************************************************************************ *************** 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 08:29:37 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/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 ---------------------------- 7 : 0.00000000 0.00000000 1.55000000 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 --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % 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 ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.841655 0.000000 1.000000 0.000000 IC 18.841655 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26822.43 MHz ( 0.894700 cm-1) @ Nuclear repulsion energy : 15.806451612903 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N 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: 0.06 seconds Total wall time used in HERMIT: 0.02 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 -15.669499 -1.164834 -0.542920 Huckel EHT eigenvalues for symmetry : 2 -0.574318 Huckel EHT eigenvalues for symmetry : 3 -0.574318 Huckel EHT eigenvalues for symmetry : 5 -15.670398 -0.873800 -0.356148 Huckel EHT eigenvalues for symmetry : 6 -0.443082 Huckel EHT eigenvalues for symmetry : 7 -0.443082 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:29:38 2019 Host name : nazare078.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 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 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 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.475852791 1.34D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013343 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.562754034 1.71D-01 -8.69D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012501 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.565545333 5.38D-02 -2.79D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013013 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.565870956 9.64D-03 -3.26D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012545 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.565881017 1.99D-03 -1.01D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012608 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.565881494 2.72D-04 -4.77D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012589 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.565881502 2.44D-05 -8.00D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012590 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.565881502 1.66D-06 -6.58D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012590 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.565881502 1.81D-07 -2.84D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.565881502143 1.81D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.80283472 -1.17924479 -0.54541159 0.84312481 1.03091155 1.92594266 1.96512894 3.66085310 2 B3u -0.45374164 0.90856518 1.73982942 3 B2u -0.45374164 0.90856518 1.73982942 4 B1g 1.92594266 5 B1u -15.80227496 -0.91515549 0.20163545 0.85418476 1.27835524 2.05827133 2.98680447 4.02420726 6 B2g -0.02224689 0.99642315 2.39949819 7 B3g -0.02224689 0.99642315 2.39949819 8 Au 2.05827133 E(LUMO) : -0.02224689 au (symmetry 7) - E(HOMO) : -0.45374164 au (symmetry 2) ------------------------------------------ gap : 0.43149475 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.027 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.565881502143 @ Nuclear repulsion: 15.806451612903 @ Electronic energy: -124.372333115047 @ Final gradient norm: 0.000000181324 Date and time (Linux) : Wed Oct 9 08:29:38 2019 Host name : nazare078.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 N :s 0.7070 0.0032 0.0035 -0.3913 0.1265 0.0000 0.1125 2 N :s -0.0001 0.6806 0.1995 -1.6880 0.4869 0.0000 0.6132 3 N :s 0.0016 -0.0761 0.0772 2.2006 -0.4857 -0.0000 -0.4701 4 N :pz -0.0014 -0.1266 0.6560 -0.2819 -0.9547 -0.0000 -0.4828 5 N :pz 0.0009 0.0208 -0.0249 0.3715 1.1435 0.0000 0.4409 6 N :dxx -0.0004 -0.0035 0.0028 -0.1032 -0.0079 -0.3501 0.1689 7 N :dyy -0.0004 -0.0035 0.0028 -0.1032 -0.0079 0.3501 0.1689 8 N :dzz -0.0004 0.0121 -0.0220 -0.1445 0.1582 -0.0000 -0.3600 Orbital 8 1 N :s 0.1919 2 N :s 2.0853 3 N :s -0.2343 4 N :pz 0.0407 5 N :pz -0.0638 6 N :dxx -0.5717 7 N :dyy -0.5717 8 N :dzz -0.4584 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6040 -1.0628 0.0120 2 N :px 0.0590 1.1232 0.0760 3 N :dxz -0.0269 0.0069 0.6672 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6040 -1.0628 0.0120 2 N :py 0.0590 1.1232 0.0760 3 N :dyz -0.0269 0.0069 0.6672 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.7002 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0113 -0.0031 -0.1264 0.5658 -0.0000 0.2890 2 N :s -0.0002 0.7597 -0.3382 -0.6077 2.1896 -0.0000 0.8565 3 N :s 0.0001 -0.0174 -0.3224 0.3692 -4.0357 0.0000 -2.3429 4 N :pz -0.0010 0.1635 0.6892 -0.9253 -0.3778 0.0000 0.0427 5 N :pz 0.0015 -0.0253 0.4119 1.4616 1.6197 -0.0000 1.1778 6 N :dxx -0.0004 -0.0005 -0.0043 -0.0329 0.1038 -0.3571 0.3511 7 N :dyy -0.0004 -0.0005 -0.0043 -0.0329 0.1038 0.3571 0.3511 8 N :dzz -0.0003 -0.0050 0.0126 -0.0753 0.1380 -0.0000 -0.4845 Orbital 8 1 N :s 0.1258 2 N :s 1.9024 3 N :s 0.6486 4 N :pz 0.1160 5 N :pz -0.4334 6 N :dxx -0.5757 7 N :dyy -0.5757 8 N :dzz -0.6261 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6639 -1.0430 0.1061 2 N :px 0.1380 1.4059 -0.2859 3 N :dxz 0.0092 0.0324 0.7736 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6639 -1.0430 0.1061 2 N :py 0.1380 1.4059 -0.2859 3 N :dyz 0.0092 0.0324 0.7736 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7142 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 08:29:38 2019 Host name : nazare078.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 : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -109.1378231104849306 Iter. 1: Coupled cluster CC2 energy : -109.1350115014300997 Iter. 2: Coupled cluster CC2 energy : -109.1712432827563504 Iter. 3: Coupled cluster CC2 energy : -109.1823146847049060 Iter. 4: Coupled cluster CC2 energy : -109.1827219929611346 Iter. 5: Coupled cluster CC2 energy : -109.1828683815146519 Iter. 6: Coupled cluster CC2 energy : -109.1828540112716013 Iter. 7: Coupled cluster CC2 energy : -109.1828555549729742 Iter. 8: Coupled cluster CC2 energy : -109.1828569658457866 Iter. 9: Coupled cluster CC2 energy : -109.1828566142935841 Iter. 10: Coupled cluster CC2 energy : -109.1828567142957525 Iter. 11: Coupled cluster CC2 energy : -109.1828566790118202 Iter. 12: Coupled cluster CC2 energy : -109.1828566775662637 CC2 energy converged to within 0.10D-07 is -109.182856677566 Final 2-norm of the CC vector function: 4.08309930D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5658815021 Total MP2 energy: -109.1378231105 Total CC2 energy: -109.1828566776 +--------------------------------------------+ ! 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: 1995 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.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6220943622 16.9280487058 2 0.7598342984 20.6761430290 3 0.7958015248 21.6548610475 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.560762315324041 @@ 1 2 -108.423022379192417 @@ 1 3 -108.387055152717252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8820 % Double Excitation Contribution : 17.1180 % ||T1||/||T2|| : 2.2004 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 | | -0.901679 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 968 | -0.094989 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.123691 | | 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.126098 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.199202 | | 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.126096 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.199199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.182079 Printed all double excitations greater than 0.082748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.3262 % Double Excitation Contribution : 70.6738 % ||T1||/||T2|| : 0.6442 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 | | 0.362868 | | 3 3 | 1 1 | 18 | | 0.362858 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.366931 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.634146 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.366923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.108307 Printed all double excitations greater than 0.168135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2489 % Double Excitation Contribution : 70.7511 % ||T1||/||T2|| : 0.6430 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 | | 0.379254 | | 3 3 | 1 1 | 18 | | -0.379253 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.578799 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.578798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.108164 Printed all double excitations greater than 0.168227 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5653481585 15.3839059536 2 0.8031579600 21.8550398301 3 0.8043693941 21.8880046287 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.617508519055079 @@ 1 2 -108.379698717595275 @@ 1 3 -108.378487283499879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0577 % Double Excitation Contribution (+/-): 1.6264 % / 3.3158 % ||T1||/||T2|| : 4.3856 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 | | -0.966070 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.063930 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.070991 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.090096 | | 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.063930 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.070991 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.090096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.4391 % Double Excitation Contribution (+/-): 46.5926 % / 0.9682 % ||T1||/||T2|| : 1.0500 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 | | -0.498938 | | 3 3 | 1 1 | 18 | | -0.498938 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.675071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.144830 Printed all double excitations greater than 0.137929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1696 % Double Excitation Contribution (+/-): 0.6537 % / 53.1767 % ||T1||/||T2|| : 0.9261 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 | | 0.476750 | | 3 3 | 1 1 | 18 | | -0.476750 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.718381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.135896 Printed all double excitations greater than 0.146738 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.961 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4685359388 12.7495114479 2 0.9011024036 24.5202437175 3 0.9541261977 25.9630945495 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.714320738727224 @@ 2 2 -108.281754273942681 @@ 2 3 -108.228730479897976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4165 % Double Excitation Contribution : 22.5835 % ||T1||/||T2|| : 1.8515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.867675 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.174787 | | 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.131245 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.268877 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222253 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.135140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.175973 Printed all double excitations greater than 0.095044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.0114 % Double Excitation Contribution : 39.9886 % ||T1||/||T2|| : 1.2250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.694840 | | 6 5 | 1 2 | 16 | | 0.336743 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.408103 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.389124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.154934 Printed all double excitations greater than 0.126473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5499 % Double Excitation Contribution : 99.4501 % ||T1||/||T2|| : 0.0744 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 | | 0.068813 | | 1 2 | 2 1 | 8 | | 0.024134 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.399763 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.324615 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.845188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.014831 Printed all double excitations greater than 0.199449 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4022567442 10.9459628182 2 0.8678148194 23.6144424733 3 0.9540003892 25.9596711282 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.780599933340795 @@ 2 2 -108.315041858185765 @@ 2 3 -108.228856288322504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0327 % Double Excitation Contribution (+/-): 1.2487 % / 3.7186 % ||T1||/||T2|| : 4.3740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.968100 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.045487 | | 6 5 1 1 | 1 1 2 2 | 4 7 | (+) 844 | 0.044619 | | 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.067475 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.080539 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.079181 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.100807 | | 5 5 2 1 | 6 6 1 1 | 15 6 | (-) 835 | -0.046399 | | 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.064186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194969 Printed all double excitations greater than 0.044575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4187 % Double Excitation Contribution (+/-): 6.1880 % / 18.3934 % ||T1||/||T2|| : 1.7516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.809923 | | 6 5 | 1 2 | 16 | | -0.278260 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.331546 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.237297 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.230563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.173688 Printed all double excitations greater than 0.099159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9119 % Double Excitation Contribution (+/-): 0.6388 % / 95.4493 % ||T1||/||T2|| : 0.2018 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 | | -0.190891 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.254258 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.238268 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.843243 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.347947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.039557 Printed all double excitations greater than 0.196049 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.961 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4685361486 12.7495171549 2 0.9011024196 24.5202441519 3 0.9541262663 25.9630964176 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.714320528999352 @@ 3 2 -108.281754257980651 @@ 3 3 -108.228730411247170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4165 % Double Excitation Contribution : 22.5835 % ||T1||/||T2|| : 1.8515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.867675 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.131244 | | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.174788 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222253 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.268877 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.135139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.175973 Printed all double excitations greater than 0.095044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.0115 % Double Excitation Contribution : 39.9885 % ||T1||/||T2|| : 1.2250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.694840 | | 7 5 | 1 2 | 16 | | -0.336744 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.389124 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.408102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.154934 Printed all double excitations greater than 0.126473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5499 % Double Excitation Contribution : 99.4501 % ||T1||/||T2|| : 0.0744 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 | | -0.068800 | | 1 3 | 2 1 | 9 | | -0.024161 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.324812 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.399925 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.845005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.014830 Printed all double excitations greater than 0.199449 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4022565842 10.9459584626 2 0.8678148236 23.6144425872 3 0.9540002847 25.9596682835 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.780600093405752 @@ 3 2 -108.315041853998281 @@ 3 3 -108.228856392862824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0327 % Double Excitation Contribution (+/-): 1.2487 % / 3.7186 % ||T1||/||T2|| : 4.3740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.968100 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.067473 | | 7 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.045491 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.100807 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.080539 | | 5 5 3 1 | 5 6 1 1 | 15 6 | (-) 835 | -0.046400 | | 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.064186 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.079181 | | 6 6 3 1 | 3 3 1 2 | 9 6 | (+) 1464 | -0.044620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194969 Printed all double excitations greater than 0.044575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4187 % Double Excitation Contribution (+/-): 6.1879 % / 18.3934 % ||T1||/||T2|| : 1.7516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.809923 | | 7 5 | 1 2 | 16 | | -0.278259 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.230562 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.331546 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.237297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.173688 Printed all double excitations greater than 0.099159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9112 % Double Excitation Contribution (+/-): 0.6381 % / 95.4506 % ||T1||/||T2|| : 0.2018 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 | | 0.190873 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.239025 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.254976 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.348669 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.842520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.039554 Printed all double excitations greater than 0.196050 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7958017804 21.6548680026 2 0.8024945579 21.8369877412 3 0.8629891895 23.4831304042 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.387054897123150 @@ 4 2 -108.380362119676064 @@ 4 3 -108.319867488078771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4765 % Double Excitation Contribution : 82.5235 % ||T1||/||T2|| : 0.4602 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 | | 0.293158 | | 3 2 | 1 1 | 4 | | 0.293158 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.477877 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.416932 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.477878 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.416933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.083610 Printed all double excitations greater than 0.181685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5983 % Double Excitation Contribution : 83.4017 % ||T1||/||T2|| : 0.4461 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 | | 0.285673 | | 3 2 | 1 1 | 4 | | -0.285662 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.451403 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.451405 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.451423 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.451421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.081482 Printed all double excitations greater than 0.182649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.469755 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.531912 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.466147 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.528305 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8015833463 21.8121924130 2 0.8043694777 21.8880069046 3 0.8629881052 23.4831008988 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.381273331247215 @@ 4 2 -108.378487199862349 @@ 4 3 -108.319868572383200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.2624 % Double Excitation Contribution (+/-): 0.6303 % / 55.1073 % ||T1||/||T2|| : 0.8911 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 | | -0.466525 | | 3 2 | 1 1 | 4 | | 0.466575 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.416071 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.309947 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.416032 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.309914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.133060 Printed all double excitations greater than 0.149315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1696 % Double Excitation Contribution (+/-): 0.6538 % / 53.1767 % ||T1||/||T2|| : 0.9261 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 | | 0.476758 | | 3 2 | 1 1 | 4 | | 0.476742 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.387518 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.330849 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.387534 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.330861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.135896 Printed all double excitations greater than 0.146738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0004 % Double Excitation Contribution (+/-): 0.0000 % / 99.9996 % ||T1||/||T2|| : 0.0020 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 | | -0.000626 | | 2 3 | 2 1 | 7 | | -0.001251 | | 3 2 | 1 1 | 4 | | 0.000626 | | 3 2 | 2 1 | 5 | | 0.001252 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.430023 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.561739 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.429585 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.561232 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000396 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2876935003 7.8285383714 2 0.3577236398 9.7341554031 3 0.5271087593 14.3433589711 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.895163177264678 @@ 5 2 -108.825133037782322 @@ 5 3 -108.655747918216449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2706 % Double Excitation Contribution : 2.7294 % ||T1||/||T2|| : 5.9698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.695079 | | 7 3 | 1 1 | 22 | | -0.695079 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.047680 | | 1 2 5 2 | 3 2 2 1 | 32 17 | 576 | -0.033952 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.037970 | | 6 5 2 5 | 3 1 1 1 | 21 20 | 667 | 0.033952 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.037970 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.047680 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.049294 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.049294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0998 % Double Excitation Contribution : 3.9002 % ||T1||/||T2|| : 4.9638 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 | | 0.672938 | | 6 2 | 1 1 | 19 | | -0.498652 | | 7 3 | 1 1 | 22 | | -0.498652 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.070408 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.070180 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.070180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196061 Printed all double excitations greater than 0.039498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0630 % Double Excitation Contribution : 6.9370 % ||T1||/||T2|| : 3.6627 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 | | 0.236745 | | 5 1 | 1 3 | 13 | | 0.823343 | | 6 2 | 1 1 | 19 | | 0.293950 | | 7 3 | 1 1 | 22 | | 0.293950 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.123264 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.116541 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.116541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192938 Printed all double excitations greater than 0.052676 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1566838130 4.2635834342 2 0.2092612293 5.6942877097 3 0.3532479792 9.6123664838 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.026172864598010 @@ 5 2 -108.973595448305957 @@ 5 3 -108.829608698352189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4018 % Double Excitation Contribution (+/-): 0.2148 % / 0.3834 % ||T1||/||T2|| : 12.8903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.695247 | | 7 3 | 1 1 | 22 | | 0.695247 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.017974 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.016022 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.017778 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.016022 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.017974 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.017778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.015469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3738 % Double Excitation Contribution (+/-): 0.1611 % / 0.4651 % ||T1||/||T2|| : 12.5970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.700948 | | 7 3 | 1 1 | 22 | | -0.700948 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.018555 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.019997 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.016101 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.019997 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.018555 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.016101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6167 % Double Excitation Contribution (+/-): 0.4633 % / 0.9201 % ||T1||/||T2|| : 8.4432 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 | | 0.978511 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044610 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044610 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.036901 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.036901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.023523 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2484321577 6.7601828946 2 0.4388378239 11.9413846311 3 0.6897356572 18.7686619719 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.934424519817782 @@ 6 2 -108.744018853698662 @@ 6 3 -108.493121020348482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0363 % Double Excitation Contribution : 5.9637 % ||T1||/||T2|| : 3.9709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.961779 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.052875 | | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.093843 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.129784 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.049889 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193945 Printed all double excitations greater than 0.048842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4402 % Double Excitation Contribution : 2.5598 % ||T1||/||T2|| : 6.1697 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 | 10 | | 0.979521 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.036523 | | 7 1 3 2 | 1 1 1 1 | 22 7 | 226 | 0.033986 | | 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.043838 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.039834 | | 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.037569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197424 Printed all double excitations greater than 0.031999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4104 % Double Excitation Contribution : 19.5896 % ||T1||/||T2|| : 2.0260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.857412 | | 6 1 | 1 3 | 7 | | -0.207334 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.114894 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.305960 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.212754 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.096117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.179344 Printed all double excitations greater than 0.088520 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2103477082 5.7238523056 2 0.3905120230 10.6263726973 3 0.6699232095 18.2295378441 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.972508969362465 @@ 6 2 -108.792344654536322 @@ 6 3 -108.512933468093522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3757 % Double Excitation Contribution (+/-): 0.5140 % / 1.1102 % ||T1||/||T2|| : 7.7825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.980676 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.030094 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.035017 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.033649 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.041294 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052817 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.041516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2685 % Double Excitation Contribution (+/-): 0.1698 % / 0.5617 % ||T1||/||T2|| : 11.6494 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 | 10 | | 0.983630 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.017853 | | 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.018535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1546 % Double Excitation Contribution (+/-): 0.7035 % / 3.1419 % ||T1||/||T2|| : 5.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.948943 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.065001 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.059792 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.111100 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.059158 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.048561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039219 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2484321577 6.7601828946 2 0.4388378239 11.9413846311 3 0.6897356572 18.7686619719 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.934424519817782 @@ 7 2 -108.744018853698662 @@ 7 3 -108.493121020348482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0363 % Double Excitation Contribution : 5.9637 % ||T1||/||T2|| : 3.9709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.961779 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.093843 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.052875 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.129784 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.049889 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193945 Printed all double excitations greater than 0.048842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4402 % Double Excitation Contribution : 2.5598 % ||T1||/||T2|| : 6.1697 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 | 11 | | 0.979521 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.036523 | | 7 4 3 2 | 2 1 1 1 | 23 7 | 227 | 0.033986 | | 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.043838 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.039834 | | 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.037569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197424 Printed all double excitations greater than 0.031999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4104 % Double Excitation Contribution : 19.5896 % ||T1||/||T2|| : 2.0260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.857412 | | 7 1 | 1 3 | 7 | | -0.207334 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.114894 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.305960 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.212754 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.096117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.179344 Printed all double excitations greater than 0.088520 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2103477082 5.7238523056 2 0.3905120230 10.6263726973 3 0.6699232095 18.2295378441 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.972508969362465 @@ 7 2 -108.792344654536322 @@ 7 3 -108.512933468093522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3757 % Double Excitation Contribution (+/-): 0.5140 % / 1.1102 % ||T1||/||T2|| : 7.7825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.980676 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.035017 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.033649 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.030094 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.041294 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.041516 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2685 % Double Excitation Contribution (+/-): 0.1698 % / 0.5617 % ||T1||/||T2|| : 11.6494 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 | 11 | | 0.983630 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.017853 | | 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.018535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.017105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1546 % Double Excitation Contribution (+/-): 0.7035 % / 3.1419 % ||T1||/||T2|| : 5.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.948943 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.065001 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.059792 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.059158 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.111100 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.048561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.196117 Printed all double excitations greater than 0.039219 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2559341670 6.9643229494 2 0.2876934881 7.8285380405 3 1.1143285094 30.3224212043 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.926922510612883 @@ 8 2 -108.895163189426256 @@ 8 3 -108.068528168206726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8766 % Double Excitation Contribution : 2.1234 % ||T1||/||T2|| : 6.7893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.696745 | | 7 2 | 1 1 | 4 | | -0.696745 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.040753 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.038949 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.038949 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.040753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197865 Printed all double excitations greater than 0.029144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2706 % Double Excitation Contribution : 2.7294 % ||T1||/||T2|| : 5.9697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.695079 | | 7 2 | 1 1 | 4 | | 0.695078 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.037957 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.043678 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.043678 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.037958 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.049295 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.049295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8465 % Double Excitation Contribution : 13.1535 % ||T1||/||T2|| : 2.5695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.655721 | | 7 2 | 2 1 | 5 | | 0.655706 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.072675 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.072677 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.127511 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.148073 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.148069 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.127514 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.075527 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.075529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.186383 Printed all double excitations greater than 0.072535 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2092601389 5.6942580401 2 0.2499799395 6.8023001794 3 1.1096058889 30.1939121641 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.973596538643008 @@ 8 2 -108.932876738035091 @@ 8 3 -108.073250788679672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3737 % Double Excitation Contribution (+/-): 0.1611 % / 0.4651 % ||T1||/||T2|| : 12.5968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700948 | | 7 2 | 1 1 | 4 | | 0.700948 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.017867 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.020685 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.016101 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.020685 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.017867 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.016101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1554 % Double Excitation Contribution (+/-): 0.1910 % / 0.6536 % ||T1||/||T2|| : 10.8349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701188 | | 7 2 | 1 1 | 4 | | -0.701188 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.023342 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.023342 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.024326 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.024326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4087 % Double Excitation Contribution (+/-): 0.7309 % / 2.8604 % ||T1||/||T2|| : 5.1812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.689816 | | 7 2 | 2 1 | 5 | | 0.689816 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.058630 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.069290 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.069290 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.058630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196376 Printed all double excitations greater than 0.037901 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.1828566775662637 Iter. 1: Coupled cluster CCSD energy : -108.8670897788780394 Iter. 2: Coupled cluster CCSD energy : -108.9979234559268093 Iter. 3: Coupled cluster CCSD energy : -109.0053414818945186 Iter. 4: Coupled cluster CCSD energy : -109.0172865247739793 Iter. 5: Coupled cluster CCSD energy : -109.0218560742399916 Iter. 6: Coupled cluster CCSD energy : -109.0232117821727513 Iter. 7: Coupled cluster CCSD energy : -109.0236425548060168 Iter. 8: Coupled cluster CCSD energy : -109.0237507140060984 Iter. 9: Coupled cluster CCSD energy : -109.0237379396018440 Iter. 10: Coupled cluster CCSD energy : -109.0237418819238542 Iter. 11: Coupled cluster CCSD energy : -109.0237329995215561 Iter. 12: Coupled cluster CCSD energy : -109.0237347023552132 Iter. 13: Coupled cluster CCSD energy : -109.0237322444169195 Iter. 14: Coupled cluster CCSD energy : -109.0237312862039261 Iter. 15: Coupled cluster CCSD energy : -109.0237306730117695 Iter. 16: Coupled cluster CCSD energy : -109.0237306890467437 Iter. 17: Coupled cluster CCSD energy : -109.0237306845847769 CCSD energy converged to within 0.10D-07 is -109.023730684585 Final 2-norm of the CC vector function: 5.57844951D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5658815021 Total RSTAR energy: -109.1828566776 Total CCSD energy: -109.0237306846 +--------------------------------------------+ ! 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: 1995 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 0.2409436173 6.5564093442 2 0.3094309691 8.4200449874 3 0.3823898684 10.4053576281 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.782787067251689 @@ 1 2 -108.714299715455525 @@ 1 3 -108.641340816144393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5533 % Double Excitation Contribution : 99.4467 % ||T1||/||T2|| : 0.0746 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 | | 0.048039 | | 3 3 | 1 1 | 18 | | 0.048039 | | 5 5 | 1 2 | 26 | | -0.024227 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.404102 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.204334 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.404102 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.744601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.014876 Printed all double excitations greater than 0.199446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285699 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.571390 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285694 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285697 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.571390 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4995 % Double Excitation Contribution : 97.5005 % ||T1||/||T2|| : 0.1601 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 | | 0.109431 | | 3 3 | 1 1 | 18 | | -0.109431 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.230114 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.230114 | | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.623647 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.623646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.031620 Printed all double excitations greater than 0.197485 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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 0.2402231759 6.5368051352 2 0.4281192642 11.6497177845 3 0.4367784944 11.8853474267 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.783507508699017 @@ 1 2 -108.595611420434025 @@ 1 3 -108.586952190148793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0826 % Double Excitation Contribution (+/-): 0.0438 % / 99.8735 % ||T1||/||T2|| : 0.0288 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 | | -0.019893 | | 3 3 | 1 1 | 18 | | 0.019893 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.983639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.005748 Printed all double excitations greater than 0.199917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2988 % Double Excitation Contribution (+/-): 14.2068 % / 83.4945 % ||T1||/||T2|| : 0.1534 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 | | 0.105068 | | 3 3 | 1 1 | 18 | | -0.105068 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.255062 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.214010 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.255062 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.214010 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.854759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.030323 Printed all double excitations greater than 0.197688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2173 % Double Excitation Contribution (+/-): 49.1314 % / 40.6514 % ||T1||/||T2|| : 0.3373 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 | | 0.311295 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.216122 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.286081 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.216122 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.286081 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.625651 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.338289 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.338289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.063929 Printed all double excitations greater than 0.189508 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 3 5.59134222D-01 3.07804692D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37268287 2 0.45042934 3 0.55913422 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.03078047 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3435437955 9.3483022126 2 0.3940502383 10.7226524313 3 0.4430002637 12.0546503799 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.680186889073738 @@ 2 2 -108.629680446323746 @@ 2 3 -108.580730420912076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3182 % Double Excitation Contribution : 83.6818 % ||T1||/||T2|| : 0.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.394791 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.690908 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.194521 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.530379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.080792 Printed all double excitations greater than 0.182955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0102 % Double Excitation Contribution : 99.9898 % ||T1||/||T2|| : 0.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.007137 | | 4 3 | 1 1 | 12 | | -0.007136 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.484268 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.484262 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.484262 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.484263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.002018 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1721 % Double Excitation Contribution : 93.8279 % ||T1||/||T2|| : 0.2565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.244091 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.328703 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.812492 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.316358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.049688 Printed all double excitations greater than 0.193730 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 1 3.81700268D-01 6.82240713D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 3.81700268D-01-6.82240713D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.38170027 2 0.38170027 3 0.42251794 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00682241 2 -0.00682241 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3090527784 8.4097538934 2 0.3543686831 9.6428623871 3 0.3718232122 10.1178242844 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.714677906213112 @@ 2 2 -108.669362001512354 @@ 2 3 -108.651907472420334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0480 % Double Excitation Contribution (+/-): 6.0853 % / 92.8666 % ||T1||/||T2|| : 0.1029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.094810 | | 6 5 | 1 2 | 16 | | -0.022161 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.640417 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.239236 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.666931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.020474 Printed all double excitations greater than 0.198949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.5966 % Double Excitation Contribution (+/-): 12.3478 % / 27.0556 % ||T1||/||T2|| : 1.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.772517 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.180669 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.346034 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.396598 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.245711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.155688 Printed all double excitations greater than 0.125544 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1136 % Double Excitation Contribution (+/-): 0.0958 % / 99.7905 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.023835 | | 4 3 | 1 1 | 12 | | -0.023834 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.491321 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.491317 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.491319 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.491319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.006741 Printed all double excitations greater than 0.199886 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 3 5.59135217D-01 3.07810202D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37268416 2 0.45042707 3 0.55913522 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.03078102 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3435436385 9.3482979392 2 0.3940502273 10.7226521344 3 0.4430002690 12.0546505248 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.680187046119386 @@ 3 2 -108.629680457237967 @@ 3 3 -108.580730415587681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3182 % Double Excitation Contribution : 83.6818 % ||T1||/||T2|| : 0.4416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.394791 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.194521 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.690908 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.530379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.080792 Printed all double excitations greater than 0.182956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0102 % Double Excitation Contribution : 99.9898 % ||T1||/||T2|| : 0.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.007137 | | 4 2 | 1 1 | 7 | | -0.007136 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.484262 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.484267 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.484262 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.484262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.002018 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1723 % Double Excitation Contribution : 93.8277 % ||T1||/||T2|| : 0.2565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | -0.244093 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.328705 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.316357 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.812491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.049688 Printed all double excitations greater than 0.193729 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 1 3.81699206D-01 6.82136778D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 3.81699206D-01-6.82136778D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.38169921 2 0.38169921 3 0.42251811 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00682137 2 -0.00682137 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3090528220 8.4097550805 2 0.3543687371 9.6428638560 3 0.4034957740 10.9796785325 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.714677862587450 @@ 3 2 -108.669361947530717 @@ 3 3 -108.620234910616574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0480 % Double Excitation Contribution (+/-): 6.0854 % / 92.8666 % ||T1||/||T2|| : 0.1029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.094811 | | 7 5 | 1 2 | 16 | | -0.022164 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.640408 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.239236 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.666940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.020475 Printed all double excitations greater than 0.198949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.5963 % Double Excitation Contribution (+/-): 12.3479 % / 27.0558 % ||T1||/||T2|| : 1.2401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.772515 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.396608 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.180660 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.346035 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.245704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.155687 Printed all double excitations greater than 0.125545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6449 % Double Excitation Contribution (+/-): 9.8459 % / 13.5092 % ||T1||/||T2|| : 1.8116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.869229 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.210693 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.305846 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | 0.212531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.175094 Printed all double excitations greater than 0.096654 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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 1 3.85552445D-01 1.06965329D-04 *** CCRED WARNING **** COMPLEX VALUE. 2 3.85552445D-01-1.06965329D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.38555245 2 0.38555245 3 0.42202348 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 1.069653D-04 2 -1.069653D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3094310571 8.4200473800 2 0.3823903156 10.4053697961 3 0.3855591949 10.4915993874 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.714299627532270 @@ 4 2 -108.641340368978149 @@ 4 3 -108.638171489711695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.496003 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495994 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495993 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.496003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3643 % Double Excitation Contribution : 98.6357 % ||T1||/||T2|| : 0.1176 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 | | 0.080848 | | 3 2 | 1 1 | 4 | | 0.080848 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.218150 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.468712 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.452808 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.468712 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.452807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.023361 Printed all double excitations greater than 0.198631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0166 % Double Excitation Contribution : 99.9834 % ||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 3 | 1 1 | 6 | | -0.008804 | | 3 2 | 1 1 | 4 | | -0.008804 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.496508 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494385 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.496508 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.494385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.002575 Printed all double excitations greater than 0.199983 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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 0.2402232148 6.5368061941 2 0.3010237357 8.1912725287 3 0.4064280364 11.0594694521 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.783507469783430 @@ 4 2 -108.722706948876237 @@ 4 3 -108.617302648188740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0826 % Double Excitation Contribution (+/-): 0.0438 % / 99.8736 % ||T1||/||T2|| : 0.0288 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 | | -0.019892 | | 3 2 | 1 1 | 4 | | -0.019892 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.491958 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.491682 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.491958 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.491682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.005748 Printed all double excitations greater than 0.199917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2734 % Double Excitation Contribution (+/-): 0.1020 % / 99.6246 % ||T1||/||T2|| : 0.0524 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 | | -0.036732 | | 3 2 | 1 1 | 4 | | 0.036732 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.492994 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489486 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.492994 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.489486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.010458 Printed all double excitations greater than 0.199726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9863 % Double Excitation Contribution (+/-): 10.1587 % / 86.8550 % ||T1||/||T2|| : 0.1754 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 | | -0.119208 | | 3 2 | 1 1 | 4 | | 0.119208 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.297464 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.415037 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (+) 1118 | -0.213261 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.412064 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.415037 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.412064 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (+) 1220 | 0.213261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.034562 Printed all double excitations greater than 0.196991 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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 0.2025959886 5.5129172851 2 0.3006990519 8.1824374319 3 0.6206655334 16.8891682952 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.821134695988690 @@ 5 2 -108.723031632717664 @@ 5 3 -108.403065151185601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4898 % Double Excitation Contribution : 4.5102 % ||T1||/||T2|| : 4.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.687834 | | 7 3 | 1 1 | 22 | | -0.687834 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.089362 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.089362 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.065800 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.065800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.195438 Printed all double excitations greater than 0.042474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5058 % Double Excitation Contribution : 4.4942 % ||T1||/||T2|| : 4.6098 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 | | 0.717276 | | 6 2 | 1 1 | 19 | | -0.462714 | | 7 3 | 1 1 | 22 | | -0.462714 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.077615 | | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.051941 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.048152 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.051941 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.048152 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.048894 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.048894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0373 % Double Excitation Contribution : 11.9627 % ||T1||/||T2|| : 2.7128 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 | | 0.367373 | | 5 1 | 1 3 | 13 | | 0.618082 | | 6 2 | 1 1 | 19 | | 0.393146 | | 7 3 | 1 1 | 22 | | 0.393146 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.143974 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.117413 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.117413 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.142605 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.142605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.187656 Printed all double excitations greater than 0.069174 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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 0.0273737454 0.7448775022 2 0.1140836017 3.1043727177 3 0.2901175701 7.8945006673 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.996356939225478 @@ 5 2 -108.909647082892050 @@ 5 3 -108.733613114440317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5231 % Double Excitation Contribution (+/-): 0.1323 % / 0.3445 % ||T1||/||T2|| : 14.4465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.694961 | | 7 3 | 1 1 | 22 | | 0.694961 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 205 | -0.004906 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.009787 | | 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.004366 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.009787 | | 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.004366 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006727 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006727 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.005453 | | 1 1 5 1 | 4 1 2 2 | 33 6 | (-) 203 | -0.004906 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005453 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003030 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003030 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003833 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.005986 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005020 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.004582 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.003971 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003923 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003277 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.002810 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003876 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005755 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.004838 | | 7 3 3 3 | 1 2 1 1 | 22 19 | (+) 634 | 0.003622 | | 1 3 5 3 | 5 2 2 1 | 34 19 | (-) 646 | 0.005727 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.004582 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.002810 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003876 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005755 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.004838 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.010696 | | 5 5 1 5 | 1 3 3 1 | 13 22 | (+) 727 | 0.003622 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.003644 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003833 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009512 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.005020 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004169 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.005986 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.003971 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003923 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003277 | | 1 5 5 5 | 1 3 1 1 | 25 22 | (-) 739 | 0.005727 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.005982 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.005982 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003157 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.002915 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011297 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.006753 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011297 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.003872 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003069 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003284 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.007693 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004373 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004373 | | 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | 0.003535 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.008705 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.004889 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.006445 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003425 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.005673 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012724 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002836 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.012137 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.012137 | | 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.004576 | | 5 6 2 5 | 2 2 1 2 | 11 17 | (+) 1385 | 0.003152 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002836 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007863 | | 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.004364 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011297 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003157 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.002915 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011297 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.006753 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.003872 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003069 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004373 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003284 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.007693 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004373 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002836 | | 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003535 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.008705 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.004889 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006445 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012724 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003425 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.005673 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.012137 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002836 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007863 | | 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | 0.004576 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.012137 | | 5 7 3 5 | 2 2 1 2 | 12 17 | (+) 1746 | 0.003152 | | 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.004364 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009512 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.010696 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004169 | | 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.003644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.002762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4236 % Double Excitation Contribution (+/-): 0.0705 % / 0.5058 % ||T1||/||T2|| : 13.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.701061 | | 7 3 | 1 1 | 22 | | -0.701061 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.023378 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.023378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0525 % Double Excitation Contribution (+/-): 0.1364 % / 0.8111 % ||T1||/||T2|| : 10.2243 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 | | 0.976819 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.033098 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.033098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019468 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.1943951157 5.2897601818 2 0.3514975983 9.5647361959 3 0.5789840355 15.7549570416 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.829335568885242 @@ 6 2 -108.672233086298078 @@ 6 3 -108.444746649077132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5379 % Double Excitation Contribution : 5.4621 % ||T1||/||T2|| : 4.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.966843 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.048122 | | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074069 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.126342 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.068979 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1690 % Double Excitation Contribution : 3.8310 % ||T1||/||T2|| : 5.0102 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 | 10 | | 0.971724 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.046467 | | 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.040455 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.059987 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.055123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1244 % Double Excitation Contribution : 48.8756 % ||T1||/||T2|| : 1.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.691651 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.523177 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.189270 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.349709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.143003 Printed all double excitations greater than 0.139822 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.1465741177 3.9884846331 2 0.2988315184 8.1316192625 3 0.5958270629 16.2132791316 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.877156566844775 @@ 6 2 -108.724899166138513 @@ 6 3 -108.427903621672598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9341 % Double Excitation Contribution (+/-): 0.1323 % / 0.9337 % ||T1||/||T2|| : 9.6340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.985047 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.028916 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.020659 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022189 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029025 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.040954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1502 % Double Excitation Contribution (+/-): 0.0869 % / 0.7629 % ||T1||/||T2|| : 10.8016 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 | 10 | | 0.982619 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022593 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.023967 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.020819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1735 % Double Excitation Contribution (+/-): 0.5426 % / 18.2839 % ||T1||/||T2|| : 2.0765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.885837 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.168407 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.124554 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.326384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.180193 Printed all double excitations greater than 0.086779 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.1943951157 5.2897601818 2 0.3514975983 9.5647361959 3 0.5789840355 15.7549570416 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.829335568885242 @@ 7 2 -108.672233086298078 @@ 7 3 -108.444746649077132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5379 % Double Excitation Contribution : 5.4621 % ||T1||/||T2|| : 4.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.966843 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074069 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.048122 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.126342 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.068979 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194461 Printed all double excitations greater than 0.046742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1690 % Double Excitation Contribution : 3.8310 % ||T1||/||T2|| : 5.0102 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 | 11 | | 0.971724 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.046467 | | 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.040455 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.059987 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.055123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1244 % Double Excitation Contribution : 48.8756 % ||T1||/||T2|| : 1.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.691651 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.523177 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.189270 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.349709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.143003 Printed all double excitations greater than 0.139822 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.1465741177 3.9884846331 2 0.2988315184 8.1316192625 3 0.5958270629 16.2132791316 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.877156566844775 @@ 7 2 -108.724899166138513 @@ 7 3 -108.427903621672598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9341 % Double Excitation Contribution (+/-): 0.1323 % / 0.9337 % ||T1||/||T2|| : 9.6340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.985047 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.020659 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022189 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.028916 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029025 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.040954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1502 % Double Excitation Contribution (+/-): 0.0869 % / 0.7629 % ||T1||/||T2|| : 10.8016 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 | 11 | | 0.982619 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022593 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.023967 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.020819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1735 % Double Excitation Contribution (+/-): 0.5426 % / 18.2839 % ||T1||/||T2|| : 2.0765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.885837 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.168407 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.124554 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.326384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.180193 Printed all double excitations greater than 0.086779 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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 0.1796721691 4.8891284262 2 0.2025964104 5.5129287636 3 0.9010063894 24.5176310375 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.844058515449404 @@ 8 2 -108.821134274160741 @@ 8 3 -108.122724295188505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0879 % Double Excitation Contribution : 2.9121 % ||T1||/||T2|| : 5.7740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.693426 | | 7 2 | 1 1 | 4 | | -0.693426 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.043536 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.040002 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.040002 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.043536 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.035305 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.035305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4898 % Double Excitation Contribution : 4.5102 % ||T1||/||T2|| : 4.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.687835 | | 7 2 | 1 1 | 4 | | 0.687835 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.046011 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.050220 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.050220 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.046011 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.065793 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.065793 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.045607 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.045607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195438 Printed all double excitations greater than 0.042475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5287 % Double Excitation Contribution : 99.4713 % ||T1||/||T2|| : 0.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.015147 | | 7 2 | 1 1 | 4 | | 0.015145 | | 8 1 | 1 3 | 3 | | 0.067137 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.648771 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.648854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.014542 Printed all double excitations greater than 0.199471 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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 0.1140827561 3.1043497084 2 0.1546615997 4.2085562126 3 0.7175496669 19.5255196755 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.909647928467649 @@ 8 2 -108.869069084861209 @@ 8 3 -108.306181017692808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4236 % Double Excitation Contribution (+/-): 0.0705 % / 0.5058 % ||T1||/||T2|| : 13.1339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701061 | | 7 2 | 1 1 | 4 | | 0.701061 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.016945 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.016945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0166 % Double Excitation Contribution (+/-): 0.0841 % / 0.8993 % ||T1||/||T2|| : 10.0341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700365 | | 7 2 | 1 1 | 4 | | -0.700365 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.021558 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.021558 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.032228 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.032228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5093 % Double Excitation Contribution (+/-): 0.5480 % / 97.9427 % ||T1||/||T2|| : 0.1238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.037456 | | 8 1 | 1 3 | 3 | | -0.114788 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.684891 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.684891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.024571 Printed all double excitations greater than 0.198485 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.0237306845847769 Iter. 1: Coupled cluster CC3 energy : -109.0863235312282171 Iter. 2: Coupled cluster CC3 energy : -109.0645403449697284 Iter. 3: Coupled cluster CC3 energy : -109.0665980034389690 Iter. 4: Coupled cluster CC3 energy : -109.0684119483043588 Iter. 5: Coupled cluster CC3 energy : -109.0692436483814589 Iter. 6: Coupled cluster CC3 energy : -109.0699581818794854 Iter. 7: Coupled cluster CC3 energy : -109.0702225472954012 Iter. 8: Coupled cluster CC3 energy : -109.0702570310081398 Iter. 9: Coupled cluster CC3 energy : -109.0702575224583626 Iter. 10: Coupled cluster CC3 energy : -109.0702569379064357 Iter. 11: Coupled cluster CC3 energy : -109.0702576735954779 Iter. 12: Coupled cluster CC3 energy : -109.0702574737419610 Iter. 13: Coupled cluster CC3 energy : -109.0702576567190647 Iter. 14: Coupled cluster CC3 energy : -109.0702577127502906 Iter. 15: Coupled cluster CC3 energy : -109.0702577474981894 Iter. 16: Coupled cluster CC3 energy : -109.0702577870283676 Iter. 17: Coupled cluster CC3 energy : -109.0702577908582498 CC3 energy converged to within 0.10D-07 is -109.070257790858 Final 2-norm of the CC vector function: 1.22100032D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5658815021 Total RSTAR energy: -109.0237306846 Total CC3 energy: -109.0702577909 +--------------------------------------------+ ! 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: 1995 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= 0.382390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1903739598 5.1803389623 2 0.2697736258 7.3409137827 3 0.3252156618 8.8495683231 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.879883831108003 @@ 1 2 -108.800484165010062 @@ 1 3 -108.745042129102160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4076 % Double Excitation Contribution : 99.5924 % ||T1||/||T2|| : 0.0640 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 | | 0.042921 | | 3 3 | 1 1 | 18 | | 0.042921 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.407400 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.218520 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.407400 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.729405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.012769 Printed all double excitations greater than 0.199592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285513 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.571026 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285513 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285513 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.571026 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5405 % Double Excitation Contribution : 99.4595 % ||T1||/||T2|| : 0.0737 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 | | 0.050223 | | 3 3 | 1 1 | 18 | | -0.050223 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.445483 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.445483 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.460826 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.460825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9092 Printed all single excitations greater than 0.014704 Printed all double excitations greater than 0.199459 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= 0.325216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191997 5.224500 2 0.271211 7.380013 3 0.327286 8.905901 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= 0.327286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191939 5.222938 2 0.271159 7.378618 3 0.327214 8.903957 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.743043385283400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4131 % Double Excitation Contribution : 99.5869 % ||T1||/||T2|| : 0.0644 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 | | 0.043187 | | 3 3 | 1 1 | 18 | | 0.043187 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.407488 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.218494 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.407488 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.729420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.012855 Printed all double excitations greater than 0.199586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285524 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.571032 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285524 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285519 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.571024 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5633 % Double Excitation Contribution : 99.4367 % ||T1||/||T2|| : 0.0753 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 | | 0.051317 | | 3 3 | 1 1 | 18 | | -0.051317 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.448607 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.448606 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.458309 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.458309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9099 Printed all single excitations greater than 0.015011 Printed all double excitations greater than 0.199436 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= 0.271159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193464 5.264433 2 0.272517 7.415556 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= 0.272517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193428 5.263447 2 0.272484 7.414674 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.797773518426482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4181 % Double Excitation Contribution : 99.5819 % ||T1||/||T2|| : 0.0648 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 | | 0.043426 | | 3 3 | 1 1 | 18 | | 0.043426 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.407559 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.218471 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.407559 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.729448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.012933 Printed all double excitations greater than 0.199581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285528 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.571040 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285528 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285523 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.571032 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195487 5.319484 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195435 5.318065 Converged root to diff. 0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.874822501645468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4250 % Double Excitation Contribution : 99.5750 % ||T1||/||T2|| : 0.0653 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 | | 0.043748 | | 3 3 | 1 1 | 18 | | 0.043748 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.407664 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.218433 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.407664 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.729465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.013039 Printed all double excitations greater than 0.199575 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.436778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1917836445 5.2186984354 2 0.3650731984 9.9341470651 3 0.3659558752 9.9581659245 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.878474146370053 @@ 1 2 -108.705184592508004 @@ 1 3 -108.704301915636833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0893 % Double Excitation Contribution (+/-): 0.0447 % / 99.8659 % ||T1||/||T2|| : 0.0299 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 | | -0.020855 | | 3 3 | 1 1 | 18 | | 0.020855 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.981755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.005977 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9679 % Double Excitation Contribution (+/-): 14.9563 % / 84.0758 % ||T1||/||T2|| : 0.0989 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 | | 0.067367 | | 3 3 | 1 1 | 18 | | -0.067367 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.264309 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.213159 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.264309 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.213159 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.856666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.019677 Printed all double excitations greater than 0.199030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9577 % Double Excitation Contribution (+/-): 19.9893 % / 72.0530 % ||T1||/||T2|| : 0.2940 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 | | 0.278977 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.205985 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.205985 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.391907 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.554268 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.554268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.056419 Printed all double excitations greater than 0.191877 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193804 5.273681 2 0.367735 10.006573 3 0.368672 10.032062 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193728 5.271612 2 0.367635 10.003870 3 0.368571 10.029326 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193731 5.271689 2 0.367639 10.003966 3 0.368574 10.029421 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.701683355225370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0892 % Double Excitation Contribution (+/-): 0.0447 % / 99.8661 % ||T1||/||T2|| : 0.0299 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 | | -0.020838 | | 3 3 | 1 1 | 18 | | 0.020838 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.981782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.005973 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0093 % Double Excitation Contribution (+/-): 14.9169 % / 84.0737 % ||T1||/||T2|| : 0.1010 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 | | 0.068857 | | 3 3 | 1 1 | 18 | | -0.068857 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.263872 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.213143 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.263872 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.213143 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.856755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.020093 Printed all double excitations greater than 0.198988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0359 % Double Excitation Contribution (+/-): 18.7476 % / 73.2165 % ||T1||/||T2|| : 0.2956 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 | | 0.280253 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.200053 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.200053 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.379655 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.561472 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.561472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.056695 Printed all double excitations greater than 0.191796 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.367639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193757 5.272399 2 0.367672 10.004855 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.702586126206938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0892 % Double Excitation Contribution (+/-): 0.0447 % / 99.8661 % ||T1||/||T2|| : 0.0299 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 | | -0.020838 | | 3 3 | 1 1 | 18 | | 0.020838 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.981782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.005973 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0093 % Double Excitation Contribution (+/-): 14.9169 % / 84.0737 % ||T1||/||T2|| : 0.1010 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 | | 0.068857 | | 3 3 | 1 1 | 18 | | -0.068857 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.263872 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.213143 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.263872 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.213143 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.856755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.020093 Printed all double excitations greater than 0.198988 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198314 5.396386 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198200 5.393305 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198203 5.393381 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.872054663539927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0890 % Double Excitation Contribution (+/-): 0.0444 % / 99.8666 % ||T1||/||T2|| : 0.0298 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 | | -0.020809 | | 3 3 | 1 1 | 18 | | 0.020809 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.981846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005966 Printed all double excitations greater than 0.199911 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.443000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2737727540 7.4497355956 2 0.3291701365 8.9571750539 3 0.3759519250 10.2301722756 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.796485036847400 @@ 2 2 -108.741087654388934 @@ 2 3 -108.694305865858567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8575 % Double Excitation Contribution : 92.1425 % ||T1||/||T2|| : 0.2920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.058893 | | 6 5 | 1 2 | 16 | | 0.271311 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.713613 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.223428 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.567220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.056062 Printed all double excitations greater than 0.191982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0103 % Double Excitation Contribution : 99.9897 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.007187 | | 4 3 | 1 1 | 12 | | -0.007187 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492101 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492101 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.492101 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.492101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.002033 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1235 % Double Excitation Contribution : 98.8765 % ||T1||/||T2|| : 0.1066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.027432 | | 6 5 | 1 2 | 16 | | 0.100425 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.420540 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.832807 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.235992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.021199 Printed all double excitations greater than 0.198873 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= 0.375952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276586 7.526276 2 0.331851 9.030115 3 0.378702 10.305011 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= 0.378702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276475 7.523269 2 0.331744 9.027206 3 0.378593 10.302044 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= 0.378593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276480 7.523398 2 0.331748 9.027322 3 0.378597 10.302161 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.691660326390888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0641 % Double Excitation Contribution : 91.9359 % ||T1||/||T2|| : 0.2962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.059320 | | 6 5 | 1 2 | 16 | | 0.274967 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.713156 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222683 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.566459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.056795 Printed all double excitations greater than 0.191766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0103 % Double Excitation Contribution : 99.9897 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.007177 | | 4 3 | 1 1 | 12 | | -0.007177 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491932 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491932 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491932 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.491932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.002030 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1862 % Double Excitation Contribution : 98.8138 % ||T1||/||T2|| : 0.1096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.027506 | | 6 5 | 1 2 | 16 | | 0.103432 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.418421 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.832871 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.237644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.021783 Printed all double excitations greater than 0.198810 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= 0.331748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278342 7.574074 2 0.333531 9.075841 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= 0.333531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278274 7.572231 2 0.333464 9.074024 Converged root to diff. 0.000067 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.736793538310906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2009 % Double Excitation Contribution : 91.7991 % ||T1||/||T2|| : 0.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.059609 | | 6 5 | 1 2 | 16 | | 0.277359 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.712818 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222232 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.565962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.057275 Printed all double excitations greater than 0.191624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0103 % Double Excitation Contribution : 99.9897 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.007177 | | 4 3 | 1 1 | 12 | | -0.007177 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491821 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491821 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491821 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.491821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.002030 Printed all double excitations greater than 0.199990 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280372 7.629314 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280296 7.627254 Converged root to diff. 0.000076 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.789961353107927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3562 % Double Excitation Contribution : 91.6438 % ||T1||/||T2|| : 0.3020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.059934 | | 6 5 | 1 2 | 16 | | 0.280050 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.712483 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.221711 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.565343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.057814 Printed all double excitations greater than 0.191462 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.371823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2373980282 6.4599289562 2 0.2861782719 7.7873069091 3 0.3091711646 8.4129753471 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.832859762652461 @@ 2 2 -108.784079518964106 @@ 2 3 -108.761086626238594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4327 % Double Excitation Contribution (+/-): 4.8034 % / 93.7639 % ||T1||/||T2|| : 0.1206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.085172 | | 6 5 | 1 2 | 16 | | 0.078963 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.646871 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.210707 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.023939 Printed all double excitations greater than 0.198562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.2035 % Double Excitation Contribution (+/-): 30.8079 % / 49.9886 % ||T1||/||T2|| : 0.4875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.434279 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.200544 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.548718 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.565718 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.346330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.087644 Printed all double excitations greater than 0.179774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0875 % Double Excitation Contribution (+/-): 0.0973 % / 99.8152 % ||T1||/||T2|| : 0.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.020913 | | 4 3 | 1 1 | 12 | | -0.020913 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.493903 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.493903 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493903 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.493903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.005915 Printed all double excitations greater than 0.199913 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= 0.309171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239922 6.528612 2 0.289096 7.866694 3 0.311692 8.481565 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= 0.311692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239823 6.525915 2 0.288986 7.863702 3 0.311593 8.478881 Converged root to diff. 0.000099 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.758664629302928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3678 % Double Excitation Contribution (+/-): 4.8243 % / 93.8078 % ||T1||/||T2|| : 0.1178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.085647 | | 6 5 | 1 2 | 16 | | 0.074200 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.647114 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.211240 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.023391 Printed all double excitations greater than 0.198627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8278 % Double Excitation Contribution (+/-): 30.5105 % / 49.6617 % ||T1||/||T2|| : 0.4973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.441299 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.201013 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.546065 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.563834 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.344585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.089057 Printed all double excitations greater than 0.179078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0879 % Double Excitation Contribution (+/-): 0.0971 % / 99.8150 % ||T1||/||T2|| : 0.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.020966 | | 4 3 | 1 1 | 12 | | -0.020966 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.493878 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.493878 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493878 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.493878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.005930 Printed all double excitations greater than 0.199912 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= 0.288986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240706 6.549949 2 0.289995 7.891171 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= 0.289995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240667 6.548877 2 0.289958 7.890171 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.780299348146173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3487 % Double Excitation Contribution (+/-): 4.8299 % / 93.8214 % ||T1||/||T2|| : 0.1169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.085839 | | 6 5 | 1 2 | 16 | | 0.072668 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.647184 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.211384 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.023226 Printed all double excitations greater than 0.198647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0377 % Double Excitation Contribution (+/-): 30.4124 % / 49.5498 % ||T1||/||T2|| : 0.5006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.443633 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.201156 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.545186 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.563186 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.344007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.089527 Printed all double excitations greater than 0.178843 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242525 6.599441 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242456 6.597568 Converged root to diff. 0.000069 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.827801614309806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3075 % Double Excitation Contribution (+/-): 4.8394 % / 93.8531 % ||T1||/||T2|| : 0.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.086181 | | 6 5 | 1 2 | 16 | | 0.069351 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.647347 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.211635 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.670099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.022869 Printed all double excitations greater than 0.198688 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.443000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2737727537 7.4497355872 2 0.3291701363 8.9571750491 3 0.3759519241 10.2301722502 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.796485037158106 @@ 3 2 -108.741087654566940 @@ 3 3 -108.694305866793457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.8575 % Double Excitation Contribution : 92.1425 % ||T1||/||T2|| : 0.2920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.058893 | | 7 5 | 1 2 | 16 | | 0.271311 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.223428 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.713613 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.567220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.056062 Printed all double excitations greater than 0.191982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0103 % Double Excitation Contribution : 99.9897 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.007187 | | 4 2 | 1 1 | 7 | | -0.007187 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.492101 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.492100 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.492101 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.492101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.002033 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1235 % Double Excitation Contribution : 98.8765 % ||T1||/||T2|| : 0.1066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.027432 | | 7 5 | 1 2 | 16 | | -0.100425 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.420540 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.235992 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.832807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.021199 Printed all double excitations greater than 0.198873 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= 0.375952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276586 7.526276 2 0.331851 9.030115 3 0.378702 10.305011 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= 0.378702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276475 7.523269 2 0.331744 9.027206 3 0.378593 10.302044 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= 0.378593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276480 7.523398 2 0.331748 9.027322 3 0.378597 10.302161 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.691660326451327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0641 % Double Excitation Contribution : 91.9359 % ||T1||/||T2|| : 0.2962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.059320 | | 7 5 | 1 2 | 16 | | 0.274967 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222683 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.713156 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.566459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.056795 Printed all double excitations greater than 0.191766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0103 % Double Excitation Contribution : 99.9897 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.007177 | | 4 2 | 1 1 | 7 | | -0.007177 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.491932 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.491932 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491932 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.491932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.002030 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1862 % Double Excitation Contribution : 98.8138 % ||T1||/||T2|| : 0.1096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.027506 | | 7 5 | 1 2 | 16 | | -0.103432 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.418421 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.237644 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.832871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.021783 Printed all double excitations greater than 0.198810 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= 0.331748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278342 7.574074 2 0.333531 9.075841 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= 0.333531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278274 7.572231 2 0.333464 9.074024 Converged root to diff. 0.000067 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.736793538289390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2009 % Double Excitation Contribution : 91.7991 % ||T1||/||T2|| : 0.2989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.059609 | | 7 5 | 1 2 | 16 | | 0.277359 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222232 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.712818 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.565962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.057275 Printed all double excitations greater than 0.191624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0103 % Double Excitation Contribution : 99.9897 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.007177 | | 4 2 | 1 1 | 7 | | -0.007177 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.491821 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.491821 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491821 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.491821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.002030 Printed all double excitations greater than 0.199990 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280372 7.629314 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280296 7.627254 Converged root to diff. 0.000076 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.789961353107628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3562 % Double Excitation Contribution : 91.6438 % ||T1||/||T2|| : 0.3020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.059934 | | 7 5 | 1 2 | 16 | | 0.280050 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.221711 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.712483 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.565343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.057814 Printed all double excitations greater than 0.191462 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.403496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2360626133 6.4235904676 2 0.2846289403 7.7451474531 3 0.3078386279 8.3767151772 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.834195177575580 @@ 3 2 -108.785628850509539 @@ 3 3 -108.762419163003926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4702 % Double Excitation Contribution (+/-): 4.7925 % / 93.7373 % ||T1||/||T2|| : 0.1222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.084896 | | 7 5 | 1 2 | 16 | | 0.081590 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.646725 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.210425 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.024250 Printed all double excitations greater than 0.198524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8814 % Double Excitation Contribution (+/-): 30.9582 % / 50.1604 % ||T1||/||T2|| : 0.4825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.430613 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.566705 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.200253 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.550052 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.347254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.086905 Printed all double excitations greater than 0.180132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0872 % Double Excitation Contribution (+/-): 0.0974 % / 99.8154 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.020884 | | 4 2 | 1 1 | 7 | | -0.020884 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.493914 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.493925 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493922 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.493918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.005907 Printed all double excitations greater than 0.199913 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= 0.307839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239975 6.530053 2 0.289156 7.868323 3 0.311744 8.482985 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= 0.311744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239822 6.525877 2 0.288986 7.863719 3 0.311591 8.478834 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= 0.311591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239828 6.526042 2 0.288992 7.863874 3 0.311597 8.478997 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.758660383882031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3680 % Double Excitation Contribution (+/-): 4.8241 % / 93.8079 % ||T1||/||T2|| : 0.1178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.085651 | | 7 5 | 1 2 | 16 | | 0.074203 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.647119 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.211232 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.023392 Printed all double excitations greater than 0.198627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8271 % Double Excitation Contribution (+/-): 30.5111 % / 49.6618 % ||T1||/||T2|| : 0.4973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.441290 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.563841 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.201020 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.546070 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.344563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.089055 Printed all double excitations greater than 0.179079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0879 % Double Excitation Contribution (+/-): 0.0971 % / 99.8150 % ||T1||/||T2|| : 0.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.020963 | | 4 2 | 1 1 | 7 | | -0.020963 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.493877 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.493877 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493877 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.493876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.005929 Printed all double excitations greater than 0.199912 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= 0.288992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240706 6.549942 2 0.289995 7.891165 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= 0.289995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240667 6.548877 2 0.289958 7.890171 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.780299342914020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3487 % Double Excitation Contribution (+/-): 4.8298 % / 93.8215 % ||T1||/||T2|| : 0.1169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.085838 | | 7 5 | 1 2 | 16 | | 0.072672 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.647184 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.211381 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.023227 Printed all double excitations greater than 0.198647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0374 % Double Excitation Contribution (+/-): 30.4127 % / 49.5500 % ||T1||/||T2|| : 0.5006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.443629 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.563188 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.201153 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.545189 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.344007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.089526 Printed all double excitations greater than 0.178844 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242525 6.599441 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242456 6.597554 Converged root to diff. 0.000069 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.827802149013266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3071 % Double Excitation Contribution (+/-): 4.8391 % / 93.8538 % ||T1||/||T2|| : 0.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.086195 | | 7 5 | 1 2 | 16 | | 0.069303 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.647336 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.211630 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.670117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.022865 Printed all double excitations greater than 0.198689 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.385559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2696922879 7.3387004646 2 0.3250971445 8.8463433034 3 0.3377148857 9.1896895075 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.800565502953276 @@ 4 2 -108.745160646400834 @@ 4 3 -108.732542905182797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495770 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495770 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495770 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2828 % Double Excitation Contribution : 99.7172 % ||T1||/||T2|| : 0.0533 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 | | 0.036325 | | 3 2 | 1 1 | 4 | | 0.036325 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.278274 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.656355 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.656355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.010636 Printed all double excitations greater than 0.199717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5002 % Double Excitation Contribution : 99.4998 % ||T1||/||T2|| : 0.0709 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 | | -0.048745 | | 3 2 | 1 1 | 4 | | -0.048745 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.673716 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.673716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.014144 Printed all double excitations greater than 0.199499 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270900 7.371563 2 0.326843 8.893850 3 0.339037 9.225661 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270867 7.370666 2 0.326796 8.892580 3 0.339001 9.224685 Converged root to diff. 0.000036 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.731256856324777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495773 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495773 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495773 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2930 % Double Excitation Contribution : 99.7070 % ||T1||/||T2|| : 0.0542 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 | | 0.037002 | | 3 2 | 1 1 | 4 | | 0.037002 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.275379 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.656887 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.656887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.010826 Printed all double excitations greater than 0.199707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5045 % Double Excitation Contribution : 99.4955 % ||T1||/||T2|| : 0.0712 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 | | -0.048969 | | 3 2 | 1 1 | 4 | | -0.048969 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.673902 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.673902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.014206 Printed all double excitations greater than 0.199495 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= 0.326796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271170 7.378912 2 0.327230 8.904386 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= 0.327230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271159 7.378620 2 0.327215 8.903973 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.743042794864351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495775 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495775 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495775 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2944 % Double Excitation Contribution : 99.7056 % ||T1||/||T2|| : 0.0543 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 | | 0.037097 | | 3 2 | 1 1 | 4 | | 0.037097 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.275101 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.656956 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.656956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.010852 Printed all double excitations greater than 0.199705 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272515 7.415515 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272483 7.414636 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.797774931957278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495779 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495779 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495779 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.406428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1926625798 5.2426154830 2 0.2446266869 6.6566307659 3 0.3546479839 9.6504625488 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.877595211016711 @@ 4 2 -108.825631103935820 @@ 4 3 -108.715609806973703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0893 % Double Excitation Contribution (+/-): 0.0447 % / 99.8660 % ||T1||/||T2|| : 0.0299 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 | | -0.020857 | | 3 2 | 1 1 | 4 | | -0.020857 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.486786 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494977 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.486786 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.494977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.005978 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2387 % Double Excitation Contribution (+/-): 0.1599 % / 99.6014 % ||T1||/||T2|| : 0.0489 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 | | -0.034356 | | 3 2 | 1 1 | 4 | | 0.034356 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.465101 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.509713 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.465101 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.509713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.009772 Printed all double excitations greater than 0.199761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2418 % Double Excitation Contribution (+/-): 10.0430 % / 88.7152 % ||T1||/||T2|| : 0.1121 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 | | -0.076144 | | 3 2 | 1 1 | 4 | | 0.076144 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.453604 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.422849 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (+) 1118 | -0.214996 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.338657 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.422849 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.338657 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (+) 1220 | 0.214996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.022287 Printed all double excitations greater than 0.198754 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194117 5.282195 2 0.246416 6.705307 3 0.356484 9.700411 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.356484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194066 5.280809 2 0.246354 6.703628 3 0.356423 9.698757 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.713835034740683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0891 % Double Excitation Contribution (+/-): 0.0447 % / 99.8662 % ||T1||/||T2|| : 0.0299 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 | | -0.020830 | | 3 2 | 1 1 | 4 | | -0.020830 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.486849 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494934 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.486849 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.494934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005971 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2393 % Double Excitation Contribution (+/-): 0.1570 % / 99.6037 % ||T1||/||T2|| : 0.0490 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 | | -0.034395 | | 3 2 | 1 1 | 4 | | 0.034395 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.465958 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.509148 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.465958 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.509148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.009784 Printed all double excitations greater than 0.199761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2811 % Double Excitation Contribution (+/-): 10.0844 % / 88.6346 % ||T1||/||T2|| : 0.1139 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 | | -0.077380 | | 3 2 | 1 1 | 4 | | 0.077380 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.447700 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.423010 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (+) 1118 | -0.215382 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.341556 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.423010 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.341556 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (+) 1220 | 0.215382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.022637 Printed all double excitations greater than 0.198715 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= 0.246354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196992 5.360423 2 0.249914 6.800499 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= 0.249914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196900 5.357930 2 0.249804 6.797511 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= 0.249804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196903 5.358007 2 0.249807 6.797603 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.820450476465496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0889 % Double Excitation Contribution (+/-): 0.0445 % / 99.8666 % ||T1||/||T2|| : 0.0298 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 | | -0.020803 | | 3 2 | 1 1 | 4 | | -0.020803 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.487078 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494748 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.487078 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.494748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005964 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2410 % Double Excitation Contribution (+/-): 0.1514 % / 99.6077 % ||T1||/||T2|| : 0.0491 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 | | -0.034511 | | 3 2 | 1 1 | 4 | | 0.034511 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.467670 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.507984 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.467670 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.507984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.009817 Printed all double excitations greater than 0.199759 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198236 5.394277 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198203 5.393381 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.872054662850474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0889 % Double Excitation Contribution (+/-): 0.0445 % / 99.8666 % ||T1||/||T2|| : 0.0298 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 | | -0.020798 | | 3 2 | 1 1 | 4 | | -0.020798 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.487149 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494692 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.487149 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.494692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.005963 Printed all double excitations greater than 0.199911 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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= 0.620666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1218175970 3.3148254352 2 0.1310447362 3.5659086660 3 0.4472091744 12.1691806675 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.948440193869544 @@ 5 2 -108.939213054639112 @@ 5 3 -108.623048616434986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1284 % Double Excitation Contribution : 2.8716 % ||T1||/||T2|| : 5.8158 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 | | 0.290828 | | 6 2 | 1 1 | 19 | | -0.659682 | | 7 3 | 1 1 | 22 | | -0.659682 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.038577 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.038577 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063466 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197107 Printed all double excitations greater than 0.033892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8039 % Double Excitation Contribution : 3.1961 % ||T1||/||T2|| : 5.5034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.694740 | | 7 3 | 1 1 | 22 | | -0.694740 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039602 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039602 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.075650 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040455 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.075650 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.040455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196778 Printed all double excitations greater than 0.035756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8625 % Double Excitation Contribution : 8.1375 % ||T1||/||T2|| : 3.3599 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 | | 0.901012 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.136641 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.079301 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.079301 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.093346 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.093346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.191690 Printed all double excitations greater than 0.057053 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= 0.447209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147338 4.009264 2 0.173158 4.711876 3 0.467644 12.725243 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= 0.467644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145705 3.964842 2 0.168437 4.583414 3 0.465434 12.665098 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= 0.465434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145884 3.969707 2 0.168964 4.597733 3 0.465677 12.671711 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= 0.465677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145865 3.969190 2 0.168910 4.596282 3 0.465653 12.671057 Converged root to diff. 0.000024 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.604605004448786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6919 % Double Excitation Contribution : 3.3081 % ||T1||/||T2|| : 5.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.694189 | | 7 3 | 1 1 | 22 | | -0.694189 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039822 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039822 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.075283 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040694 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.075283 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.040694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196664 Printed all double excitations greater than 0.036376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5963 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 | | 0.373682 | | 6 2 | 1 1 | 19 | | -0.638381 | | 7 3 | 1 1 | 22 | | -0.638381 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.039988 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.040421 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.040421 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063929 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5482 % Double Excitation Contribution : 8.4518 % ||T1||/||T2|| : 3.2912 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 | | 0.876391 | | 6 2 | 1 1 | 19 | | 0.213146 | | 7 3 | 1 1 | 22 | | 0.213146 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.138819 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.082933 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.082933 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.098766 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.098766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.191362 Printed all double excitations greater than 0.058144 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= 0.168910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164642 4.480125 2 0.217566 5.920264 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= 0.217566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162143 4.412138 2 0.211776 5.762730 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= 0.211776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162446 4.420372 2 0.212497 5.782345 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= 0.212497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162409 4.419374 2 0.212408 5.779921 Converged root to diff. 0.000089 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.857849595586032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5502 % Double Excitation Contribution : 3.4498 % ||T1||/||T2|| : 5.2903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.693485 | | 7 3 | 1 1 | 22 | | -0.693485 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.044307 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039996 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039996 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.044307 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.074600 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040749 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.074600 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.040749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196520 Printed all double excitations greater than 0.037147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7683 % Double Excitation Contribution : 3.2317 % ||T1||/||T2|| : 5.4720 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 | | 0.467652 | | 6 2 | 1 1 | 19 | | -0.606217 | | 7 3 | 1 1 | 22 | | -0.606217 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050061 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.042916 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.042916 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062945 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196742 Printed all double excitations greater than 0.035954 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164962 4.488840 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164838 4.485473 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.164838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.164844 4.485633 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.905413797525213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5293 % Double Excitation Contribution : 3.4707 % ||T1||/||T2|| : 5.2737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.693377 | | 7 3 | 1 1 | 22 | | -0.693377 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.045546 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040011 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040011 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.045546 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.074466 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040733 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.074466 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.040733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196499 Printed all double excitations greater than 0.037260 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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= 0.290118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0353997976 0.9632774934 2 0.0944185645 2.5692598354 3 0.2790427824 7.5931403625 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.034857993260786 @@ 5 2 -108.975839226350203 @@ 5 3 -108.791215008472079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4849 % Double Excitation Contribution (+/-): 0.1210 % / 0.3941 % ||T1||/||T2|| : 13.8972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697360 | | 7 3 | 1 1 | 22 | | 0.697360 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015201 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4984 % Double Excitation Contribution (+/-): 0.0779 % / 0.4236 % ||T1||/||T2|| : 14.0848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.702729 | | 7 3 | 1 1 | 22 | | -0.702729 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014848 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014848 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014589 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0112 % Double Excitation Contribution (+/-): 0.1281 % / 0.8607 % ||T1||/||T2|| : 10.0067 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 | | 0.978223 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.033169 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.033169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019888 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= 0.279043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035445 0.964513 2 0.094837 2.580650 3 0.279231 7.598267 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= 0.279231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.035444 0.964492 2 0.094830 2.580459 3 0.279228 7.598183 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.791029695734494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4848 % Double Excitation Contribution (+/-): 0.1211 % / 0.3941 % ||T1||/||T2|| : 13.8960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697341 | | 7 3 | 1 1 | 22 | | 0.697341 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015210 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4981 % Double Excitation Contribution (+/-): 0.0779 % / 0.4240 % ||T1||/||T2|| : 14.0798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.702722 | | 7 3 | 1 1 | 22 | | -0.702722 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014845 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014845 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014574 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0113 % Double Excitation Contribution (+/-): 0.1281 % / 0.8606 % ||T1||/||T2|| : 10.0073 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 | | 0.978207 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.033174 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.033174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019886 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= 0.094830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036294 0.987609 2 0.100920 2.746167 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= 0.100920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036272 0.987010 2 0.100747 2.741471 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= 0.100747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036273 0.987027 2 0.100752 2.741604 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 -108.969505678991624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4882 % Double Excitation Contribution (+/-): 0.1199 % / 0.3919 % ||T1||/||T2|| : 13.9428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697015 | | 7 3 | 1 1 | 22 | | 0.697015 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015037 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4938 % Double Excitation Contribution (+/-): 0.0763 % / 0.4299 % ||T1||/||T2|| : 14.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.702610 | | 7 3 | 1 1 | 22 | | -0.702610 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014817 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014817 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014547 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014229 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036530 0.994021 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.036530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.036529 0.993997 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.033729075221473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4890 % Double Excitation Contribution (+/-): 0.1196 % / 0.3914 % ||T1||/||T2|| : 13.9539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.696923 | | 7 3 | 1 1 | 22 | | 0.696923 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014992 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014296 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 0.578984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1590234252 4.3272475203 2 0.3104806960 8.4486095084 3 0.5110631698 13.9067362703 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.911234365703095 @@ 6 2 -108.759777094868070 @@ 6 3 -108.559194621010747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4640 % Double Excitation Contribution : 4.5360 % ||T1||/||T2|| : 4.5876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.974397 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078131 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.105788 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.055569 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.053042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2963 % Double Excitation Contribution : 3.7037 % ||T1||/||T2|| : 5.0990 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 | 10 | | 0.975277 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.054649 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.075910 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.043499 | | 2 1 5 1 | 1 1 2 2 | 19 6 | 731 | 0.042119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.038490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5599 % Double Excitation Contribution : 65.4401 % ||T1||/||T2|| : 0.7267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.566617 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.614169 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.244232 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.400454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.117575 Printed all double excitations greater than 0.161790 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= 0.511063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162797 4.429938 2 0.314221 8.550385 3 0.514900 14.011148 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= 0.514900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162600 4.424578 2 0.314023 8.545004 3 0.514695 14.005574 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= 0.514695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162610 4.424853 2 0.314033 8.545283 3 0.514708 14.005921 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.555549646058410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3548 % Double Excitation Contribution : 4.6452 % ||T1||/||T2|| : 4.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.973778 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078376 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.108526 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.057360 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.053887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195300 Printed all double excitations greater than 0.043106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2951 % Double Excitation Contribution : 3.7049 % ||T1||/||T2|| : 5.0982 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 | 10 | | 0.975147 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.054373 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.075443 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.043247 | | 2 1 5 1 | 1 1 2 2 | 19 6 | 731 | 0.041802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2888 % Double Excitation Contribution : 64.7112 % ||T1||/||T2|| : 0.7385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.572224 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.610102 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.240594 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.400056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.118809 Printed all double excitations greater than 0.160887 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= 0.314033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171199 4.658553 2 0.322892 8.786326 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= 0.322892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170880 4.649889 2 0.322561 8.777331 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= 0.322561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170892 4.650199 2 0.322573 8.777661 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.747684659148092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1144 % Double Excitation Contribution : 4.8856 % ||T1||/||T2|| : 4.4123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.972381 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078788 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.114398 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.061062 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195053 Printed all double excitations greater than 0.044207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2921 % Double Excitation Contribution : 3.7079 % ||T1||/||T2|| : 5.0960 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 | 10 | | 0.974820 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.053650 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.074215 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.042585 | | 2 1 5 1 | 1 1 2 2 | 19 6 | 731 | 0.041007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038512 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175743 4.782197 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175605 4.778442 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175608 4.778545 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.894649471610592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9905 % Double Excitation Contribution : 5.0095 % ||T1||/||T2|| : 4.3545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.971628 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078895 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.117370 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.062876 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194926 Printed all double excitations greater than 0.044764 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 0.595827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1177964689 3.2054049748 2 0.2676011533 7.2817977980 3 0.5152604029 14.0209487921 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.952461321923565 @@ 6 2 -108.802656637539968 @@ 6 3 -108.554997387934506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0244 % Double Excitation Contribution (+/-): 0.1680 % / 0.8076 % ||T1||/||T2|| : 10.0746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.989072 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.022365 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027809 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022844 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.036411 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | -0.019824 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1554 % Double Excitation Contribution (+/-): 0.0855 % / 0.7591 % ||T1||/||T2|| : 10.8349 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 | 10 | | 0.985975 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.027519 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.027078 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.020521 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.025364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7024 % Double Excitation Contribution (+/-): 9.9956 % / 74.3020 % ||T1||/||T2|| : 0.4316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.108336 | | 6 1 | 1 2 | 4 | | 0.372227 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.615661 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.282081 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.550681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.079252 Printed all double excitations greater than 0.183627 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= 0.515260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121770 3.313523 2 0.271288 7.382120 3 0.520764 14.170699 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= 0.520764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121522 3.306776 2 0.271056 7.375796 3 0.520413 14.161152 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= 0.520413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121538 3.307204 2 0.271070 7.376191 3 0.520437 14.161800 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.549821198447361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0127 % Double Excitation Contribution (+/-): 0.1657 % / 0.8216 % ||T1||/||T2|| : 10.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988894 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.022861 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027449 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022937 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.037276 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.020875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1565 % Double Excitation Contribution (+/-): 0.0852 % / 0.7583 % ||T1||/||T2|| : 10.8424 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 | 10 | | 0.985907 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.027329 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.026995 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.020371 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.025186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5597 % Double Excitation Contribution (+/-): 9.5366 % / 72.9037 % ||T1||/||T2|| : 0.4615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.108523 | | 6 1 | 1 2 | 4 | | 0.397043 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.603788 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.275560 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.553743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.083809 Printed all double excitations greater than 0.181593 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= 0.271070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130502 3.551139 2 0.279793 7.613568 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= 0.279793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130257 3.544472 2 0.279548 7.606884 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= 0.279548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130264 3.544664 2 0.279555 7.607071 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.790703053000641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9882 % Double Excitation Contribution (+/-): 0.1598 % / 0.8520 % ||T1||/||T2|| : 9.8911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988452 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023922 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026559 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023099 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.039054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.0844 % / 0.7552 % ||T1||/||T2|| : 10.8678 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 | 10 | | 0.985692 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026796 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.026713 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.019942 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.024695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134130 3.649855 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134041 3.647440 Converged root to diff. 0.000089 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.936216850079163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9795 % Double Excitation Contribution (+/-): 0.1571 % / 0.8634 % ||T1||/||T2|| : 9.8485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988246 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024343 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026156 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023143 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.020748 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.039685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020204 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 0.578984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1590234252 4.3272475203 2 0.3104806960 8.4486095084 3 0.5110631698 13.9067362703 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.911234365703109 @@ 7 2 -108.759777094868070 @@ 7 3 -108.559194621010747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4640 % Double Excitation Contribution : 4.5360 % ||T1||/||T2|| : 4.5876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.974397 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078131 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.105788 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.055569 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.053042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2963 % Double Excitation Contribution : 3.7037 % ||T1||/||T2|| : 5.0990 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 | 11 | | 0.975277 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.054649 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.075910 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.043499 | | 3 1 5 1 | 1 1 2 2 | 19 6 | 911 | 0.042119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.038490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5599 % Double Excitation Contribution : 65.4401 % ||T1||/||T2|| : 0.7267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.566617 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.614169 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.244232 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.400454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.117575 Printed all double excitations greater than 0.161790 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= 0.511063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162797 4.429938 2 0.314221 8.550385 3 0.514900 14.011148 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= 0.514900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162600 4.424578 2 0.314023 8.545004 3 0.514695 14.005574 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= 0.514695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162610 4.424853 2 0.314033 8.545283 3 0.514708 14.005921 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.555549646058410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3548 % Double Excitation Contribution : 4.6452 % ||T1||/||T2|| : 4.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.973778 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078376 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.108526 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.057360 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.053887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195300 Printed all double excitations greater than 0.043106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2951 % Double Excitation Contribution : 3.7049 % ||T1||/||T2|| : 5.0982 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 | 11 | | 0.975147 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.054373 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.075443 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.043247 | | 3 1 5 1 | 1 1 2 2 | 19 6 | 911 | 0.041802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038496 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2888 % Double Excitation Contribution : 64.7112 % ||T1||/||T2|| : 0.7385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.572224 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.610102 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.240594 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.400056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.118809 Printed all double excitations greater than 0.160887 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= 0.314033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171199 4.658553 2 0.322892 8.786326 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= 0.322892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170880 4.649889 2 0.322561 8.777331 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= 0.322561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170892 4.650199 2 0.322573 8.777661 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.747684659148106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1144 % Double Excitation Contribution : 4.8856 % ||T1||/||T2|| : 4.4123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.972381 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078788 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.114398 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.061062 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195053 Printed all double excitations greater than 0.044207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2921 % Double Excitation Contribution : 3.7079 % ||T1||/||T2|| : 5.0960 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 | 11 | | 0.974820 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.053650 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.074215 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.042585 | | 3 1 5 1 | 1 1 2 2 | 19 6 | 911 | 0.041007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038512 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175743 4.782197 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175605 4.778442 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175608 4.778545 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.894649471610592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9905 % Double Excitation Contribution : 5.0095 % ||T1||/||T2|| : 4.3545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.971628 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078895 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.117370 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.062876 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194926 Printed all double excitations greater than 0.044764 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 0.595827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1177964689 3.2054049748 2 0.2676011533 7.2817977980 3 0.5152604029 14.0209487921 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.952461321923565 @@ 7 2 -108.802656637539968 @@ 7 3 -108.554997387934506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0244 % Double Excitation Contribution (+/-): 0.1680 % / 0.8076 % ||T1||/||T2|| : 10.0746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.989072 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027809 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022844 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.022365 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.036411 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | -0.019824 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1554 % Double Excitation Contribution (+/-): 0.0855 % / 0.7591 % ||T1||/||T2|| : 10.8349 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 | 11 | | 0.985975 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.027519 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.027078 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.020521 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.025364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7024 % Double Excitation Contribution (+/-): 9.9956 % / 74.3020 % ||T1||/||T2|| : 0.4316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.108336 | | 7 1 | 1 2 | 4 | | 0.372227 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.615661 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.282081 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.550681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.079252 Printed all double excitations greater than 0.183627 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= 0.515260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121770 3.313523 2 0.271288 7.382120 3 0.520764 14.170699 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= 0.520764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121522 3.306776 2 0.271056 7.375796 3 0.520413 14.161152 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= 0.520413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121538 3.307204 2 0.271070 7.376191 3 0.520437 14.161800 Converged root to diff. -0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.549821198447361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0127 % Double Excitation Contribution (+/-): 0.1657 % / 0.8216 % ||T1||/||T2|| : 10.0143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988894 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027449 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022937 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.022861 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.037276 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.020875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1565 % Double Excitation Contribution (+/-): 0.0852 % / 0.7583 % ||T1||/||T2|| : 10.8424 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 | 11 | | 0.985907 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.027329 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.026995 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.020371 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.025186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5597 % Double Excitation Contribution (+/-): 9.5366 % / 72.9037 % ||T1||/||T2|| : 0.4615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.108523 | | 7 1 | 1 2 | 4 | | 0.397043 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.603788 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.275560 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.553743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.083809 Printed all double excitations greater than 0.181593 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= 0.271070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130502 3.551139 2 0.279793 7.613568 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= 0.279793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130257 3.544472 2 0.279548 7.606884 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= 0.279548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130264 3.544664 2 0.279555 7.607071 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.790703053000641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9882 % Double Excitation Contribution (+/-): 0.1598 % / 0.8520 % ||T1||/||T2|| : 9.8911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988452 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026559 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023099 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023922 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.039054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1604 % Double Excitation Contribution (+/-): 0.0844 % / 0.7552 % ||T1||/||T2|| : 10.8678 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 | 11 | | 0.985692 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.026796 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.026713 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.019942 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.024695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018326 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134130 3.649855 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134041 3.647440 Converged root to diff. 0.000089 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.936216850079163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9795 % Double Excitation Contribution (+/-): 0.1571 % / 0.8634 % ||T1||/||T2|| : 9.8485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988246 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026156 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.023143 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024343 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.020748 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.039685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020204 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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= 0.901006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0536940304 1.4610888903 2 0.0826812879 2.2498722931 3 0.7249977927 19.7281934879 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.016563760485226 @@ 8 2 -108.987576502918998 @@ 8 3 -108.345259998182215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4110 % Double Excitation Contribution : 1.5890 % ||T1||/||T2|| : 7.8698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700596 | | 7 2 | 1 1 | 4 | | -0.700596 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005982 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005981 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007951 | | 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006853 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007951 | | 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006853 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.007878 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.007878 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013051 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013051 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.011884 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014048 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015791 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015451 | | 5 2 1 3 | 3 1 3 1 | 15 6 | 185 | 0.005536 | | 5 2 1 3 | 5 1 3 1 | 17 6 | 187 | -0.005268 | | 5 2 1 3 | 2 2 2 1 | 8 7 | 212 | 0.005268 | | 5 2 1 3 | 4 2 2 1 | 10 7 | 214 | -0.005536 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.011884 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014048 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015451 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015791 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009737 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009737 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022086 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022086 | | 6 3 1 1 | 2 1 3 3 | 8 5 | 394 | 0.005464 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.005968 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005898 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006631 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007205 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005305 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013294 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007205 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006036 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006234 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008036 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006349 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008292 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008036 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024168 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009324 | | 6 7 1 5 | 1 1 1 1 | 1 13 | 547 | 0.005071 | | 6 7 1 5 | 1 1 2 1 | 4 13 | 550 | 0.005071 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008292 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024169 | | 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005116 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006349 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008198 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022086 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022086 | | 7 2 1 1 | 2 1 3 3 | 8 5 | 754 | -0.005464 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.005968 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005898 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006631 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005305 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013294 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007205 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007205 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006036 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006349 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006234 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008036 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008292 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008036 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009324 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024169 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006349 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008292 | | 7 6 1 5 | 1 2 1 1 | 1 14 | 927 | 0.005071 | | 7 6 1 5 | 1 2 2 1 | 4 14 | 930 | -0.005071 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024169 | | 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005116 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008198 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.011884 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.010582 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014048 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007380 | | 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.006950 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011569 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.023020 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008573 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.018802 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007518 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006773 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006665 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.008880 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019142 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009231 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006821 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007089 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.010582 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.008880 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.011884 | | 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.006950 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.023020 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008573 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019142 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007518 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006773 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006665 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007089 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006821 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014048 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.018802 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007380 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011569 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.005042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0277 % Double Excitation Contribution : 2.9723 % ||T1||/||T2|| : 5.7135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.695910 | | 7 2 | 1 1 | 4 | | 0.695910 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.075648 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.038611 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.075648 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.038611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5539 % Double Excitation Contribution : 99.4461 % ||T1||/||T2|| : 0.0746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.036605 | | 7 2 | 1 1 | 4 | | 0.036605 | | 8 1 | 1 3 | 3 | | 0.052079 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.690286 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.690311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.014885 Printed all double excitations greater than 0.199445 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= 0.724998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092920 2.528471 2 0.117573 3.199330 3 0.753248 20.496922 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= 0.753248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088104 2.397432 2 0.113223 3.080965 3 0.749446 20.393453 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= 0.749446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088776 2.415727 2 0.113830 3.097461 3 0.749970 20.407733 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= 0.749970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.088687 2.413307 2 0.113749 3.095268 3 0.749899 20.405776 Converged root to diff. 0.000072 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.320359284065546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3659 % Double Excitation Contribution : 1.6341 % ||T1||/||T2|| : 7.7585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700198 | | 7 2 | 1 1 | 4 | | -0.700198 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005921 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005921 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008236 | | 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006917 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008236 | | 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006917 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.009755 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.005425 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.009755 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.005425 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013218 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013218 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012015 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.012329 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.012669 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.005270 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014191 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016201 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015713 | | 5 2 1 3 | 3 1 3 1 | 15 6 | 185 | 0.005482 | | 5 2 1 3 | 5 1 3 1 | 17 6 | 187 | -0.005215 | | 5 2 1 3 | 2 2 2 1 | 8 7 | 212 | 0.005215 | | 5 2 1 3 | 4 2 2 1 | 10 7 | 214 | -0.005482 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012015 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.012669 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.005270 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.012329 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014191 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015713 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016201 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009796 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009796 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022333 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022333 | | 6 3 1 1 | 2 1 3 3 | 8 5 | 394 | 0.005314 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006105 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005791 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006694 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007405 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.005360 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013450 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007405 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.005257 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006105 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006236 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008492 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006399 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008226 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008492 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024433 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009411 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008226 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024433 | | 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005335 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006399 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008288 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022333 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022333 | | 7 2 1 1 | 2 1 3 3 | 8 5 | 754 | -0.005314 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006105 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005791 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006694 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.005360 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013450 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007405 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007405 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.005257 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006105 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006399 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006236 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008492 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008226 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008492 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009411 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024433 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006399 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008226 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024433 | | 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005335 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008288 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012015 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014191 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007446 | | 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.005734 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011686 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.019951 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008648 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019134 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007664 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006886 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006689 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019622 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009342 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006800 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007066 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012015 | | 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.005734 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.019951 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008648 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019622 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007664 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006886 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006689 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007066 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006800 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014191 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019134 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007446 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011686 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.005113 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9116 % Double Excitation Contribution : 3.0884 % ||T1||/||T2|| : 5.6017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.695277 | | 7 2 | 1 1 | 4 | | 0.695277 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.075838 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.039923 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.075838 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.039923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5352 % Double Excitation Contribution : 99.4648 % ||T1||/||T2|| : 0.0734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.034039 | | 7 2 | 1 1 | 4 | | 0.034038 | | 8 1 | 1 3 | 3 | | 0.053874 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.687678 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.687684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.014631 Printed all double excitations greater than 0.199464 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= 0.113749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146432 3.984619 2 0.167270 4.551649 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= 0.167270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143756 3.911798 2 0.164723 4.482331 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= 0.164723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143886 3.915344 2 0.164847 4.485701 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= 0.164847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143880 3.915175 2 0.164841 4.485541 Converged root to diff. 0.000006 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.905417172226777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0471 % Double Excitation Contribution : 1.9529 % ||T1||/||T2|| : 7.0856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.698516 | | 7 2 | 1 1 | 4 | | -0.698516 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005875 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005875 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008948 | | 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006939 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008948 | | 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006939 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.013267 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.006485 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.013267 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.006485 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013588 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013588 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012151 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.026542 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.006471 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.024802 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.008857 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014325 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016766 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016020 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012151 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.024802 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.008857 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.026542 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.006471 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014325 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016020 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016766 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010014 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010014 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022635 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022635 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006246 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006748 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007721 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013656 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007721 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006196 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006199 | | 6 1 1 3 | 1 2 3 1 | 7 9 | 473 | -0.006085 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009232 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006464 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008085 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009232 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024742 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009520 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008085 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024742 | | 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005710 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006464 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008427 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022635 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022635 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006246 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006748 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013656 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007721 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007721 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006196 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006464 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006199 | | 7 1 1 2 | 2 4 2 1 | 5 10 | 851 | 0.006085 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009232 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008085 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009232 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009520 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024742 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006464 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008085 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024742 | | 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005710 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008427 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012151 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.012789 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014325 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007506 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011759 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013942 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008746 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019377 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007812 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007082 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006687 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.011050 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.007618 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020123 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009507 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006747 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007010 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.012789 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.011050 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012151 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.007618 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013942 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008746 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020123 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007812 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007082 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006687 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007010 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006747 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014325 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019377 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007506 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011759 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.005590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5289 % Double Excitation Contribution : 3.4711 % ||T1||/||T2|| : 5.2734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.693376 | | 7 2 | 1 1 | 4 | | 0.693376 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.074469 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.040736 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.074469 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.040736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196498 Printed all double excitations greater than 0.037262 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144951 3.944331 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144900 3.942919 Converged root to diff. 0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.925358181163773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0385 % Double Excitation Contribution : 1.9615 % ||T1||/||T2|| : 7.0697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.698472 | | 7 2 | 1 1 | 4 | | -0.698472 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005873 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005873 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008963 | | 1 4 5 1 | 1 1 1 2 | 25 2 | 59 | 0.006939 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008963 | | 1 4 5 1 | 3 1 1 2 | 27 2 | 61 | -0.006939 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.013338 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.006506 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.013338 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.006506 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013593 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013593 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012152 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.026799 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.006538 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.025022 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.008919 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014326 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016771 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016019 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012152 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.025022 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.008919 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.026799 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.006538 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014326 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016019 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016771 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010018 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010018 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022639 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022639 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.006247 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006748 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.007727 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013659 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.007727 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006197 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006198 | | 6 1 1 3 | 1 2 3 1 | 7 9 | 473 | -0.006107 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009243 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006464 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.008081 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009243 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024745 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009521 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.008081 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024745 | | 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005717 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006464 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008430 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022639 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022639 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.006247 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006748 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013659 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.007727 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.007727 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006197 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006464 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006198 | | 7 1 1 2 | 2 4 2 1 | 5 10 | 851 | 0.006107 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009243 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.008081 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009243 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009521 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024745 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006464 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.008081 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024745 | | 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005717 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008430 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012152 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013066 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014326 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007506 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.011758 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013823 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008748 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019376 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.007812 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007086 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006686 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.011289 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.007683 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020127 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.009510 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006744 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007007 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013066 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.011289 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012152 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.007683 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013823 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008748 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020127 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.007812 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007086 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006686 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007007 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006744 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014326 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019376 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007506 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.011758 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.009510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.005602 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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= 0.717550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0684887652 1.8636741031 2 0.0993926855 2.7046125533 3 0.6127331499 16.6733171600 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.001769025690223 @@ 8 2 -108.970865105341630 @@ 8 3 -108.457524640962717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5138 % Double Excitation Contribution (+/-): 0.0851 % / 0.4011 % ||T1||/||T2|| : 14.3066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.703118 | | 7 2 | 1 1 | 4 | | 0.703118 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014457 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0395 % Double Excitation Contribution (+/-): 0.1003 % / 0.8602 % ||T1||/||T2|| : 10.1546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702190 | | 7 2 | 1 1 | 4 | | -0.702190 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.038914 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.022422 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.038914 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.022422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0536 % Double Excitation Contribution (+/-): 0.4662 % / 98.4801 % ||T1||/||T2|| : 0.1032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.028705 | | 8 1 | 1 3 | 3 | | -0.096617 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.691570 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.691570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.020529 Printed all double excitations greater than 0.198944 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= 0.612733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077315 2.103854 2 0.108302 2.947045 3 0.618650 16.834318 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= 0.618650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076884 2.092120 2 0.107863 2.935094 3 0.618332 16.825661 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= 0.618332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076907 2.092742 2 0.107886 2.935724 3 0.618349 16.826121 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.451909214547015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5098 % Double Excitation Contribution (+/-): 0.0826 % / 0.4076 % ||T1||/||T2|| : 14.2479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.703005 | | 7 2 | 1 1 | 4 | | 0.703005 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014516 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0392 % Double Excitation Contribution (+/-): 0.0977 % / 0.8631 % ||T1||/||T2|| : 10.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702096 | | 7 2 | 1 1 | 4 | | -0.702096 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.038638 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.022201 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.038638 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.022201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0701 % Double Excitation Contribution (+/-): 0.4689 % / 98.4609 % ||T1||/||T2|| : 0.1040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.029103 | | 8 1 | 1 3 | 3 | | -0.097332 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.691311 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.691311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.020689 Printed all double excitations greater than 0.198927 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= 0.107886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100541 2.735855 2 0.132611 3.608517 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= 0.132611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099805 2.715821 2 0.131819 3.586964 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= 0.131819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099828 2.716461 2 0.131843 3.587640 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.938414451668223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4946 % Double Excitation Contribution (+/-): 0.0766 % / 0.4288 % ||T1||/||T2|| : 14.0312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702631 | | 7 2 | 1 1 | 4 | | 0.702631 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014561 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199494 Printed all double excitations greater than 0.014218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0426 % Double Excitation Contribution (+/-): 0.0913 % / 0.8661 % ||T1||/||T2|| : 10.1709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701806 | | 7 2 | 1 1 | 4 | | -0.701806 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.037434 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.021259 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.037434 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.021259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019570 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.099828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100776 2.742260 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.100776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100749 2.741527 Converged root to diff. 0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.969508539254306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4939 % Double Excitation Contribution (+/-): 0.0763 % / 0.4297 % ||T1||/||T2|| : 14.0216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702613 | | 7 2 | 1 1 | 4 | | 0.702613 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014553 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014228 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5658815021 Total MP2 energy: -109.1378231105 Total CC2 energy: -109.1828566776 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6220944 | 16.92805 | 136533.930 | 82.88 | | ^1Ag | 2 | 0.7598343 | 20.67614 | 166764.351 | 29.33 | | ^1Ag | 3 | 0.7958015 | 21.65486 | 174658.245 | 29.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5653482 | 15.38391 | 124079.578 | 95.06 | | ^3Ag | 2 | 0.8031580 | 21.85504 | 176272.796 | 52.44 | | ^3Ag | 3 | 0.8043694 | 21.88800 | 176538.675 | 46.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4685359 | 12.74951 | 102831.752 | 77.42 | | ^1B3u | 2 | 0.9011024 | 24.52024 | 197769.116 | 60.01 | | ^1B3u | 3 | 0.9541262 | 25.96309 | 209406.494 | 0.55 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4022567 | 10.94596 | 88285.150 | 95.03 | | ^3B3u | 2 | 0.8678148 | 23.61444 | 190463.336 | 75.42 | | ^3B3u | 3 | 0.9540004 | 25.95967 | 209378.882 | 3.91 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4685361 | 12.74952 | 102831.798 | 77.42 | | ^1B2u | 2 | 0.9011024 | 24.52024 | 197769.120 | 60.01 | | ^1B2u | 3 | 0.9541263 | 25.96310 | 209406.509 | 0.55 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4022566 | 10.94596 | 88285.115 | 95.03 | | ^3B2u | 2 | 0.8678148 | 23.61444 | 190463.337 | 75.42 | | ^3B2u | 3 | 0.9540003 | 25.95967 | 209378.859 | 3.91 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7958018 | 21.65487 | 174658.301 | 17.48 | | ^1B1g | 2 | 0.8024946 | 21.83699 | 176127.196 | 16.60 | | ^1B1g | 3 | 0.8629892 | 23.48313 | 189404.232 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8015833 | 21.81219 | 175927.208 | 44.26 | | ^3B1g | 2 | 0.8043695 | 21.88801 | 176538.693 | 46.17 | | ^3B1g | 3 | 0.8629881 | 23.48310 | 189403.995 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2876935 | 7.82854 | 63141.424 | 97.27 | | ^1B1u | 2 | 0.3577236 | 9.73416 | 78511.263 | 96.10 | | ^1B1u | 3 | 0.5271088 | 14.34336 | 115687.000 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1566838 | 4.26358 | 34388.122 | 99.40 | | ^3B1u | 2 | 0.2092612 | 5.69429 | 45927.531 | 99.37 | | ^3B1u | 3 | 0.3532480 | 9.61237 | 77528.969 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2484322 | 6.76018 | 54524.556 | 94.04 | | ^1B2g | 2 | 0.4388378 | 11.94138 | 96313.769 | 97.44 | | ^1B2g | 3 | 0.6897357 | 18.76866 | 151379.478 | 80.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2103477 | 5.72385 | 46165.985 | 98.38 | | ^3B2g | 2 | 0.3905120 | 10.62637 | 85707.482 | 99.27 | | ^3B2g | 3 | 0.6699232 | 18.22954 | 147031.148 | 96.15 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2484322 | 6.76018 | 54524.556 | 94.04 | | ^1B3g | 2 | 0.4388378 | 11.94138 | 96313.769 | 97.44 | | ^1B3g | 3 | 0.6897357 | 18.76866 | 151379.478 | 80.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2103477 | 5.72385 | 46165.985 | 98.38 | | ^3B3g | 2 | 0.3905120 | 10.62637 | 85707.482 | 99.27 | | ^3B3g | 3 | 0.6699232 | 18.22954 | 147031.148 | 96.15 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2559342 | 6.96432 | 56171.056 | 97.88 | | ^1Au | 2 | 0.2876935 | 7.82854 | 63141.422 | 97.27 | | ^1Au | 3 | 1.1143285 | 30.32242 | 244566.837 | 86.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2092601 | 5.69426 | 45927.291 | 99.37 | | ^3Au | 2 | 0.2499799 | 6.80230 | 54864.255 | 99.16 | | ^3Au | 3 | 1.1096059 | 30.19391 | 243530.341 | 96.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5607623153 2 ^1Ag -108.4230223792 3 ^1Ag -108.3870551527 1 ^3Ag -108.6175085191 2 ^3Ag -108.3796987176 3 ^3Ag -108.3784872835 1 ^1B3u -108.7143207387 2 ^1B3u -108.2817542739 3 ^1B3u -108.2287304799 1 ^3B3u -108.7805999333 2 ^3B3u -108.3150418582 3 ^3B3u -108.2288562883 1 ^1B2u -108.7143205290 2 ^1B2u -108.2817542580 3 ^1B2u -108.2287304112 1 ^3B2u -108.7806000934 2 ^3B2u -108.3150418540 3 ^3B2u -108.2288563929 1 ^1B1g -108.3870548971 2 ^1B1g -108.3803621197 3 ^1B1g -108.3198674881 1 ^3B1g -108.3812733312 2 ^3B1g -108.3784871999 3 ^3B1g -108.3198685724 1 ^1B1u -108.8951631773 2 ^1B1u -108.8251330378 3 ^1B1u -108.6557479182 1 ^3B1u -109.0261728646 2 ^3B1u -108.9735954483 3 ^3B1u -108.8296086984 1 ^1B2g -108.9344245198 2 ^1B2g -108.7440188537 3 ^1B2g -108.4931210203 1 ^3B2g -108.9725089694 2 ^3B2g -108.7923446545 3 ^3B2g -108.5129334681 1 ^1B3g -108.9344245198 2 ^1B3g -108.7440188537 3 ^1B3g -108.4931210203 1 ^3B3g -108.9725089694 2 ^3B3g -108.7923446545 3 ^3B3g -108.5129334681 1 ^1Au -108.9269225106 2 ^1Au -108.8951631894 3 ^1Au -108.0685281682 1 ^3Au -108.9735965386 2 ^3Au -108.9328767380 3 ^3Au -108.0732507887 Total SCF energy: -108.5658815021 Total RSTAR energy: -109.1828566776 Total CCSD energy: -109.0237306846 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2409436 | 6.55641 | 52881.011 | 0.55 | | ^1Ag | 2 | 0.3094310 | 8.42004 | 67912.247 | 0.00 | | ^1Ag | 3 | 0.3823899 | 10.40536 | 83924.875 | 2.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2402232 | 6.53681 | 52722.892 | 0.08 | | ^3Ag | 2 | 0.4281193 | 11.64972 | 93961.317 | 2.30 | | ^3Ag | 3 | 0.4367785 | 11.88535 | 95861.798 | 10.22 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3435438 | 9.34830 | 75399.147 | 16.32 | | ^1B3u | 2 | 0.3940502 | 10.72265 | 86484.030 | 0.01 | | ^1B3u | 3 | 0.4430003 | 12.05465 | 97227.319 | 6.17 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3090528 | 8.40975 | 67829.244 | 1.05 | | ^3B3u | 2 | 0.3543687 | 9.64286 | 77774.935 | 60.60 | | ^3B3u | 3 | 0.3718232 | 10.11782 | 81605.762 | 0.11 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3435436 | 9.34830 | 75399.113 | 16.32 | | ^1B2u | 2 | 0.3940502 | 10.72265 | 86484.028 | 0.01 | | ^1B2u | 3 | 0.4430003 | 12.05465 | 97227.320 | 6.17 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3090528 | 8.40976 | 67829.254 | 1.05 | | ^3B2u | 2 | 0.3543687 | 9.64286 | 77774.947 | 60.60 | | ^3B2u | 3 | 0.4034958 | 10.97968 | 88557.085 | 76.64 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3094311 | 8.42005 | 67912.267 | 0.00 | | ^1B1g | 2 | 0.3823903 | 10.40537 | 83924.973 | 1.36 | | ^1B1g | 3 | 0.3855592 | 10.49160 | 84620.461 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2402232 | 6.53681 | 52722.901 | 0.08 | | ^3B1g | 2 | 0.3010237 | 8.19127 | 66067.073 | 0.27 | | ^3B1g | 3 | 0.4064280 | 11.05947 | 89200.643 | 2.99 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2025960 | 5.51292 | 44464.680 | 95.49 | | ^1B1u | 2 | 0.3006991 | 8.18244 | 65995.813 | 95.51 | | ^1B1u | 3 | 0.6206655 | 16.88917 | 136220.338 | 88.04 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0273737 | 0.74488 | 6007.843 | 99.52 | | ^3B1u | 2 | 0.1140836 | 3.10437 | 25038.456 | 99.42 | | ^3B1u | 3 | 0.2901176 | 7.89450 | 63673.446 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1943951 | 5.28976 | 42664.796 | 94.54 | | ^1B2g | 2 | 0.3514976 | 9.56474 | 77144.805 | 96.17 | | ^1B2g | 3 | 0.5789840 | 15.75496 | 127072.307 | 51.12 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1465741 | 3.98848 | 32169.300 | 98.93 | | ^3B2g | 2 | 0.2988315 | 8.13162 | 65585.937 | 99.15 | | ^3B2g | 3 | 0.5958271 | 16.21328 | 130768.924 | 81.17 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1943951 | 5.28976 | 42664.796 | 94.54 | | ^1B3g | 2 | 0.3514976 | 9.56474 | 77144.805 | 96.17 | | ^1B3g | 3 | 0.5789840 | 15.75496 | 127072.307 | 51.12 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1465741 | 3.98848 | 32169.300 | 98.93 | | ^3B3g | 2 | 0.2988315 | 8.13162 | 65585.937 | 99.15 | | ^3B3g | 3 | 0.5958271 | 16.21328 | 130768.924 | 81.17 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1796722 | 4.88913 | 39433.483 | 97.09 | | ^1Au | 2 | 0.2025964 | 5.51293 | 44464.772 | 95.49 | | ^1Au | 3 | 0.9010064 | 24.51763 | 197748.043 | 0.53 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1140828 | 3.10435 | 25038.271 | 99.42 | | ^3Au | 2 | 0.1546616 | 4.20856 | 33944.297 | 99.02 | | ^3Au | 3 | 0.7175497 | 19.52552 | 157483.947 | 1.51 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7827870673 2 ^1Ag -108.7142997155 3 ^1Ag -108.6413408161 1 ^3Ag -108.7835075087 2 ^3Ag -108.5956114204 3 ^3Ag -108.5869521901 1 ^1B3u -108.6801868891 2 ^1B3u -108.6296804463 3 ^1B3u -108.5807304209 1 ^3B3u -108.7146779062 2 ^3B3u -108.6693620015 3 ^3B3u -108.6519074724 1 ^1B2u -108.6801870461 2 ^1B2u -108.6296804572 3 ^1B2u -108.5807304156 1 ^3B2u -108.7146778626 2 ^3B2u -108.6693619475 3 ^3B2u -108.6202349106 1 ^1B1g -108.7142996275 2 ^1B1g -108.6413403690 3 ^1B1g -108.6381714897 1 ^3B1g -108.7835074698 2 ^3B1g -108.7227069489 3 ^3B1g -108.6173026482 1 ^1B1u -108.8211346960 2 ^1B1u -108.7230316327 3 ^1B1u -108.4030651512 1 ^3B1u -108.9963569392 2 ^3B1u -108.9096470829 3 ^3B1u -108.7336131144 1 ^1B2g -108.8293355689 2 ^1B2g -108.6722330863 3 ^1B2g -108.4447466491 1 ^3B2g -108.8771565668 2 ^3B2g -108.7248991661 3 ^3B2g -108.4279036217 1 ^1B3g -108.8293355689 2 ^1B3g -108.6722330863 3 ^1B3g -108.4447466491 1 ^3B3g -108.8771565668 2 ^3B3g -108.7248991661 3 ^3B3g -108.4279036217 1 ^1Au -108.8440585154 2 ^1Au -108.8211342742 3 ^1Au -108.1227242952 1 ^3Au -108.9096479285 2 ^3Au -108.8690690849 3 ^3Au -108.3061810177 Total SCF energy: -108.5658815021 Total RSTAR energy: -109.0237306846 Total CC3 energy: -109.0702577909 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1954353 | 5.31806 | 42893.088 | 0.43 | | ^1Ag | 2 | 0.2724843 | 7.41467 | 59803.385 | 0.00 | | ^1Ag | 3 | 0.3272144 | 8.90396 | 71815.260 | 0.56 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1982031 | 5.39338 | 43500.558 | 0.09 | | ^3Ag | 2 | 0.3676717 | 10.00485 | 80694.602 | 1.01 | | ^3Ag | 3 | 0.3685744 | 10.02942 | 80892.738 | 8.04 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2802964 | 7.62725 | 61517.957 | 8.36 | | ^1B3u | 2 | 0.3334643 | 9.07402 | 73186.943 | 0.01 | | ^1B3u | 3 | 0.3785975 | 10.30216 | 83092.538 | 1.19 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2424562 | 6.59757 | 53212.979 | 1.31 | | ^3B3u | 2 | 0.2899584 | 7.89017 | 63638.522 | 20.04 | | ^3B3u | 3 | 0.3115932 | 8.47888 | 68386.794 | 0.09 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2802964 | 7.62725 | 61517.957 | 8.36 | | ^1B2u | 2 | 0.3334643 | 9.07402 | 73186.943 | 0.01 | | ^1B2u | 3 | 0.3785975 | 10.30216 | 83092.538 | 1.19 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2424556 | 6.59755 | 53212.862 | 1.31 | | ^3B2u | 2 | 0.2899584 | 7.89017 | 63638.523 | 20.04 | | ^3B2u | 3 | 0.3115974 | 8.47900 | 68387.725 | 0.09 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2724829 | 7.41464 | 59803.074 | 0.00 | | ^1B1g | 2 | 0.3272150 | 8.90397 | 71815.390 | 0.29 | | ^1B1g | 3 | 0.3390009 | 9.22468 | 74402.104 | 0.50 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1982031 | 5.39338 | 43500.558 | 0.09 | | ^3B1g | 2 | 0.2498073 | 6.79760 | 54826.368 | 0.24 | | ^3B1g | 3 | 0.3564228 | 9.69876 | 78225.752 | 1.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1648440 | 4.48563 | 36179.074 | 96.53 | | ^1B1u | 2 | 0.2124082 | 5.77992 | 46618.210 | 96.77 | | ^1B1u | 3 | 0.4656528 | 12.67106 | 102198.973 | 91.55 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0365287 | 0.99400 | 8017.126 | 99.49 | | ^3B1u | 2 | 0.1007521 | 2.74160 | 22112.532 | 99.49 | | ^3B1u | 3 | 0.2792281 | 7.59818 | 61283.483 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1756083 | 4.77855 | 38541.571 | 94.99 | | ^1B2g | 2 | 0.3225731 | 8.77766 | 70796.619 | 96.29 | | ^1B2g | 3 | 0.5147081 | 14.00592 | 112965.379 | 35.29 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1340409 | 3.64744 | 29418.586 | 98.98 | | ^3B2g | 2 | 0.2795547 | 7.60707 | 61355.172 | 99.16 | | ^3B2g | 3 | 0.5204366 | 14.16180 | 114222.628 | 17.56 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1756083 | 4.77855 | 38541.571 | 94.99 | | ^1B3g | 2 | 0.3225731 | 8.77766 | 70796.619 | 96.29 | | ^1B3g | 3 | 0.5147081 | 14.00592 | 112965.379 | 35.29 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1340409 | 3.64744 | 29418.586 | 98.98 | | ^3B3g | 2 | 0.2795547 | 7.60707 | 61355.172 | 99.16 | | ^3B3g | 3 | 0.5204366 | 14.16180 | 114222.628 | 17.56 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1448996 | 3.94292 | 31801.788 | 98.04 | | ^1Au | 2 | 0.1648406 | 4.48554 | 36178.334 | 96.53 | | ^1Au | 3 | 0.7498985 | 20.40578 | 164583.697 | 0.54 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1007493 | 2.74153 | 22111.905 | 99.49 | | ^3Au | 2 | 0.1318433 | 3.58764 | 28936.268 | 99.04 | | ^3Au | 3 | 0.6183486 | 16.82612 | 135711.825 | 1.07 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8748225016 2 ^1Ag -108.7977735184 3 ^1Ag -108.7430433853 1 ^3Ag -108.8720546635 2 ^3Ag -108.7025861262 3 ^3Ag -108.7016833552 1 ^1B3u -108.7899613531 2 ^1B3u -108.7367935383 3 ^1B3u -108.6916603264 1 ^3B3u -108.8278016143 2 ^3B3u -108.7802993481 3 ^3B3u -108.7586646293 1 ^1B2u -108.7899613531 2 ^1B2u -108.7367935383 3 ^1B2u -108.6916603265 1 ^3B2u -108.8278021490 2 ^3B2u -108.7802993429 3 ^3B2u -108.7586603839 1 ^1B1g -108.7977749320 2 ^1B1g -108.7430427949 3 ^1B1g -108.7312568563 1 ^3B1g -108.8720546629 2 ^3B1g -108.8204504765 3 ^3B1g -108.7138350347 1 ^1B1u -108.9054137975 2 ^1B1u -108.8578495956 3 ^1B1u -108.6046050044 1 ^3B1u -109.0337290752 2 ^3B1u -108.9695056790 3 ^3B1u -108.7910296957 1 ^1B2g -108.8946494716 2 ^1B2g -108.7476846591 3 ^1B2g -108.5555496461 1 ^3B2g -108.9362168501 2 ^3B2g -108.7907030530 3 ^3B2g -108.5498211984 1 ^1B3g -108.8946494716 2 ^1B3g -108.7476846591 3 ^1B3g -108.5555496461 1 ^3B3g -108.9362168501 2 ^3B3g -108.7907030530 3 ^3B3g -108.5498211984 1 ^1Au -108.9253581812 2 ^1Au -108.9054171722 3 ^1Au -108.3203592841 1 ^3Au -108.9695085393 2 ^3Au -108.9384144517 3 ^3Au -108.4519092145 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1963.571 404.597 Date and time (Linux) : Wed Oct 9 08:36:22 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 32 minutes 44 seconds Total wall time used in DALTON: 6 minutes 45 seconds Date and time (Linux) : Wed Oct 9 08:36:22 2019 Host name : nazare078.cluster