T2|| : 0.0156 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 | 16 | | -0.006561 | | 3 3 | 1 1 | 18 | | 0.006561 | | 6 6 | 1 1 | 32 | | 0.007886 | | 6 6 | 2 1 | 33 | | 0.003391 | | 7 7 | 1 1 | 34 | | -0.007886 | | 7 7 | 2 1 | 35 | | -0.003391 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.564003 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.564003 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.416249 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.416249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.003113 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0414 % Double Excitation Contribution : 99.9586 % ||T1||/||T2|| : 0.0203 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 | 16 | | 0.006713 | | 3 3 | 1 1 | 18 | | 0.006713 | | 5 5 | 1 2 | 26 | | 0.012617 | | 6 6 | 1 1 | 32 | | -0.007995 | | 7 7 | 1 1 | 34 | | -0.007995 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.552761 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.552761 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.430660 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.430660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.004067 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9499 % Double Excitation Contribution : 93.0501 % ||T1||/||T2|| : 0.2733 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 | 11 | | -0.078557 | | 1 1 | 2 3 | 12 | | 0.108689 | | 5 5 | 1 2 | 26 | | -0.222893 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.214441 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.214441 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.778161 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.303744 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.303744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.052725 Printed all double excitations greater than 0.192925 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= 0.122330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126667 3.446796 2 0.130057 3.539031 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= 0.130057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126530 3.443045 2 0.129922 3.535346 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= 0.129922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126532 3.443110 2 0.129924 3.535411 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.962764773107523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0248 % Double Excitation Contribution : 99.9752 % ||T1||/||T2|| : 0.0158 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 | 16 | | -0.006672 | | 3 3 | 1 1 | 18 | | 0.006672 | | 6 6 | 1 1 | 32 | | 0.007984 | | 6 6 | 2 1 | 33 | | 0.003378 | | 7 7 | 1 1 | 34 | | -0.007984 | | 7 7 | 2 1 | 35 | | -0.003378 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.562207 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.562207 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.418642 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.418642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.003151 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0421 % Double Excitation Contribution : 99.9579 % ||T1||/||T2|| : 0.0205 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 | 16 | | 0.006830 | | 3 3 | 1 1 | 18 | | 0.006830 | | 5 5 | 1 2 | 26 | | 0.012671 | | 6 6 | 1 1 | 32 | | -0.008090 | | 7 7 | 1 1 | 34 | | -0.008090 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.551739 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.551739 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.431958 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.431958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.004105 Printed all double excitations greater than 0.199958 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126593 3.444757 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.966096224977036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0248 % Double Excitation Contribution : 99.9752 % ||T1||/||T2|| : 0.0158 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 | 16 | | -0.006672 | | 3 3 | 1 1 | 18 | | 0.006672 | | 6 6 | 1 1 | 32 | | 0.007984 | | 6 6 | 2 1 | 33 | | 0.003378 | | 7 7 | 1 1 | 34 | | -0.007984 | | 7 7 | 2 1 | 35 | | -0.003378 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.562207 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.562207 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.418642 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.418642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.003151 Printed all double excitations greater than 0.199975 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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= 1.348980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8334621684 22.6796592875 2 1.2339132823 33.5764884065 3 1.3192030514 35.8973410815 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.259226556761064 @@ 1 2 -197.858775442811520 @@ 1 3 -197.773485673752589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9648 % Double Excitation Contribution (+/-): 0.1005 % / 3.9347 % ||T1||/||T2|| : 4.8767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.973586 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.173781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195923 Printed all double excitations greater than 0.040175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9516 % Double Excitation Contribution (+/-): 1.3733 % / 64.6750 % ||T1||/||T2|| : 0.7170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.133936 | | 5 5 | 1 2 | 26 | | 0.511664 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.781421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.116536 Printed all double excitations greater than 0.162540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7085 % Double Excitation Contribution (+/-): 0.1955 % / 3.0960 % ||T1||/||T2|| : 5.4204 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 | 16 | | 0.592111 | | 3 3 | 1 1 | 18 | | 0.592111 | | 6 6 | 1 1 | 32 | | 0.339706 | | 7 7 | 1 1 | 34 | | 0.339706 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.084388 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.084388 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.071274 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.046077 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.046077 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.048487 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.048487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196681 Printed all double excitations greater than 0.036285 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= 1.319203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833579 22.682850 2 1.234788 33.600302 3 1.319299 35.899965 Converged root to diff. -0.000096 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.773389234499746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9748 % Double Excitation Contribution (+/-): 0.1005 % / 3.9246 % ||T1||/||T2|| : 4.8830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.973635 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.173514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195934 Printed all double excitations greater than 0.040126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9449 % Double Excitation Contribution (+/-): 1.3734 % / 64.6816 % ||T1||/||T2|| : 0.7169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.134084 | | 1 1 | 1 3 | 11 | | -0.116582 | | 5 5 | 1 2 | 26 | | 0.511094 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.781361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.116525 Printed all double excitations greater than 0.162549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7162 % Double Excitation Contribution (+/-): 0.1945 % / 3.0893 % ||T1||/||T2|| : 5.4271 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 | 16 | | 0.592077 | | 3 3 | 1 1 | 18 | | 0.592077 | | 6 6 | 1 1 | 32 | | 0.339735 | | 7 7 | 1 1 | 34 | | 0.339735 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.084052 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.084052 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.071986 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.045938 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.045938 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.048316 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.048316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196689 Printed all double excitations greater than 0.036242 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= 1.234788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833908 22.691778 2 1.237189 33.665616 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= 1.237189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.833902 22.691621 2 1.237127 33.663938 Converged root to diff. 0.000062 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.855561727282065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0014 % Double Excitation Contribution (+/-): 0.1005 % / 3.8981 % ||T1||/||T2|| : 4.8999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.973763 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.172821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.6639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.9281 % Double Excitation Contribution (+/-): 1.3731 % / 64.6988 % ||T1||/||T2|| : 0.7166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.134476 | | 1 1 | 1 3 | 11 | | -0.117605 | | 5 5 | 1 2 | 26 | | 0.509491 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.781167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.116496 Printed all double excitations greater than 0.162569 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.833902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.835302 22.729730 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.835302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.835301 22.729695 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.257387764066380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1134 % Double Excitation Contribution (+/-): 0.1006 % / 3.7860 % ||T1||/||T2|| : 4.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.974307 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.169841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.039429 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.085462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0541069385 1.4723246930 2 0.5149887445 14.0135565914 3 0.9697885142 26.3892878613 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.038581786575378 @@ 2 2 -198.577699980576824 @@ 2 3 -198.122900210949950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4049 % Double Excitation Contribution : 23.5951 % ||T1||/||T2|| : 1.7995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.872036 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.468729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.174820 Printed all double excitations greater than 0.097150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6482 % Double Excitation Contribution : 79.3518 % ||T1||/||T2|| : 0.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | -0.442502 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.866190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.090881 Printed all double excitations greater than 0.178159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4648 % Double Excitation Contribution : 99.5352 % ||T1||/||T2|| : 0.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.039978 | | 1 2 | 2 1 | 8 | | -0.025011 | | 1 2 | 3 1 | 9 | | -0.014652 | | 5 6 | 1 1 | 17 | | -0.033086 | | 5 6 | 3 1 | 19 | | -0.026871 | | 5 6 | 5 1 | 21 | | -0.017797 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.768536 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.620859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.013636 Printed all double excitations greater than 0.199535 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= 0.969789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054766 1.490257 2 0.518829 14.118062 3 0.972572 26.465020 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= 0.972572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054750 1.489835 2 0.518741 14.115670 3 0.972507 26.463252 Converged root to diff. 0.000065 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.120182092472760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6533 % Double Excitation Contribution : 23.3467 % ||T1||/||T2|| : 1.8120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.873456 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.466112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.175104 Printed all double excitations greater than 0.096637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5368 % Double Excitation Contribution : 79.4632 % ||T1||/||T2|| : 0.5084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | -0.441084 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.866480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.090635 Printed all double excitations greater than 0.178284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4695 % Double Excitation Contribution : 99.5305 % ||T1||/||T2|| : 0.0687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.040162 | | 1 2 | 2 1 | 8 | | -0.025175 | | 1 2 | 3 1 | 9 | | -0.014696 | | 5 6 | 1 1 | 17 | | -0.033327 | | 5 6 | 3 1 | 19 | | -0.026929 | | 5 6 | 5 1 | 21 | | -0.017844 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.768110 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.621269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.013704 Printed all double excitations greater than 0.199530 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= 0.518741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.057049 1.552370 2 0.531384 14.459686 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= 0.531384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056989 1.550741 2 0.531079 14.451388 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= 0.531079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056990 1.550780 2 0.531086 14.451596 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.561602323848973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4593 % Double Excitation Contribution : 22.5407 % ||T1||/||T2|| : 1.8538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.878047 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.457510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.176022 Printed all double excitations greater than 0.094954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1454 % Double Excitation Contribution : 79.8546 % ||T1||/||T2|| : 0.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | -0.436099 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.867638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.089767 Printed all double excitations greater than 0.178723 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.056990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058999 1.605454 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.058999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058992 1.605245 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.033697051176972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1196 % Double Excitation Contribution : 21.8804 % ||T1||/||T2|| : 1.8895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.881789 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.450337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.176771 Printed all double excitations greater than 0.093553 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.057610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0339493165 0.9238078953 2 0.4298950516 11.6980394181 3 0.9401916743 25.5839168793 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.058739408601525 @@ 2 2 -198.662793673549032 @@ 2 3 -198.152497050852332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8706 % Double Excitation Contribution (+/-): 0.0955 % / 5.0339 % ||T1||/||T2|| : 4.3006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.970589 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.212380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7969 % Double Excitation Contribution (+/-): 1.1120 % / 59.0911 % ||T1||/||T2|| : 0.8130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.135067 | | 5 6 | 1 1 | 17 | | 0.605862 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.751168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.126170 Printed all double excitations greater than 0.155181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3363 % Double Excitation Contribution (+/-): 0.3571 % / 98.3066 % ||T1||/||T2|| : 0.1164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.063422 | | 1 2 | 2 1 | 8 | | 0.036708 | | 5 6 | 1 1 | 17 | | 0.048898 | | 5 6 | 3 1 | 19 | | 0.057530 | | 5 6 | 5 1 | 21 | | 0.039264 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.850756 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.492831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.023120 Printed all double excitations greater than 0.198659 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= 0.940192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.034428 0.936840 2 0.434023 11.810355 3 0.943194 25.665627 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= 0.943194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.034417 0.936541 2 0.433920 11.807570 3 0.943121 25.663621 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.149567976275193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9388 % Double Excitation Contribution (+/-): 0.0956 % / 4.9656 % ||T1||/||T2|| : 4.3311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.970937 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.210811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.194873 Printed all double excitations greater than 0.044994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6724 % Double Excitation Contribution (+/-): 1.1182 % / 59.2094 % ||T1||/||T2|| : 0.8109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.136103 | | 5 6 | 1 1 | 17 | | 0.604417 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.751634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.125972 Printed all double excitations greater than 0.155342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3504 % Double Excitation Contribution (+/-): 0.3572 % / 98.2924 % ||T1||/||T2|| : 0.1170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.063807 | | 1 2 | 2 1 | 8 | | 0.037218 | | 5 6 | 1 1 | 17 | | 0.049264 | | 5 6 | 3 1 | 19 | | 0.057604 | | 5 6 | 5 1 | 21 | | 0.039318 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.849112 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.495430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.023241 Printed all double excitations greater than 0.198645 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= 0.433920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036265 0.986825 2 0.448733 12.210649 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= 0.448733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036218 0.985549 2 0.448361 12.200510 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= 0.448361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036219 0.985571 2 0.448370 12.200756 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.644319187283969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1754 % Double Excitation Contribution (+/-): 0.0961 % / 4.7286 % ||T1||/||T2|| : 4.4415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.972141 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.205276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.195116 Printed all double excitations greater than 0.043930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1476 % Double Excitation Contribution (+/-): 1.1395 % / 59.7129 % ||T1||/||T2|| : 0.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.139807 | | 5 6 | 1 1 | 17 | | 0.598541 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.753856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.125136 Printed all double excitations greater than 0.156016 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037489 1.020117 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.037489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037488 1.020105 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 -199.055200537204229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3229 % Double Excitation Contribution (+/-): 0.0964 % / 4.5807 % ||T1||/||T2|| : 4.5145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.972892 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.201743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.195267 Printed all double excitations greater than 0.043253 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.085462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0541069385 1.4723246930 2 0.5149887445 14.0135565914 3 0.9697885142 26.3892878613 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.038581786575378 @@ 3 2 -198.577699980576796 @@ 3 3 -198.122900210949950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4049 % Double Excitation Contribution : 23.5951 % ||T1||/||T2|| : 1.7995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.872036 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.468729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.174820 Printed all double excitations greater than 0.097150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6482 % Double Excitation Contribution : 79.3518 % ||T1||/||T2|| : 0.5101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | -0.442502 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.866190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.090881 Printed all double excitations greater than 0.178159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4648 % Double Excitation Contribution : 99.5352 % ||T1||/||T2|| : 0.0683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.039978 | | 1 3 | 2 1 | 9 | | -0.025011 | | 1 3 | 3 1 | 10 | | -0.014652 | | 5 7 | 1 1 | 18 | | -0.033086 | | 5 7 | 3 1 | 20 | | -0.026871 | | 5 7 | 5 1 | 22 | | -0.017797 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.768536 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.620859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.013636 Printed all double excitations greater than 0.199535 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= 0.969789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054766 1.490257 2 0.518829 14.118062 3 0.972572 26.465020 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= 0.972572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054750 1.489835 2 0.518741 14.115670 3 0.972507 26.463252 Converged root to diff. 0.000065 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.120182092472760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6533 % Double Excitation Contribution : 23.3467 % ||T1||/||T2|| : 1.8120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.873456 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.466112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.175104 Printed all double excitations greater than 0.096637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5368 % Double Excitation Contribution : 79.4632 % ||T1||/||T2|| : 0.5084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | -0.441084 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.866480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.090635 Printed all double excitations greater than 0.178284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4695 % Double Excitation Contribution : 99.5305 % ||T1||/||T2|| : 0.0687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.040162 | | 1 3 | 2 1 | 9 | | -0.025175 | | 1 3 | 3 1 | 10 | | -0.014696 | | 5 7 | 1 1 | 18 | | -0.033327 | | 5 7 | 3 1 | 20 | | -0.026929 | | 5 7 | 5 1 | 22 | | -0.017844 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.768110 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.621269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.013704 Printed all double excitations greater than 0.199530 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= 0.518741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.057049 1.552370 2 0.531384 14.459686 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= 0.531384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056989 1.550741 2 0.531079 14.451388 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= 0.531079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056990 1.550780 2 0.531086 14.451596 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.561602323848973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4593 % Double Excitation Contribution : 22.5407 % ||T1||/||T2|| : 1.8538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.878047 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.457510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.176022 Printed all double excitations greater than 0.094954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1454 % Double Excitation Contribution : 79.8546 % ||T1||/||T2|| : 0.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | -0.436099 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.867638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.089767 Printed all double excitations greater than 0.178723 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.056990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058999 1.605454 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.058999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.058992 1.605245 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.033697051176972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1196 % Double Excitation Contribution : 21.8804 % ||T1||/||T2|| : 1.8895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.881789 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.450337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.176771 Printed all double excitations greater than 0.093553 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.057610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0339493165 0.9238078953 2 0.4298950516 11.6980394181 3 0.9401916743 25.5839168793 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.058739408601525 @@ 3 2 -198.662793673549004 @@ 3 3 -198.152497050852332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8706 % Double Excitation Contribution (+/-): 0.0955 % / 5.0339 % ||T1||/||T2|| : 4.3006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.970589 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.212380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7969 % Double Excitation Contribution (+/-): 1.1120 % / 59.0911 % ||T1||/||T2|| : 0.8130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.135067 | | 5 7 | 1 1 | 18 | | 0.605862 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.751168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.126170 Printed all double excitations greater than 0.155181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3363 % Double Excitation Contribution (+/-): 0.3571 % / 98.3066 % ||T1||/||T2|| : 0.1164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.063422 | | 1 3 | 2 1 | 9 | | 0.036708 | | 5 7 | 1 1 | 18 | | 0.048898 | | 5 7 | 3 1 | 20 | | 0.057530 | | 5 7 | 5 1 | 22 | | 0.039264 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.850756 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.492831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.023120 Printed all double excitations greater than 0.198659 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= 0.940192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.034428 0.936840 2 0.434023 11.810355 3 0.943194 25.665627 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= 0.943194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.034417 0.936541 2 0.433920 11.807570 3 0.943121 25.663621 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.149567976275193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9388 % Double Excitation Contribution (+/-): 0.0956 % / 4.9656 % ||T1||/||T2|| : 4.3311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.970937 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.210811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.194873 Printed all double excitations greater than 0.044994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6724 % Double Excitation Contribution (+/-): 1.1182 % / 59.2094 % ||T1||/||T2|| : 0.8109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.136103 | | 5 7 | 1 1 | 18 | | 0.604417 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.751634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.125972 Printed all double excitations greater than 0.155342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3504 % Double Excitation Contribution (+/-): 0.3572 % / 98.2924 % ||T1||/||T2|| : 0.1170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.063807 | | 1 3 | 2 1 | 9 | | 0.037218 | | 5 7 | 1 1 | 18 | | 0.049264 | | 5 7 | 3 1 | 20 | | 0.057604 | | 5 7 | 5 1 | 22 | | 0.039318 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.849112 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.495430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.023241 Printed all double excitations greater than 0.198645 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= 0.433920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036265 0.986825 2 0.448733 12.210649 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= 0.448733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036218 0.985549 2 0.448361 12.200510 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= 0.448361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036219 0.985571 2 0.448370 12.200756 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.644319187283969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1754 % Double Excitation Contribution (+/-): 0.0961 % / 4.7286 % ||T1||/||T2|| : 4.4415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.972141 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.205276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.195116 Printed all double excitations greater than 0.043930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.1476 % Double Excitation Contribution (+/-): 1.1395 % / 59.7129 % ||T1||/||T2|| : 0.8021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.139807 | | 5 7 | 1 1 | 18 | | 0.598541 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.753856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.125136 Printed all double excitations greater than 0.156016 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037489 1.020117 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.037489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.037488 1.020105 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 -199.055200537204229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3229 % Double Excitation Contribution (+/-): 0.0964 % / 4.5807 % ||T1||/||T2|| : 4.5145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.972892 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.201743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.195267 Printed all double excitations greater than 0.043253 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.456872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0941473118 2.5618786740 2 0.4624730931 12.5845330224 3 1.4483933129 39.4127869240 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.998541413303542 @@ 4 2 -198.630215632041057 @@ 4 3 -197.644295412229923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0111 % Double Excitation Contribution : 99.9889 % ||T1||/||T2|| : 0.0105 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 | 6 | | -0.004354 | | 3 2 | 1 1 | 4 | | -0.004354 | | 6 7 | 1 1 | 12 | | 0.005322 | | 6 7 | 2 1 | 13 | | 0.002451 | | 7 6 | 1 1 | 10 | | 0.005322 | | 7 6 | 2 1 | 11 | | 0.002451 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.812318 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.575013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.002105 Printed all double excitations greater than 0.199989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0198 % Double Excitation Contribution : 99.9802 % ||T1||/||T2|| : 0.0141 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 | 6 | | 0.007632 | | 2 3 | 2 1 | 7 | | 0.002987 | | 3 2 | 1 1 | 4 | | 0.007632 | | 3 2 | 2 1 | 5 | | 0.002987 | | 6 7 | 1 1 | 12 | | 0.005191 | | 7 6 | 1 1 | 10 | | 0.005191 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.569950 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.806860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.002812 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9270 % Double Excitation Contribution : 10.0730 % ||T1||/||T2|| : 2.9879 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 | 6 | | -0.643240 | | 3 2 | 1 1 | 4 | | 0.643228 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.112344 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.112348 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.165475 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.165471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.189660 Printed all double excitations greater than 0.063476 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= 1.448393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.094433 2.569656 2 0.463402 12.609822 3 1.448425 39.413645 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.644263888771661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0111 % Double Excitation Contribution : 99.9889 % ||T1||/||T2|| : 0.0105 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 | 6 | | -0.004357 | | 3 2 | 1 1 | 4 | | -0.004357 | | 6 7 | 1 1 | 12 | | 0.005327 | | 6 7 | 2 1 | 13 | | 0.002451 | | 7 6 | 1 1 | 10 | | 0.005327 | | 7 6 | 2 1 | 11 | | 0.002451 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.812142 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.575261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.002107 Printed all double excitations greater than 0.199989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0199 % Double Excitation Contribution : 99.9801 % ||T1||/||T2|| : 0.0141 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 | 6 | | 0.007655 | | 2 3 | 2 1 | 7 | | 0.002988 | | 3 2 | 1 1 | 4 | | 0.007655 | | 3 2 | 2 1 | 5 | | 0.002988 | | 6 7 | 1 1 | 12 | | 0.005212 | | 7 6 | 1 1 | 10 | | 0.005212 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.570158 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.806643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.002820 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9475 % Double Excitation Contribution : 10.0525 % ||T1||/||T2|| : 2.9913 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 | 6 | | -0.643279 | | 3 2 | 1 1 | 4 | | 0.643268 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.112297 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.112300 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.165238 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.165234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.189681 Printed all double excitations greater than 0.063411 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= 0.463402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120132 3.268952 2 0.537485 14.625697 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= 0.537485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118588 3.226954 2 0.533518 14.517769 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= 0.533518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118672 3.229237 2 0.533735 14.523674 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= 0.533735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118668 3.229112 2 0.533723 14.523349 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.558965468014691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0122 % Double Excitation Contribution : 99.9878 % ||T1||/||T2|| : 0.0110 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 | 6 | | -0.004649 | | 3 2 | 1 1 | 4 | | -0.004649 | | 6 7 | 1 1 | 12 | | 0.005583 | | 6 7 | 2 1 | 13 | | 0.002406 | | 7 6 | 1 1 | 10 | | 0.005583 | | 7 6 | 2 1 | 11 | | 0.002406 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.800779 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.590875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.002205 Printed all double excitations greater than 0.199988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 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 | 6 | | 0.009520 | | 3 2 | 1 1 | 4 | | 0.009520 | | 6 7 | 1 1 | 12 | | 0.006764 | | 7 6 | 1 1 | 10 | | 0.006764 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.582418 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.792111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.003474 Printed all double excitations greater than 0.199970 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126733 3.448568 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126588 3.444629 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126590 3.444700 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.966098341016050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0125 % Double Excitation Contribution : 99.9875 % ||T1||/||T2|| : 0.0112 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 | 6 | | -0.004737 | | 3 2 | 1 1 | 4 | | -0.004737 | | 6 7 | 1 1 | 12 | | 0.005668 | | 6 7 | 2 1 | 13 | | 0.002398 | | 7 6 | 1 1 | 10 | | 0.005668 | | 7 6 | 2 1 | 11 | | 0.002398 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.798162 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.594382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.002237 Printed all double excitations greater than 0.199987 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.403710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0891835058 2.4268066416 2 0.3744628702 10.1896530347 3 1.3927894616 37.8997291642 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.003505219310057 @@ 4 2 -198.718225854864301 @@ 4 3 -197.699899263477391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0433 % Double Excitation Contribution (+/-): 0.0342 % / 99.9225 % ||T1||/||T2|| : 0.0208 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 | 6 | | 0.007868 | | 3 2 | 1 1 | 4 | | -0.007868 | | 6 7 | 1 1 | 12 | | -0.011010 | | 6 7 | 2 1 | 13 | | -0.005168 | | 7 6 | 1 1 | 10 | | 0.011010 | | 7 6 | 2 1 | 11 | | 0.005168 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.849222 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.517988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.004161 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0687 % Double Excitation Contribution (+/-): 0.0603 % / 99.8710 % ||T1||/||T2|| : 0.0262 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 | 6 | | -0.014797 | | 2 3 | 2 1 | 7 | | -0.005993 | | 3 2 | 1 1 | 4 | | 0.014797 | | 3 2 | 2 1 | 5 | | 0.005993 | | 6 7 | 1 1 | 12 | | -0.008598 | | 7 6 | 1 1 | 10 | | 0.008598 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.512452 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.844465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.005244 Printed all double excitations greater than 0.199931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9677 % Double Excitation Contribution (+/-): 0.2112 % / 3.8211 % ||T1||/||T2|| : 4.8785 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 | 6 | | 0.629544 | | 3 2 | 1 1 | 4 | | 0.629544 | | 6 7 | 1 1 | 12 | | 0.288757 | | 7 6 | 1 1 | 10 | | 0.288757 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.103693 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.103693 | | 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.053975 | | 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.053975 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.060910 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.060910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.195926 Printed all double excitations greater than 0.040161 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= 1.392789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089574 2.437431 2 0.375640 10.221673 3 1.392817 37.900472 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.699871967318245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0434 % Double Excitation Contribution (+/-): 0.0342 % / 99.9224 % ||T1||/||T2|| : 0.0208 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 | 6 | | 0.007881 | | 3 2 | 1 1 | 4 | | -0.007881 | | 6 7 | 1 1 | 12 | | -0.011022 | | 6 7 | 2 1 | 13 | | -0.005166 | | 7 6 | 1 1 | 10 | | 0.011022 | | 7 6 | 2 1 | 11 | | 0.005166 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.848823 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.518639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.004166 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0693 % Double Excitation Contribution (+/-): 0.0603 % / 99.8705 % ||T1||/||T2|| : 0.0263 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 | 6 | | -0.014851 | | 2 3 | 2 1 | 7 | | -0.005995 | | 3 2 | 1 1 | 4 | | 0.014851 | | 3 2 | 2 1 | 5 | | 0.005995 | | 6 7 | 1 1 | 12 | | -0.008651 | | 7 6 | 1 1 | 10 | | 0.008651 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.513054 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.844015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.005263 Printed all double excitations greater than 0.199931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9702 % Double Excitation Contribution (+/-): 0.2107 % / 3.8191 % ||T1||/||T2|| : 4.8800 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 | 6 | | 0.629582 | | 3 2 | 1 1 | 4 | | 0.629582 | | 6 7 | 1 1 | 12 | | 0.288697 | | 7 6 | 1 1 | 10 | | 0.288697 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.103675 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.103675 | | 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.053972 | | 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.053972 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.060871 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.060871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.195929 Printed all double excitations greater than 0.040149 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= 0.375640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116891 3.180761 2 0.450882 12.269133 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= 0.450882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115311 3.137759 2 0.446922 12.161378 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= 0.446922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115395 3.140055 2 0.447135 12.167165 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= 0.447135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115390 3.139932 2 0.447124 12.166852 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.645565125638285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0477 % Double Excitation Contribution (+/-): 0.0328 % / 99.9195 % ||T1||/||T2|| : 0.0218 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 | 6 | | 0.008507 | | 3 2 | 1 1 | 4 | | -0.008507 | | 6 7 | 1 1 | 12 | | -0.011551 | | 6 7 | 2 1 | 13 | | -0.005025 | | 7 6 | 1 1 | 10 | | 0.011551 | | 7 6 | 2 1 | 11 | | 0.005025 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.828644 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.550174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.004369 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1060 % Double Excitation Contribution (+/-): 0.0615 % / 99.8326 % ||T1||/||T2|| : 0.0326 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 | 6 | | -0.018311 | | 3 2 | 1 1 | 4 | | 0.018311 | | 6 7 | 1 1 | 12 | | -0.011834 | | 7 6 | 1 1 | 10 | | 0.011834 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.541201 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.820491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.006511 Printed all double excitations greater than 0.199894 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121986 3.319411 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121863 3.316071 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121866 3.316133 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.970823070790686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0487 % Double Excitation Contribution (+/-): 0.0325 % / 99.9188 % ||T1||/||T2|| : 0.0221 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 | 6 | | 0.008638 | | 3 2 | 1 1 | 4 | | -0.008638 | | 6 7 | 1 1 | 12 | | -0.011675 | | 6 7 | 2 1 | 13 | | -0.005001 | | 7 6 | 1 1 | 10 | | 0.011675 | | 7 6 | 2 1 | 11 | | 0.005001 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.825021 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.555567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.004415 Printed all double excitations greater than 0.199951 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.757971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4537696869 12.3477012942 2 0.5102593347 13.8848628040 3 0.5896732806 16.0458261957 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.638919038171963 @@ 5 2 -198.582429390385130 @@ 5 3 -198.503015444551409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9882 % Double Excitation Contribution : 15.0118 % ||T1||/||T2|| : 2.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.903182 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.098048 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.239745 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.239745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.184378 Printed all double excitations greater than 0.077490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0279 % Double Excitation Contribution : 99.9721 % ||T1||/||T2|| : 0.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.008715 | | 3 7 | 1 1 | 35 | | -0.008715 | | 6 2 | 1 1 | 19 | | 0.007005 | | 7 3 | 1 1 | 21 | | -0.007005 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695661 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.003341 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9197 % Double Excitation Contribution : 88.0803 % ||T1||/||T2|| : 0.3679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.117000 | | 5 1 | 1 3 | 13 | | -0.320223 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.637791 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.637791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.069050 Printed all double excitations greater than 0.187702 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457673 12.453908 2 0.520479 14.162941 3 0.598175 16.277165 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457490 12.448943 2 0.519988 14.149606 3 0.597766 16.266050 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.597766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457499 12.449170 2 0.520012 14.150253 3 0.597786 16.266588 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.494902584937734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6487 % Double Excitation Contribution : 14.3513 % ||T1||/||T2|| : 2.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.906266 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.099970 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.231856 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.231856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.185093 Printed all double excitations greater than 0.075766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0295 % Double Excitation Contribution : 99.9705 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.008991 | | 3 7 | 1 1 | 35 | | -0.008991 | | 6 2 | 1 1 | 19 | | 0.007204 | | 7 3 | 1 1 | 21 | | -0.007204 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695186 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.003434 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0911 % Double Excitation Contribution : 88.9089 % ||T1||/||T2|| : 0.3532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.119176 | | 5 1 | 1 3 | 13 | | -0.306523 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.640631 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.640631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.066607 Printed all double excitations greater than 0.188583 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459138 12.493790 2 0.524396 14.269540 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459048 12.491344 2 0.524154 14.262966 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459053 12.491470 2 0.524168 14.263332 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.568520917871297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9252 % Double Excitation Contribution : 14.0748 % ||T1||/||T2|| : 2.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.907550 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.100774 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.076250 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.228471 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.228471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.185392 Printed all double excitations greater than 0.075033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.009114 | | 3 7 | 1 1 | 35 | | -0.009114 | | 6 2 | 1 1 | 19 | | 0.007285 | | 7 3 | 1 1 | 21 | | -0.007285 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.694982 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.694982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.003474 Printed all double excitations greater than 0.199970 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460357 12.526956 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460333 12.526307 Converged root to diff. 0.000024 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.632355396805622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1284 % Double Excitation Contribution : 13.8716 % ||T1||/||T2|| : 2.4918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.908470 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.101397 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.076852 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.225919 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.225919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.185611 Printed all double excitations greater than 0.074489 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.922899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0771973354 2.1006463528 2 0.1205208636 3.2795395234 3 0.9140470720 24.8724860633 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.015491389740106 @@ 5 2 -198.972167861562127 @@ 5 3 -198.178641653072532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5196 % Double Excitation Contribution (+/-): 0.0837 % / 0.3966 % ||T1||/||T2|| : 14.3932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.993787 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014665 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.023100 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.023100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5354 % Double Excitation Contribution (+/-): 0.0333 % / 98.4313 % ||T1||/||T2|| : 0.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.121367 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.698355 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.698355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.024782 Printed all double excitations greater than 0.198459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5739 % Double Excitation Contribution (+/-): 0.0929 % / 7.3332 % ||T1||/||T2|| : 3.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.955678 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.253978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.192431 Printed all double excitations greater than 0.054502 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.914047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077207 2.100900 2 0.120731 3.285261 3 0.914083 24.873473 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.178605399458718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5206 % Double Excitation Contribution (+/-): 0.0837 % / 0.3956 % ||T1||/||T2|| : 14.4086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.993792 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014665 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.022990 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.022990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5222 % Double Excitation Contribution (+/-): 0.0333 % / 98.4445 % ||T1||/||T2|| : 0.1243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.120826 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.698402 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.698402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.024676 Printed all double excitations greater than 0.198472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5769 % Double Excitation Contribution (+/-): 0.0929 % / 7.3303 % ||T1||/||T2|| : 3.5315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.955693 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.253926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.192434 Printed all double excitations greater than 0.054491 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077939 2.120839 2 0.136753 3.721226 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077928 2.120533 2 0.136475 3.713679 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077928 2.120538 2 0.136480 3.713810 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.956208711577233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5709 % Double Excitation Contribution (+/-): 0.0835 % / 0.3456 % ||T1||/||T2|| : 15.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.994025 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014618 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.016870 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.016870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8848 % Double Excitation Contribution (+/-): 0.0322 % / 99.0830 % ||T1||/||T2|| : 0.0945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.090667 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.700668 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.700668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.018812 Printed all double excitations greater than 0.199113 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.077928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077968 2.121605 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.014721176258973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5709 % Double Excitation Contribution (+/-): 0.0835 % / 0.3456 % ||T1||/||T2|| : 15.2338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.994025 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014618 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.016870 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.016870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013100 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.070661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0772959998 2.1033311480 2 0.4865580165 13.2399171261 3 0.9583371052 26.0776791735 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.015392725330258 @@ 6 2 -198.606130708660402 @@ 6 3 -198.134351619867175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3017 % Double Excitation Contribution : 34.6983 % ||T1||/||T2|| : 1.3719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.806216 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.575289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.161619 Printed all double excitations greater than 0.117811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3398 % Double Excitation Contribution : 68.6602 % ||T1||/||T2|| : 0.6756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.549553 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.803337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.111964 Printed all double excitations greater than 0.165723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4527 % Double Excitation Contribution : 99.5473 % ||T1||/||T2|| : 0.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.044270 | | 1 6 | 2 1 | 19 | | -0.025931 | | 1 6 | 3 1 | 20 | | -0.017108 | | 5 2 | 1 1 | 7 | | -0.027514 | | 5 2 | 3 1 | 9 | | -0.022990 | | 5 2 | 5 1 | 11 | | -0.015935 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.691871 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.708966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.013457 Printed all double excitations greater than 0.199547 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.958337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078233 2.128817 2 0.490054 13.335057 3 0.960960 26.149042 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.960960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078211 2.128230 2 0.489974 13.332871 3 0.960900 26.147421 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.131788664373204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7045 % Double Excitation Contribution : 34.2955 % ||T1||/||T2|| : 1.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.808709 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.571804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.162117 Printed all double excitations greater than 0.117125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1196 % Double Excitation Contribution : 68.8804 % ||T1||/||T2|| : 0.6722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.547420 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.804375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.111570 Printed all double excitations greater than 0.165988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4574 % Double Excitation Contribution : 99.5426 % ||T1||/||T2|| : 0.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.044495 | | 1 6 | 2 1 | 19 | | -0.026048 | | 1 6 | 3 1 | 20 | | -0.017154 | | 5 2 | 1 1 | 7 | | -0.027794 | | 5 2 | 3 1 | 9 | | -0.023025 | | 5 2 | 5 1 | 11 | | -0.015978 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.692029 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.708748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.013526 Printed all double excitations greater than 0.199542 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081638 2.221493 2 0.502240 13.666659 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081556 2.219262 2 0.501965 13.659160 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081558 2.219312 2 0.501971 13.659335 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.590717385176447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.0864 % Double Excitation Contribution : 32.9136 % ||T1||/||T2|| : 1.4277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.817200 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.559672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.163813 Printed all double excitations greater than 0.114741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3273 % Double Excitation Contribution : 69.6727 % ||T1||/||T2|| : 0.6598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.539703 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.808204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.110140 Printed all double excitations greater than 0.166940 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084092 2.288257 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.084092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084078 2.287876 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.008610841407972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0509 % Double Excitation Contribution : 31.9491 % ||T1||/||T2|| : 1.4594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.823073 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.551047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.164986 Printed all double excitations greater than 0.113047 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.087505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0740180366 2.0141332320 2 0.3890640916 10.5869724798 3 0.9721872243 26.4545600845 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.018670688528289 @@ 6 2 -198.703624633477631 @@ 6 3 -198.120501500809667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7750 % Double Excitation Contribution (+/-): 0.0769 % / 9.1481 % ||T1||/||T2|| : 3.1369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.949807 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.294556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.190552 Printed all double excitations greater than 0.060745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.0476 % Double Excitation Contribution (+/-): 0.7887 % / 42.1637 % ||T1||/||T2|| : 1.1525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.735617 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.630821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.151060 Printed all double excitations greater than 0.131076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6171 % Double Excitation Contribution (+/-): 0.3881 % / 97.9949 % ||T1||/||T2|| : 0.1282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.091400 | | 1 6 | 2 1 | 19 | | -0.049531 | | 1 6 | 3 1 | 20 | | -0.032685 | | 5 2 | 1 1 | 7 | | -0.025923 | | 5 2 | 3 1 | 9 | | -0.046497 | | 5 2 | 5 1 | 11 | | -0.033500 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.670783 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.718242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.025433 Printed all double excitations greater than 0.198376 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.972187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074780 2.034867 2 0.393071 10.695995 3 0.974926 26.529094 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.974926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074768 2.034531 2 0.392982 10.693579 3 0.974865 26.527413 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.117824195845714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9611 % Double Excitation Contribution (+/-): 0.0770 % / 8.9619 % ||T1||/||T2|| : 3.1723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.950784 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.291413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.190747 Printed all double excitations greater than 0.060129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.7371 % Double Excitation Contribution (+/-): 0.7953 % / 42.4676 % ||T1||/||T2|| : 1.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.733152 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.632898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.150648 Printed all double excitations greater than 0.131549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6338 % Double Excitation Contribution (+/-): 0.3881 % / 97.9782 % ||T1||/||T2|| : 0.1289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.091894 | | 1 6 | 2 1 | 19 | | -0.049914 | | 1 6 | 3 1 | 20 | | -0.032790 | | 5 2 | 1 1 | 7 | | -0.026305 | | 5 2 | 3 1 | 9 | | -0.046570 | | 5 2 | 5 1 | 11 | | -0.033569 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.671281 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.717632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.025564 Printed all double excitations greater than 0.198360 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078042 2.123626 2 0.409325 11.138293 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077962 2.121447 2 0.408938 11.127783 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077963 2.121485 2 0.408947 11.128025 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.683741300714559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6673 % Double Excitation Contribution (+/-): 0.0773 % / 8.2554 % ||T1||/||T2|| : 3.3168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.954478 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.279158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.191486 Printed all double excitations greater than 0.057733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4248 % Double Excitation Contribution (+/-): 0.8210 % / 43.7542 % ||T1||/||T2|| : 1.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.722715 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.641708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.148896 Printed all double excitations greater than 0.133529 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.077963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079505 2.163444 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079505 2.163443 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.013183652467518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9647 % Double Excitation Contribution (+/-): 0.0775 % / 7.9577 % ||T1||/||T2|| : 3.3831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.956028 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.273831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.191796 Printed all double excitations greater than 0.056693 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.070661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0772959998 2.1033311480 2 0.4865580165 13.2399171261 3 0.9583371052 26.0776791735 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.015392725330258 @@ 7 2 -198.606130708660402 @@ 7 3 -198.134351619867175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3017 % Double Excitation Contribution : 34.6983 % ||T1||/||T2|| : 1.3719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.806216 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.575289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.161619 Printed all double excitations greater than 0.117811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3398 % Double Excitation Contribution : 68.6602 % ||T1||/||T2|| : 0.6756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.549553 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.803337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.111964 Printed all double excitations greater than 0.165723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4527 % Double Excitation Contribution : 99.5473 % ||T1||/||T2|| : 0.0674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.044270 | | 1 7 | 2 1 | 20 | | -0.025931 | | 1 7 | 3 1 | 21 | | -0.017108 | | 5 3 | 1 1 | 8 | | -0.027514 | | 5 3 | 3 1 | 10 | | -0.022990 | | 5 3 | 5 1 | 12 | | -0.015935 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.691871 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.708966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.013457 Printed all double excitations greater than 0.199547 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.958337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078233 2.128817 2 0.490054 13.335057 3 0.960960 26.149042 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.960960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078211 2.128230 2 0.489974 13.332871 3 0.960900 26.147421 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.131788664373204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.7045 % Double Excitation Contribution : 34.2955 % ||T1||/||T2|| : 1.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.808709 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.571804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.162117 Printed all double excitations greater than 0.117125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1196 % Double Excitation Contribution : 68.8804 % ||T1||/||T2|| : 0.6722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.547420 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.804375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.111570 Printed all double excitations greater than 0.165988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4574 % Double Excitation Contribution : 99.5426 % ||T1||/||T2|| : 0.0678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.044495 | | 1 7 | 2 1 | 20 | | -0.026048 | | 1 7 | 3 1 | 21 | | -0.017154 | | 5 3 | 1 1 | 8 | | -0.027794 | | 5 3 | 3 1 | 10 | | -0.023025 | | 5 3 | 5 1 | 12 | | -0.015978 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.692029 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.708748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.013526 Printed all double excitations greater than 0.199542 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081638 2.221493 2 0.502240 13.666659 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081556 2.219262 2 0.501965 13.659160 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081558 2.219312 2 0.501971 13.659335 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.590717385176447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.0864 % Double Excitation Contribution : 32.9136 % ||T1||/||T2|| : 1.4277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.817200 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.559672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.163813 Printed all double excitations greater than 0.114741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3273 % Double Excitation Contribution : 69.6727 % ||T1||/||T2|| : 0.6598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.539703 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.808204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.110140 Printed all double excitations greater than 0.166940 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084092 2.288257 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.084092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084078 2.287876 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.008610841407972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.0509 % Double Excitation Contribution : 31.9491 % ||T1||/||T2|| : 1.4594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.823073 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.551047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.164986 Printed all double excitations greater than 0.113047 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.087505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0740180366 2.0141332320 2 0.3890640916 10.5869724798 3 0.9721872243 26.4545600845 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.018670688528289 @@ 7 2 -198.703624633477631 @@ 7 3 -198.120501500809667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7750 % Double Excitation Contribution (+/-): 0.0769 % / 9.1481 % ||T1||/||T2|| : 3.1369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.949807 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.294556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.190552 Printed all double excitations greater than 0.060745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.0476 % Double Excitation Contribution (+/-): 0.7887 % / 42.1637 % ||T1||/||T2|| : 1.1525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.735617 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.630821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.151060 Printed all double excitations greater than 0.131076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6171 % Double Excitation Contribution (+/-): 0.3881 % / 97.9949 % ||T1||/||T2|| : 0.1282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.091400 | | 1 7 | 2 1 | 20 | | -0.049531 | | 1 7 | 3 1 | 21 | | -0.032685 | | 5 3 | 1 1 | 8 | | -0.025923 | | 5 3 | 3 1 | 10 | | -0.046497 | | 5 3 | 5 1 | 12 | | -0.033500 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.670783 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.718242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.025433 Printed all double excitations greater than 0.198376 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.972187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074780 2.034867 2 0.393071 10.695995 3 0.974926 26.529094 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.974926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074768 2.034531 2 0.392982 10.693579 3 0.974865 26.527413 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.117824195845714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9611 % Double Excitation Contribution (+/-): 0.0770 % / 8.9619 % ||T1||/||T2|| : 3.1723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.950784 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.291413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.190747 Printed all double excitations greater than 0.060129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.7371 % Double Excitation Contribution (+/-): 0.7953 % / 42.4676 % ||T1||/||T2|| : 1.1452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.733152 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.632898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.150648 Printed all double excitations greater than 0.131549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6338 % Double Excitation Contribution (+/-): 0.3881 % / 97.9782 % ||T1||/||T2|| : 0.1289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.091894 | | 1 7 | 2 1 | 20 | | -0.049914 | | 1 7 | 3 1 | 21 | | -0.032790 | | 5 3 | 1 1 | 8 | | -0.026305 | | 5 3 | 3 1 | 10 | | -0.046570 | | 5 3 | 5 1 | 12 | | -0.033569 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.671281 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.717632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.025564 Printed all double excitations greater than 0.198360 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.078042 2.123626 2 0.409325 11.138293 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.409325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077962 2.121447 2 0.408938 11.127783 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077963 2.121485 2 0.408947 11.128025 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.683741300714559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6673 % Double Excitation Contribution (+/-): 0.0773 % / 8.2554 % ||T1||/||T2|| : 3.3168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.954478 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.279158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.191486 Printed all double excitations greater than 0.057733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4248 % Double Excitation Contribution (+/-): 0.8210 % / 43.7542 % ||T1||/||T2|| : 1.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.722715 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.641708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.148896 Printed all double excitations greater than 0.133529 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.077963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079505 2.163444 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.079505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079505 2.163443 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.013183652467518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9647 % Double Excitation Contribution (+/-): 0.0775 % / 7.9577 % ||T1||/||T2|| : 3.3831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.956028 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.273831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.191796 Printed all double excitations greater than 0.056693 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.409784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1043532554 2.8395965261 2 0.4562585300 12.4154261591 3 1.4044816610 38.2178900923 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.988335469719317 @@ 8 2 -198.636430195106925 @@ 8 3 -197.688207064149140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0116 % Double Excitation Contribution : 99.9884 % ||T1||/||T2|| : 0.0108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.005546 | | 3 6 | 1 1 | 10 | | 0.005546 | | 6 3 | 1 1 | 6 | | 0.004420 | | 7 2 | 1 1 | 4 | | -0.004420 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703898 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.002158 Printed all double excitations greater than 0.199988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0201 % Double Excitation Contribution : 99.9799 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.007147 | | 3 6 | 1 1 | 10 | | 0.007147 | | 6 3 | 1 1 | 6 | | 0.005971 | | 7 2 | 1 1 | 4 | | 0.005971 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.698119 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.698119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.002838 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2715 % Double Excitation Contribution : 6.7285 % ||T1||/||T2|| : 3.7232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.667401 | | 3 6 | 1 1 | 10 | | 0.667398 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.135013 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.135014 | | 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | 0.068444 | | 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | -0.068444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193154 Printed all double excitations greater than 0.051879 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.404482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104516 2.844018 2 0.456827 12.430897 3 1.404490 38.218116 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.688198776538172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0116 % Double Excitation Contribution : 99.9884 % ||T1||/||T2|| : 0.0108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.005549 | | 3 6 | 1 1 | 10 | | 0.005549 | | 6 3 | 1 1 | 6 | | 0.004421 | | 7 2 | 1 1 | 4 | | -0.004421 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703898 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.002158 Printed all double excitations greater than 0.199988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0202 % Double Excitation Contribution : 99.9798 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.007152 | | 3 6 | 1 1 | 10 | | 0.007152 | | 6 3 | 1 1 | 6 | | 0.005981 | | 7 2 | 1 1 | 4 | | 0.005981 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.698096 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.698096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.002840 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2758 % Double Excitation Contribution : 6.7242 % ||T1||/||T2|| : 3.7245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.667424 | | 3 6 | 1 1 | 10 | | 0.667421 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.134958 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.134958 | | 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | 0.068441 | | 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | -0.068441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193159 Printed all double excitations greater than 0.051862 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127710 3.475177 2 0.527807 14.362346 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126291 3.436542 2 0.523966 14.257845 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.523966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126368 3.438661 2 0.524178 14.263617 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126364 3.438544 2 0.524167 14.263296 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.568522219742931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0128 % Double Excitation Contribution : 99.9872 % ||T1||/||T2|| : 0.0113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.005907 | | 3 6 | 1 1 | 10 | | 0.005907 | | 6 3 | 1 1 | 6 | | 0.004597 | | 7 2 | 1 1 | 4 | | -0.004597 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703888 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.002260 Printed all double excitations greater than 0.199987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.009113 | | 3 6 | 1 1 | 10 | | 0.009113 | | 6 3 | 1 1 | 6 | | 0.007282 | | 7 2 | 1 1 | 4 | | 0.007282 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.694983 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.694983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.003473 Printed all double excitations greater than 0.199970 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133826 3.641589 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133696 3.638053 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133698 3.638115 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.958990454240819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0131 % Double Excitation Contribution : 99.9869 % ||T1||/||T2|| : 0.0115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.006008 | | 3 6 | 1 1 | 10 | | 0.006008 | | 6 3 | 1 1 | 6 | | 0.004656 | | 7 2 | 1 1 | 4 | | -0.004656 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703887 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.002291 Printed all double excitations greater than 0.199987 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.363859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1074084791 2.9227333927 2 0.3625053613 9.8642726647 3 1.3571431002 36.9297423275 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.985280245995654 @@ 8 2 -198.730183363806049 @@ 8 3 -197.735545624909975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0467 % Double Excitation Contribution (+/-): 0.0333 % / 99.9200 % ||T1||/||T2|| : 0.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.011087 | | 3 6 | 1 1 | 10 | | 0.011087 | | 6 3 | 1 1 | 6 | | -0.008839 | | 7 2 | 1 1 | 4 | | -0.008839 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703660 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.004320 Printed all double excitations greater than 0.199953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0673 % Double Excitation Contribution (+/-): 0.0615 % / 99.8712 % ||T1||/||T2|| : 0.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.012842 | | 2 7 | 2 1 | 13 | | -0.005306 | | 3 6 | 1 1 | 10 | | 0.012842 | | 3 6 | 2 1 | 11 | | 0.005306 | | 6 3 | 1 1 | 6 | | -0.010919 | | 7 2 | 1 1 | 4 | | 0.010919 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.697996 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.697996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.005188 Printed all double excitations greater than 0.199933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6185 % Double Excitation Contribution (+/-): 0.3021 % / 2.0794 % ||T1||/||T2|| : 6.4024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.664035 | | 3 6 | 1 1 | 10 | | 0.664101 | | 6 3 | 1 1 | 6 | | 0.216747 | | 7 2 | 1 1 | 4 | | 0.216760 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.057839 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.057830 | | 1 3 6 1 | 1 1 1 3 | 18 5 | (-) 578 | -0.038639 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.059648 | | 3 2 5 1 | 2 1 2 3 | 17 5 | (-) 1106 | -0.038641 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.059645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030864 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.357143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107608 2.928171 2 0.363237 9.884187 3 1.357152 36.929982 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.735536814296069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0467 % Double Excitation Contribution (+/-): 0.0333 % / 99.9200 % ||T1||/||T2|| : 0.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.011094 | | 3 6 | 1 1 | 10 | | 0.011094 | | 6 3 | 1 1 | 6 | | -0.008842 | | 7 2 | 1 1 | 4 | | -0.008842 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703660 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.004322 Printed all double excitations greater than 0.199953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0676 % Double Excitation Contribution (+/-): 0.0615 % / 99.8709 % ||T1||/||T2|| : 0.0260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.012876 | | 2 7 | 2 1 | 13 | | -0.005308 | | 3 6 | 1 1 | 10 | | 0.012876 | | 3 6 | 2 1 | 11 | | 0.005308 | | 6 3 | 1 1 | 6 | | -0.010947 | | 7 2 | 1 1 | 4 | | 0.010947 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.697964 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.697964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.005200 Printed all double excitations greater than 0.199932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6199 % Double Excitation Contribution (+/-): 0.3018 % / 2.0783 % ||T1||/||T2|| : 6.4043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.664055 | | 3 6 | 1 1 | 10 | | 0.664119 | | 6 3 | 1 1 | 6 | | 0.216703 | | 7 2 | 1 1 | 4 | | 0.216717 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.057807 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.057799 | | 1 3 6 1 | 1 1 1 3 | 18 5 | (-) 578 | -0.038636 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.059643 | | 3 2 5 1 | 2 1 2 3 | 17 5 | (-) 1106 | -0.038638 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.059640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.197606 Printed all double excitations greater than 0.030855 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131109 3.567654 2 0.438027 11.919332 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129669 3.528481 2 0.434003 11.809832 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129748 3.530615 2 0.434224 11.815844 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129743 3.530498 2 0.434212 11.815512 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.658476627546293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0510 % Double Excitation Contribution (+/-): 0.0320 % / 99.9169 % ||T1||/||T2|| : 0.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.011783 | | 3 6 | 1 1 | 10 | | 0.011783 | | 6 3 | 1 1 | 6 | | -0.009185 | | 7 2 | 1 1 | 4 | | -0.009185 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703645 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.004518 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1035 % Double Excitation Contribution (+/-): 0.0624 % / 99.8341 % ||T1||/||T2|| : 0.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.016722 | | 3 6 | 1 1 | 10 | | 0.016722 | | 6 3 | 1 1 | 6 | | -0.013505 | | 7 2 | 1 1 | 4 | | 0.013505 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.694661 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.694661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.006435 Printed all double excitations greater than 0.199896 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.129743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135344 3.682888 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135246 3.680241 Converged root to diff. 0.000097 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.957442344616084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0521 % Double Excitation Contribution (+/-): 0.0318 % / 99.9161 % ||T1||/||T2|| : 0.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.011932 | | 3 6 | 1 1 | 10 | | 0.011932 | | 6 3 | 1 1 | 6 | | -0.009278 | | 7 2 | 1 1 | 4 | | -0.009278 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703642 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.004565 Printed all double excitations greater than 0.199948 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6170530240 Total MP2 energy: -199.0617330035 Total CC2 energy: -199.0733354631 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8970411 | 24.40973 | 196877.765 | 75.30 | | ^1Ag | 2 | 1.1077555 | 30.14356 | 243124.218 | 44.44 | | ^1Ag | 3 | 1.2472807 | 33.94023 | 273746.469 | 0.26 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8441704 | 22.97104 | 185273.984 | 98.51 | | ^3Ag | 2 | 1.3266915 | 36.10111 | 291175.122 | 98.59 | | ^3Ag | 3 | 1.3873451 | 37.75158 | 304487.045 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0791350 | 2.15337 | 17368.125 | 92.69 | | ^1B3u | 2 | 1.2406641 | 33.76019 | 272294.295 | 17.97 | | ^1B3u | 3 | 1.4709339 | 40.02615 | 322832.681 | 88.60 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0427795 | 1.16409 | 9389.010 | 98.28 | | ^3B3u | 2 | 1.2160010 | 33.08907 | 266881.378 | 46.35 | | ^3B3u | 3 | 1.4437343 | 39.28601 | 316863.051 | 96.69 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0791350 | 2.15337 | 17368.125 | 92.69 | | ^1B2u | 2 | 1.2406641 | 33.76019 | 272294.295 | 17.97 | | ^1B2u | 3 | 1.4709339 | 40.02615 | 322832.681 | 88.60 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0427795 | 1.16409 | 9389.010 | 98.28 | | ^3B2u | 2 | 1.2160010 | 33.08907 | 266881.378 | 46.35 | | ^3B2u | 3 | 1.4437343 | 39.28601 | 316863.051 | 96.69 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2472807 | 33.94023 | 273746.464 | 0.13 | | ^1B1g | 2 | 1.3617794 | 37.05590 | 298876.030 | 3.27 | | ^1B1g | 3 | 1.4164725 | 38.54418 | 310879.768 | 90.60 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2472728 | 33.94002 | 273744.727 | 0.53 | | ^3B1g | 2 | 1.3615409 | 37.04941 | 298823.682 | 14.11 | | ^3B1g | 3 | 1.3873447 | 37.75157 | 304486.971 | 97.10 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4868467 | 13.24777 | 106850.508 | 97.02 | | ^1B1u | 2 | 1.0034853 | 27.30622 | 220239.556 | 84.98 | | ^1B1u | 3 | 1.3046718 | 35.50192 | 286342.351 | 1.35 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0747359 | 2.03367 | 16402.626 | 99.63 | | ^3B1u | 2 | 0.9391589 | 25.55581 | 206121.551 | 98.44 | | ^3B1u | 3 | 1.2836064 | 34.92871 | 281719.028 | 96.38 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1295598 | 3.52550 | 28435.095 | 91.33 | | ^1B2g | 2 | 1.1905951 | 32.39774 | 261305.427 | 18.83 | | ^1B2g | 3 | 1.5147300 | 41.21790 | 332444.795 | 84.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1022741 | 2.78302 | 22446.575 | 98.08 | | ^3B2g | 2 | 1.1627607 | 31.64033 | 255196.479 | 46.08 | | ^3B2g | 3 | 1.4940996 | 40.65652 | 327916.959 | 97.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1295598 | 3.52550 | 28435.095 | 91.33 | | ^1B3g | 2 | 1.1905951 | 32.39774 | 261305.427 | 18.83 | | ^1B3g | 3 | 1.5147300 | 41.21790 | 332444.795 | 84.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1022741 | 2.78302 | 22446.575 | 98.08 | | ^3B3g | 2 | 1.1627607 | 31.64033 | 255196.479 | 46.08 | | ^3B3g | 3 | 1.4940996 | 40.65652 | 327916.959 | 97.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3045509 | 35.49864 | 286315.819 | 1.66 | | ^1Au | 2 | 1.3046718 | 35.50193 | 286342.362 | 1.35 | | ^1Au | 3 | 1.3695337 | 37.26691 | 300577.904 | 90.62 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3039090 | 35.48117 | 286174.953 | 16.17 | | ^3Au | 2 | 1.3045367 | 35.49825 | 286312.713 | 6.34 | | ^3Au | 3 | 1.3397536 | 36.45655 | 294041.922 | 96.07 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1762943548 2 ^1Ag -197.9655800086 3 ^1Ag -197.8260547639 1 ^3Ag -198.2291650686 2 ^3Ag -197.7466439773 3 ^3Ag -197.6859903948 1 ^1B3u -198.9942004610 2 ^1B3u -197.8326713563 3 ^1B3u -197.6024015256 1 ^3B3u -199.0305559833 2 ^3B3u -197.8573344215 3 ^3B3u -197.6296011593 1 ^1B2u -198.9942004610 2 ^1B2u -197.8326713563 3 ^1B2u -197.6024015256 1 ^3B2u -199.0305559833 2 ^3B2u -197.8573344215 3 ^3B2u -197.6296011593 1 ^1B1g -197.8260547881 2 ^1B1g -197.7115560582 3 ^1B1g -197.6568630043 1 ^3B1g -197.8260627008 2 ^3B1g -197.7117945723 3 ^3B1g -197.6859907312 1 ^1B1u -198.5864887201 2 ^1B1u -198.0698502001 3 ^1B1u -197.7686637010 1 ^3B1u -198.9985996008 2 ^3B1u -198.1341765639 3 ^3B1u -197.7897291107 1 ^1B2g -198.9437756378 2 ^1B2g -197.8827403252 3 ^1B2g -197.5586055122 1 ^3B2g -198.9710613393 2 ^3B2g -197.9105747395 3 ^3B2g -197.5792358499 1 ^1B3g -198.9437756378 2 ^1B3g -197.8827403252 3 ^1B3g -197.5586055122 1 ^3B3g -198.9710613393 2 ^3B3g -197.9105747395 3 ^3B3g -197.5792358499 1 ^1Au -197.7687845896 2 ^1Au -197.7686636521 3 ^1Au -197.7038017507 1 ^3Au -197.7694264236 2 ^3Au -197.7687987452 3 ^3Au -197.7335818761 Total SCF energy: -198.6170530240 Total RSTAR energy: -199.0733354631 Total CCSD energy: -199.0739708040 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2177296 | 5.92472 | 47786.118 | 0.03 | | ^1Ag | 2 | 0.2200249 | 5.98718 | 48289.878 | 0.05 | | ^1Ag | 3 | 0.6196856 | 16.86250 | 136005.257 | 11.67 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8352601 | 22.72858 | 183318.398 | 97.17 | | ^3Ag | 2 | 1.3232907 | 36.00857 | 290428.743 | 92.40 | | ^3Ag | 3 | 1.3489804 | 36.70762 | 296066.968 | 41.93 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0647222 | 1.76118 | 14204.887 | 83.96 | | ^1B3u | 2 | 0.6239330 | 16.97808 | 136937.459 | 15.75 | | ^1B3u | 3 | 1.0854620 | 29.53692 | 238231.363 | 0.60 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0377263 | 1.02658 | 8279.961 | 96.73 | | ^3B3u | 2 | 0.5465590 | 14.87263 | 119955.823 | 32.43 | | ^3B3u | 3 | 1.0576097 | 28.77902 | 232118.487 | 1.80 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0647222 | 1.76118 | 14204.887 | 83.96 | | ^1B2u | 2 | 0.6239330 | 16.97808 | 136937.459 | 15.75 | | ^1B2u | 3 | 1.0854620 | 29.53692 | 238231.363 | 0.60 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0377263 | 1.02658 | 8279.961 | 96.73 | | ^3B2u | 2 | 0.5465590 | 14.87263 | 119955.823 | 32.43 | | ^3B2u | 3 | 1.0576097 | 28.77902 | 232118.487 | 1.80 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2177300 | 5.92473 | 47786.202 | 0.02 | | ^1B1g | 2 | 0.7212391 | 19.62591 | 158293.676 | 0.07 | | ^1B1g | 3 | 1.4568724 | 39.64352 | 319746.533 | 94.65 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2145771 | 5.83894 | 47094.221 | 0.06 | | ^3B1g | 2 | 0.6345740 | 17.26764 | 139272.901 | 0.26 | | ^3B1g | 3 | 1.4037095 | 38.19688 | 308078.632 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4925277 | 13.40236 | 108097.324 | 92.19 | | ^1B1u | 2 | 0.7131486 | 19.40576 | 156518.016 | 0.07 | | ^1B1u | 3 | 0.7579711 | 20.62544 | 166355.417 | 5.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0655282 | 1.78311 | 14381.786 | 99.62 | | ^3B1u | 2 | 0.2260417 | 6.15091 | 49610.410 | 0.19 | | ^3B1u | 3 | 0.9228991 | 25.11336 | 202552.932 | 95.81 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0984611 | 2.67926 | 21609.723 | 77.32 | | ^1B2g | 2 | 0.5872785 | 15.98066 | 128892.742 | 22.97 | | ^1B2g | 3 | 1.0706613 | 29.13418 | 234983.003 | 0.61 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0872178 | 2.37332 | 19142.087 | 95.09 | | ^3B2g | 2 | 0.5010403 | 13.63400 | 109965.634 | 44.61 | | ^3B2g | 3 | 1.0875053 | 29.59253 | 238679.828 | 2.36 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0984611 | 2.67926 | 21609.723 | 77.32 | | ^1B3g | 2 | 0.5872785 | 15.98066 | 128892.742 | 22.97 | | ^1B3g | 3 | 1.0706613 | 29.13418 | 234983.003 | 0.61 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0872178 | 2.37332 | 19142.087 | 95.09 | | ^3B3g | 2 | 0.5010403 | 13.63400 | 109965.634 | 44.61 | | ^3B3g | 3 | 1.0875053 | 29.59253 | 238679.828 | 2.36 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2235163 | 6.08219 | 49056.150 | 0.02 | | ^1Au | 2 | 0.7131486 | 19.40576 | 156518.016 | 0.07 | | ^1Au | 3 | 1.4097840 | 38.36217 | 309411.817 | 95.55 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2250131 | 6.12292 | 49384.669 | 0.07 | | ^3Au | 2 | 0.6244480 | 16.99209 | 137050.494 | 0.26 | | ^3Au | 3 | 1.3638587 | 37.11248 | 299332.372 | 98.52 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8562412258 2 ^1Ag -198.8539459306 3 ^1Ag -198.4542852528 1 ^3Ag -198.2387107154 2 ^3Ag -197.7506800700 3 ^3Ag -197.7249904295 1 ^1B3u -199.0092485754 2 ^1B3u -198.4500378274 3 ^1B3u -197.9885088360 1 ^3B3u -199.0362445273 2 ^3B3u -198.5274118517 3 ^3B3u -198.0163611512 1 ^1B2u -199.0092485754 2 ^1B2u -198.4500378274 3 ^1B2u -197.9885088360 1 ^3B2u -199.0362445273 2 ^3B2u -198.5274118517 3 ^3B2u -198.0163611512 1 ^1B1g -198.8562408454 2 ^1B1g -198.3527317426 3 ^1B1g -197.6170983893 1 ^3B1g -198.8593937429 2 ^3B1g -198.4393967697 3 ^3B1g -197.6702612581 1 ^1B1u -198.5814431516 2 ^1B1u -198.3608222457 3 ^1B1u -198.3159997471 1 ^3B1u -199.0084425634 2 ^3B1u -198.8479291399 3 ^3B1u -198.1510717322 1 ^1B2g -198.9755096611 2 ^1B2g -198.4866922557 3 ^1B2g -198.0033094548 1 ^3B2g -198.9867530371 2 ^3B2g -198.5729305028 3 ^3B2g -197.9864654808 1 ^1B3g -198.9755096611 2 ^1B3g -198.4866922557 3 ^1B3g -198.0033094548 1 ^3B3g -198.9867530371 2 ^3B3g -198.5729305028 3 ^3B3g -197.9864654808 1 ^1Au -198.8504545359 2 ^1Au -198.3608222457 3 ^1Au -197.6641868213 1 ^3Au -198.8489576937 2 ^3Au -198.4495228009 3 ^3Au -197.7101121537 Total SCF energy: -198.6170530240 Total RSTAR energy: -199.0739708040 Total CC3 energy: -199.0926887251 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1265925 | 3.44476 | 27783.842 | 0.02 | | ^1Ag | 2 | 0.1299240 | 3.53541 | 28515.011 | 0.04 | | ^1Ag | 3 | 0.5282347 | 14.37400 | 115934.107 | 6.95 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8353010 | 22.72970 | 183327.369 | 96.11 | | ^3Ag | 2 | 1.2371270 | 33.66394 | 271517.989 | 33.93 | | ^3Ag | 3 | 1.3192995 | 35.89997 | 289552.767 | 96.72 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0589917 | 1.60525 | 12947.176 | 78.12 | | ^1B3u | 2 | 0.5310864 | 14.45160 | 116559.991 | 20.15 | | ^1B3u | 3 | 0.9725066 | 26.46325 | 213440.533 | 0.47 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0374882 | 1.02011 | 8227.706 | 95.32 | | ^3B3u | 2 | 0.4483695 | 12.20076 | 98405.738 | 39.15 | | ^3B3u | 3 | 0.9431207 | 25.66362 | 206991.077 | 1.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0589917 | 1.60525 | 12947.176 | 78.12 | | ^1B2u | 2 | 0.5310864 | 14.45160 | 116559.991 | 20.15 | | ^1B2u | 3 | 0.9725066 | 26.46325 | 213440.533 | 0.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0374882 | 1.02011 | 8227.706 | 95.32 | | ^3B2u | 2 | 0.4483695 | 12.20076 | 98405.738 | 39.15 | | ^3B2u | 3 | 0.9431207 | 25.66362 | 206991.077 | 1.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1265904 | 3.44470 | 27783.378 | 0.01 | | ^1B1g | 2 | 0.5337233 | 14.52335 | 117138.714 | 0.03 | | ^1B1g | 3 | 1.4484248 | 39.41364 | 317892.504 | 89.95 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1218657 | 3.31613 | 26746.419 | 0.05 | | ^3B1g | 2 | 0.4471236 | 12.16685 | 98132.286 | 0.11 | | ^3B1g | 3 | 1.3928168 | 37.90047 | 305687.942 | 95.97 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4603333 | 12.52631 | 101031.487 | 86.13 | | ^1B1u | 2 | 0.5241678 | 14.26333 | 115041.535 | 0.03 | | ^1B1u | 3 | 0.5977861 | 16.26659 | 131198.892 | 11.09 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0779675 | 2.12160 | 17111.899 | 99.57 | | ^3B1u | 2 | 0.1364800 | 3.71381 | 29953.900 | 0.88 | | ^3B1u | 3 | 0.9140833 | 24.87347 | 200618.099 | 92.58 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0840779 | 2.28788 | 18452.962 | 68.05 | | ^1B2g | 2 | 0.5019713 | 13.65933 | 110169.974 | 30.33 | | ^1B2g | 3 | 0.9609001 | 26.14742 | 210893.185 | 0.46 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0795051 | 2.16344 | 17449.346 | 91.96 | | ^3B2g | 2 | 0.4089474 | 11.12803 | 89753.584 | 55.42 | | ^3B2g | 3 | 0.9748645 | 26.52741 | 213958.031 | 1.63 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0840779 | 2.28788 | 18452.962 | 68.05 | | ^1B3g | 2 | 0.5019713 | 13.65933 | 110169.974 | 30.33 | | ^1B3g | 3 | 0.9609001 | 26.14742 | 210893.185 | 0.46 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0795051 | 2.16344 | 17449.346 | 91.96 | | ^3B3g | 2 | 0.4089474 | 11.12803 | 89753.584 | 55.42 | | ^3B3g | 3 | 0.9748645 | 26.52741 | 213958.031 | 1.63 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1336983 | 3.63812 | 29343.378 | 0.01 | | ^1Au | 2 | 0.5241665 | 14.26330 | 115041.249 | 0.03 | | ^1Au | 3 | 1.4044899 | 38.21812 | 308249.911 | 93.28 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1352464 | 3.68024 | 29683.149 | 0.05 | | ^3Au | 2 | 0.4342121 | 11.81551 | 95298.539 | 0.10 | | ^3Au | 3 | 1.3571519 | 36.92998 | 297860.413 | 97.62 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9660962250 2 ^1Ag -198.9627647731 3 ^1Ag -198.5644540617 1 ^3Ag -198.2573877641 2 ^3Ag -197.8555617273 3 ^3Ag -197.7733892345 1 ^1B3u -199.0336970512 2 ^1B3u -198.5616023238 3 ^1B3u -198.1201820925 1 ^3B3u -199.0552005372 2 ^3B3u -198.6443191873 3 ^3B3u -198.1495679763 1 ^1B2u -199.0336970512 2 ^1B2u -198.5616023238 3 ^1B2u -198.1201820925 1 ^3B2u -199.0552005372 2 ^3B2u -198.6443191873 3 ^3B2u -198.1495679763 1 ^1B1g -198.9660983410 2 ^1B1g -198.5589654680 3 ^1B1g -197.6442638888 1 ^3B1g -198.9708230708 2 ^3B1g -198.6455651256 3 ^3B1g -197.6998719673 1 ^1B1u -198.6323553968 2 ^1B1u -198.5685209179 3 ^1B1u -198.4949025849 1 ^3B1u -199.0147211763 2 ^3B1u -198.9562087116 3 ^3B1u -198.1786053995 1 ^1B2g -199.0086108414 2 ^1B2g -198.5907173852 3 ^1B2g -198.1317886644 1 ^3B2g -199.0131836525 2 ^3B2g -198.6837413007 3 ^3B2g -198.1178241958 1 ^1B3g -199.0086108414 2 ^1B3g -198.5907173852 3 ^1B3g -198.1317886644 1 ^3B3g -199.0131836525 2 ^3B3g -198.6837413007 3 ^3B3g -198.1178241958 1 ^1Au -198.9589904542 2 ^1Au -198.5685222197 3 ^1Au -197.6881987765 1 ^3Au -198.9574423446 2 ^3Au -198.6584766275 3 ^3Au -197.7355368143 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2026.828 360.788 Date and time (Linux) : Wed Oct 9 10:00:27 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 33 minutes 47 seconds Total wall time used in DALTON: 6 minutes 1 second Date and time (Linux) : Wed Oct 9 10:00:27 2019 Host name : nazare077.cluster