************************************************************************ *************** 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 08:26:04 2019 Host name : nazare086.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 2.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 1.35000000 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 1.3500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000 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: 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.292993 0.000000 1.000000 0.000000 IC 14.292993 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35358.51 MHz ( 1.179433 cm-1) @ Nuclear repulsion energy : 18.148148148148 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: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.673981 -1.238035 -0.527111 Huckel EHT eigenvalues for symmetry : 2 -0.597090 Huckel EHT eigenvalues for symmetry : 3 -0.597090 Huckel EHT eigenvalues for symmetry : 5 -15.675137 -0.850721 -0.312615 Huckel EHT eigenvalues for symmetry : 6 -0.420310 Huckel EHT eigenvalues for symmetry : 7 -0.420310 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:26:04 2019 Host name : nazare086.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 -108.593949576 1.76D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.015107 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.734251853 2.25D-01 -1.40D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010700 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.738103142 6.00D-02 -3.85D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012497 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.738431346 1.22D-02 -3.28D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011945 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.738446079 1.86D-03 -1.47D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012016 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.738446449 2.10D-04 -3.70D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011999 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.738446454 2.89D-05 -4.78D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011999 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.738446454 1.85D-06 -9.21D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011999 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.738446454 1.51D-07 -2.56D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.738446453628 1.51D-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 -15.77267310 -1.26458851 -0.58421635 0.84678324 0.94519356 1.87053048 2.29700498 3.72512250 2 B3u -0.49987460 0.91940106 1.70200711 3 B2u -0.49987460 0.91940106 1.70200711 4 B1g 1.87053048 5 B1u -15.77175452 -0.86913040 0.36296579 0.86256168 1.34158689 2.12233188 3.05018013 4.07029831 6 B2g 0.03522546 1.00558777 2.61961225 7 B3g 0.03522546 1.00558777 2.61961225 8 Au 2.12233188 E(LUMO) : 0.03522546 au (symmetry 7) - E(HOMO) : -0.49987460 au (symmetry 2) ------------------------------------------ gap : 0.53510006 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.738446453628 @ Nuclear repulsion: 18.148148148148 @ Electronic energy: -126.886594601776 @ Final gradient norm: 0.000000150810 Date and time (Linux) : Wed Oct 9 08:26:04 2019 Host name : nazare086.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 0.7071 0.0023 -0.0043 -0.4115 0.0892 -0.0000 0.1676 2 N :s 0.0007 0.6685 0.2068 -1.7493 0.2806 -0.0000 0.7154 3 N :s 0.0012 -0.1140 0.1372 2.2240 -0.1658 0.0000 -0.6734 4 N :pz -0.0016 -0.1985 0.6714 -0.2054 -0.8863 0.0000 -0.5725 5 N :pz 0.0011 0.0487 -0.0573 0.2138 1.1996 -0.0000 0.5917 6 N :dxx -0.0005 -0.0041 0.0024 -0.1008 -0.0178 -0.3449 0.2256 7 N :dyy -0.0005 -0.0041 0.0024 -0.1008 -0.0178 0.3449 0.2256 8 N :dzz -0.0005 0.0160 -0.0216 -0.1529 0.1126 -0.0000 -0.3367 Orbital 8 1 N :s 0.1955 2 N :s 2.1248 3 N :s -0.2749 4 N :pz -0.0270 5 N :pz -0.0391 6 N :dxx -0.5636 7 N :dyy -0.5636 8 N :dzz -0.4693 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6064 -1.0530 0.1514 2 N :px 0.0346 1.1151 -0.0359 3 N :dxz -0.0360 0.0532 0.6343 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6064 -1.0530 0.1514 2 N :py 0.0346 1.1151 -0.0359 3 N :dyz -0.0360 0.0532 0.6343 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6898 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0099 0.0075 -0.0821 0.6176 -0.0000 -0.2600 2 N :s 0.0003 0.7335 -0.3911 -0.3627 2.4041 -0.0000 -0.7229 3 N :s -0.0002 0.0095 -0.8698 -0.1661 -5.1168 0.0000 2.8321 4 N :pz -0.0014 0.2191 0.6023 -0.9928 -0.3029 0.0000 -0.4494 5 N :pz 0.0016 -0.0337 0.8493 1.6196 1.9796 -0.0000 -1.2710 6 N :dxx -0.0004 0.0004 -0.0046 -0.0150 0.1207 -0.3629 -0.3466 7 N :dyy -0.0004 0.0004 -0.0046 -0.0150 0.1207 0.3629 -0.3466 8 N :dzz -0.0001 -0.0071 0.0083 -0.1136 0.1145 -0.0000 0.5993 Orbital 8 1 N :s 0.0938 2 N :s 1.7865 3 N :s 1.0978 4 N :pz 0.2679 5 N :pz -0.6441 6 N :dxx -0.5875 7 N :dyy -0.5875 8 N :dzz -0.6921 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6614 -1.0488 0.0346 2 N :px 0.1909 1.4773 -0.3215 3 N :dxz 0.0111 0.0097 0.8507 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6614 -1.0488 0.0346 2 N :py 0.1909 1.4773 -0.3215 3 N :dyz 0.0111 0.0097 0.8507 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7258 Total CPU time used in SIRIUS : 0.08 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:26:04 2019 Host name : nazare086.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 : -109.1863186695639314 Iter. 1: Coupled cluster CC2 energy : -109.1851621050103205 Iter. 2: Coupled cluster CC2 energy : -109.2038558053134523 Iter. 3: Coupled cluster CC2 energy : -109.2081550282053684 Iter. 4: Coupled cluster CC2 energy : -109.2082411255092467 Iter. 5: Coupled cluster CC2 energy : -109.2082729739961451 Iter. 6: Coupled cluster CC2 energy : -109.2082735457222213 Iter. 7: Coupled cluster CC2 energy : -109.2082737700167456 Iter. 8: Coupled cluster CC2 energy : -109.2082739418589625 Iter. 9: Coupled cluster CC2 energy : -109.2082738851519110 Iter. 10: Coupled cluster CC2 energy : -109.2082738910600597 CC2 energy converged to within 0.10D-07 is -109.208273891060 Final 2-norm of the CC vector function: 3.21237077D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7384464536 Total MP2 energy: -109.1863186696 Total CC2 energy: -109.2082738911 +--------------------------------------------+ ! 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 0.7376655422 20.0729004873 2 0.9191941630 25.0125455334 3 0.9471626065 25.7736055943 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.470608348859287 @@ 1 2 -108.289079728042694 @@ 1 3 -108.261111284578206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8285 % Double Excitation Contribution : 11.1715 % ||T1||/||T2|| : 2.8198 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 | | -0.932999 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.089044 | | 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.087467 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.166949 | | 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.087467 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.166959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.188498 Printed all double excitations greater than 0.066848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6275 % Double Excitation Contribution : 45.3725 % ||T1||/||T2|| : 1.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.257549 | | 1 1 | 2 3 | 12 | | -0.159356 | | 2 2 | 1 1 | 16 | | 0.462432 | | 3 3 | 1 1 | 18 | | 0.462410 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285482 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.490312 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.147821 Printed all double excitations greater than 0.134718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4372 % Double Excitation Contribution : 36.5628 % ||T1||/||T2|| : 1.3172 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 | | -0.559437 | | 3 3 | 1 1 | 18 | | 0.559435 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.397101 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.397100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.159295 Printed all double excitations greater than 0.120934 -------------------------- 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 0.6811232913 18.5343075751 2 0.9216399014 25.0790974608 3 0.9496855484 25.8422583362 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.527150599715412 @@ 1 2 -108.286633989640194 @@ 1 3 -108.258588342657049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6587 % Double Excitation Contribution (+/-): 1.0952 % / 2.2461 % ||T1||/||T2|| : 5.3785 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 | | -0.968429 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.043656 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.059835 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.076532 | | 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.043656 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.059835 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.076532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196630 Printed all double excitations greater than 0.036558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1094 % Double Excitation Contribution (+/-): 6.9433 % / 0.9473 % ||T1||/||T2|| : 3.4166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.522846 | | 2 2 | 1 1 | 16 | | -0.540745 | | 3 3 | 1 1 | 18 | | -0.540745 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.246220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.191947 Printed all double excitations greater than 0.056180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5910 % Double Excitation Contribution (+/-): 0.5012 % / 16.9078 % ||T1||/||T2|| : 2.1781 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 | | -0.639268 | | 3 3 | 1 1 | 18 | | 0.639268 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.393031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.181759 Printed all double excitations greater than 0.083448 ******************************************************************************* -------------------------- 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 0.4787097750 13.0263556136 2 0.9764980547 26.5718637474 3 1.0361367864 28.1947161883 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.729564116021947 @@ 2 2 -108.231775836335189 @@ 2 3 -108.172137104680459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0876 % Double Excitation Contribution : 14.9124 % ||T1||/||T2|| : 2.3887 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 | | 0.913923 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.124050 | | 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.091366 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.226264 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.184563 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.095528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.184486 Printed all double excitations greater than 0.077233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5004 % Double Excitation Contribution : 16.4996 % ||T1||/||T2|| : 2.2496 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 | | -0.886779 | | 6 5 | 1 2 | 16 | | 0.204372 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.229091 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.205373 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.118003 | | 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.101075 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | -0.082276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.182757 Printed all double excitations greater than 0.081239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6163 % Double Excitation Contribution : 6.3837 % ||T1||/||T2|| : 3.8295 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 | | 0.958342 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.060888 | | 5 5 2 1 | 4 6 1 3 | 13 18 | 1073 | -0.065844 | | 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.114815 | | 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.107299 | | 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.057075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.193511 Printed all double excitations greater than 0.050532 ******************************************************************************* -------------------------- 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 0.3939930972 10.7210975442 2 0.9511560618 25.8822730404 3 1.0067820118 27.3959321401 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.814280793853342 @@ 2 2 -108.257117829290792 @@ 2 3 -108.201491879211744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9189 % Double Excitation Contribution (+/-): 0.7837 % / 2.2974 % ||T1||/||T2|| : 5.6086 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 | | 0.977815 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.045025 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.063713 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.063153 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.082322 | | 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3086 % Double Excitation Contribution (+/-): 2.0998 % / 5.5916 % ||T1||/||T2|| : 3.4643 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 | | 0.261222 | | 2 1 | 1 3 | 5 | | 0.906386 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.156746 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.118696 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.122496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192155 Printed all double excitations greater than 0.055467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8751 % Double Excitation Contribution (+/-): 0.5858 % / 1.5391 % ||T1||/||T2|| : 6.7869 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 | | 0.956945 | | 2 1 | 1 3 | 5 | | -0.211646 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.052268 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.029316 | | 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | 0.037848 | | 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | -0.037911 | | 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | 0.041028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029154 ******************************************************************************* -------------------------- 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 0.4787096809 13.0263530517 2 0.9764980983 26.5718649336 3 1.0361372928 28.1947299693 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.729564210169585 @@ 3 2 -108.231775792744557 @@ 3 3 -108.172136598236165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0877 % Double Excitation Contribution : 14.9123 % ||T1||/||T2|| : 2.3887 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 | | 0.913923 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.091366 | | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.124049 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.184563 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.226264 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.095529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.184486 Printed all double excitations greater than 0.077233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5005 % Double Excitation Contribution : 16.4995 % ||T1||/||T2|| : 2.2496 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 | | 0.886779 | | 7 5 | 1 2 | 16 | | -0.204372 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.205372 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.229090 | | 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.101074 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.118002 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.082276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.182757 Printed all double excitations greater than 0.081239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6165 % Double Excitation Contribution : 6.3835 % ||T1||/||T2|| : 3.8295 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 | | -0.958344 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.060886 | | 7 6 1 2 | 1 2 3 1 | 7 20 | 1107 | 0.065844 | | 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | 0.107299 | | 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | 0.114816 | | 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | -0.057074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.193511 Printed all double excitations greater than 0.050531 ******************************************************************************* -------------------------- 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 0.3939933145 10.7211034580 2 0.9511560708 25.8822732854 3 1.0067831664 27.3959635563 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.814280576525007 @@ 3 2 -108.257117820287561 @@ 3 3 -108.201490724688767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9190 % Double Excitation Contribution (+/-): 0.7837 % / 2.2974 % ||T1||/||T2|| : 5.6086 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 | | 0.977815 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.045025 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.082321 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.063712 | | 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044716 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.063153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3086 % Double Excitation Contribution (+/-): 2.0999 % / 5.5915 % ||T1||/||T2|| : 3.4643 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 | | 0.261222 | | 3 1 | 1 3 | 5 | | 0.906387 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.122493 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.156746 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.118699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.192155 Printed all double excitations greater than 0.055467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8752 % Double Excitation Contribution (+/-): 0.5853 % / 1.5395 % ||T1||/||T2|| : 6.7870 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 | | -0.956940 | | 3 1 | 1 3 | 5 | | 0.211663 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052265 | | 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | -0.041026 | | 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | -0.037846 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.029264 | | 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | -0.037909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197864 Printed all double excitations greater than 0.029153 ******************************************************************************* -------------------------- 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 0.9471623018 25.7735973025 2 0.9553302470 25.9958583998 3 1.0702000583 29.1216249683 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.261111589295965 @@ 4 2 -108.252943644014195 @@ 4 3 -108.138073832746656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.1324 % Double Excitation Contribution : 51.8676 % ||T1||/||T2|| : 0.9633 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 | | -0.487294 | | 3 2 | 1 1 | 4 | | -0.487308 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.370432 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.321371 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.370422 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.321362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.138755 Printed all double excitations greater than 0.144038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.7029 % Double Excitation Contribution : 51.2971 % ||T1||/||T2|| : 0.9744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.490361 | | 3 2 | 1 1 | 4 | | -0.490341 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.345561 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.345563 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.345579 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.345577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.139575 Printed all double excitations greater than 0.143244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0002 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 | -0.683173 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.729235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 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 0.9496864929 25.8422840381 2 0.9541662694 25.9641849556 3 1.0701996172 29.1216129636 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.258587398131240 @@ 4 2 -108.254107621705515 @@ 4 3 -108.138074273909368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5909 % Double Excitation Contribution (+/-): 0.5011 % / 16.9080 % ||T1||/||T2|| : 2.1781 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 | | 0.639194 | | 3 2 | 1 1 | 4 | | 0.639340 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.212799 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.180284 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.212743 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.180242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.181759 Printed all double excitations greater than 0.083448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6988 % Double Excitation Contribution (+/-): 0.4993 % / 20.8019 % ||T1||/||T2|| : 1.9221 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 | | -0.623517 | | 3 2 | 1 1 | 4 | | 0.623150 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.250551 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.184167 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.250679 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.184275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.177425 Printed all double excitations greater than 0.092306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0002 % Double Excitation Contribution (+/-): 0.0000 % / 99.9998 % ||T1||/||T2|| : 0.0013 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 | | -0.000567 | | 2 3 | 2 1 | 7 | | -0.000683 | | 3 2 | 1 1 | 4 | | 0.000568 | | 3 2 | 2 1 | 5 | | 0.000684 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.426008 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.567531 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.422711 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.563684 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000251 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 0.2827525976 7.6940895691 2 0.4149358275 11.2909782255 3 0.6446322231 17.5413350969 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.925521293479562 @@ 5 2 -108.793338063527784 @@ 5 3 -108.563641667959871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6561 % Double Excitation Contribution : 2.3439 % ||T1||/||T2|| : 6.4547 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 | | -0.696016 | | 7 3 | 1 1 | 22 | | 0.696016 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.037235 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.036452 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.036452 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.037235 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.042165 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.042165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197642 Printed all double excitations greater than 0.030620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0038 % Double Excitation Contribution : 2.9962 % ||T1||/||T2|| : 5.6900 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 | | -0.554956 | | 6 2 | 1 1 | 19 | | 0.563807 | | 7 3 | 1 1 | 22 | | 0.563807 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.043706 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.055801 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.055801 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037431 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0986 % Double Excitation Contribution : 5.9014 % ||T1||/||T2|| : 3.9931 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 | | 0.836146 | | 6 2 | 1 1 | 19 | | 0.297408 | | 7 3 | 1 1 | 22 | | 0.297408 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.058154 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.088088 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.107170 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.107170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.194009 Printed all double excitations greater than 0.048585 ******************************************************************************* -------------------------- 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 0.1635675013 4.4508981208 2 0.2115658585 5.7569998613 3 0.4748434718 12.9211481497 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.044706389808070 @@ 5 2 -108.996708032560448 @@ 5 3 -108.733430419300007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4921 % Double Excitation Contribution (+/-): 0.1786 % / 0.3292 % ||T1||/||T2|| : 13.9966 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 | | 0.698238 | | 7 3 | 1 1 | 22 | | 0.698238 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.015168 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.015168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4645 % Double Excitation Contribution (+/-): 0.1341 % / 0.4015 % ||T1||/||T2|| : 13.6286 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 | | 0.700627 | | 7 3 | 1 1 | 22 | | -0.700627 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.015481 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.015659 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.015659 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.015481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6367 % Double Excitation Contribution (+/-): 0.4526 % / 0.9107 % ||T1||/||T2|| : 8.5061 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 | | 0.977031 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046243 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046243 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037473 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023352 ******************************************************************************* -------------------------- 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 0.2477759428 6.7423263788 2 0.5599100595 15.2359277512 3 0.8044867940 21.8911992430 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.960497948213117 @@ 6 2 -108.648363831591126 @@ 6 3 -108.403787097072524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5468 % Double Excitation Contribution : 5.4532 % ||T1||/||T2|| : 4.1639 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 | | 0.966727 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080229 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.128074 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.194470 Printed all double excitations greater than 0.046704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7762 % Double Excitation Contribution : 2.2238 % ||T1||/||T2|| : 6.6308 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 | | 0.974010 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.032983 | | 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.038354 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.041225 | | 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.032371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0904 % Double Excitation Contribution : 15.9096 % ||T1||/||T2|| : 2.2990 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 | | 0.891946 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.278087 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.184847 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.183402 Printed all double excitations greater than 0.079774 ******************************************************************************* -------------------------- 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 0.2076528047 5.6505202512 2 0.5063308829 13.7779641931 3 0.7783010039 21.1786476474 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.000621086349980 @@ 6 2 -108.701943008119613 @@ 6 3 -108.429972887186580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5420 % Double Excitation Contribution (+/-): 0.4623 % / 0.9957 % ||T1||/||T2|| : 8.2211 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 | | 0.985524 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024544 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.029075 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.024610 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.040604 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052058 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.040615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4099 % Double Excitation Contribution (+/-): 0.1314 % / 0.4587 % ||T1||/||T2|| : 12.9793 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 | | 0.972842 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018098 | | 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.015994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4060 % Double Excitation Contribution (+/-): 0.4065 % / 2.1875 % ||T1||/||T2|| : 6.1278 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 | | 0.960492 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.038301 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.038935 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.090627 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.039936 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.047615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032212 ******************************************************************************* -------------------------- 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 0.2477759428 6.7423263788 2 0.5599100595 15.2359277512 3 0.8044867940 21.8911992430 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.960497948213117 @@ 7 2 -108.648363831591126 @@ 7 3 -108.403787097072524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5468 % Double Excitation Contribution : 5.4532 % ||T1||/||T2|| : 4.1639 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 | | 0.966727 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080229 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.128074 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.194470 Printed all double excitations greater than 0.046704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7762 % Double Excitation Contribution : 2.2238 % ||T1||/||T2|| : 6.6308 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 | | 0.974010 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.032983 | | 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.038354 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.041225 | | 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.032371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0904 % Double Excitation Contribution : 15.9096 % ||T1||/||T2|| : 2.2990 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 | | 0.891946 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.278087 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.184847 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.183402 Printed all double excitations greater than 0.079774 ******************************************************************************* -------------------------- 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 0.2076528047 5.6505202512 2 0.5063308829 13.7779641931 3 0.7783010039 21.1786476474 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.000621086349980 @@ 7 2 -108.701943008119613 @@ 7 3 -108.429972887186580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5420 % Double Excitation Contribution (+/-): 0.4623 % / 0.9957 % ||T1||/||T2|| : 8.2211 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 | | 0.985524 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.029075 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.024610 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024544 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.040604 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.040615 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4099 % Double Excitation Contribution (+/-): 0.1314 % / 0.4587 % ||T1||/||T2|| : 12.9793 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 | | 0.972842 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018098 | | 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.015994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4060 % Double Excitation Contribution (+/-): 0.4065 % / 2.1875 % ||T1||/||T2|| : 6.1278 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 | | 0.960492 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.038301 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.038935 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.039936 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.090627 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.047615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197389 Printed all double excitations greater than 0.032212 ******************************************************************************* -------------------------- 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. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2551391462 6.9426893354 2 0.2827522457 7.6940799929 3 1.1387633462 30.9873269389 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.953134744818001 @@ 8 2 -108.925521645399186 @@ 8 3 -108.069510544815600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1662 % Double Excitation Contribution : 1.8338 % ||T1||/||T2|| : 7.3165 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 | | -0.697232 | | 7 2 | 1 1 | 4 | | 0.697234 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.032685 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.031388 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.031382 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.032691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.027084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6561 % Double Excitation Contribution : 2.3439 % ||T1||/||T2|| : 6.4548 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 | | 0.695998 | | 7 2 | 1 1 | 4 | | 0.696035 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.035045 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.035038 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.042166 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.042159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197642 Printed all double excitations greater than 0.030620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8999 % Double Excitation Contribution : 9.1001 % ||T1||/||T2|| : 3.1605 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 | | 0.670952 | | 7 2 | 2 1 | 5 | | 0.670980 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.101240 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.118595 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.118599 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.101234 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.067200 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.067200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.190683 Printed all double excitations greater than 0.060333 ******************************************************************************* -------------------------- 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. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2115590475 5.7568145257 2 0.2501249401 6.8062458466 3 1.1305874151 30.7648485366 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.996714843521090 @@ 8 2 -108.958148950921839 @@ 8 3 -108.077686475911122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4642 % Double Excitation Contribution (+/-): 0.1341 % / 0.4016 % ||T1||/||T2|| : 13.6253 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 | | 0.700624 | | 7 2 | 1 1 | 4 | | 0.700628 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.016781 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.016780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2750 % Double Excitation Contribution (+/-): 0.1618 % / 0.5632 % ||T1||/||T2|| : 11.7016 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 | | -0.701077 | | 7 2 | 1 1 | 4 | | 0.701080 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.018852 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.018850 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.020893 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.020893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6853 % Double Excitation Contribution (+/-): 0.4217 % / 1.8930 % ||T1||/||T2|| : 6.4964 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 | | 0.694208 | | 7 2 | 2 1 | 5 | | 0.694245 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.045067 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.053886 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.053886 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.045066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197672 Printed all double excitations greater than 0.030428 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 : -109.2082738910600597 Iter. 1: Coupled cluster CCSD energy : -109.0828629323759316 Iter. 2: Coupled cluster CCSD energy : -109.1256375156831098 Iter. 3: Coupled cluster CCSD energy : -109.1313074080862719 Iter. 4: Coupled cluster CCSD energy : -109.1364814723705194 Iter. 5: Coupled cluster CCSD energy : -109.1374891669460254 Iter. 6: Coupled cluster CCSD energy : -109.1376881642928964 Iter. 7: Coupled cluster CCSD energy : -109.1377517773643149 Iter. 8: Coupled cluster CCSD energy : -109.1377583585010171 Iter. 9: Coupled cluster CCSD energy : -109.1377557698302070 Iter. 10: Coupled cluster CCSD energy : -109.1377563768570411 Iter. 11: Coupled cluster CCSD energy : -109.1377553947310730 Iter. 12: Coupled cluster CCSD energy : -109.1377556539423637 Iter. 13: Coupled cluster CCSD energy : -109.1377555768457341 Iter. 14: Coupled cluster CCSD energy : -109.1377555765575948 CCSD energy converged to within 0.10D-07 is -109.137755576558 Final 2-norm of the CC vector function: 9.20236655D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7384464536 Total RSTAR energy: -109.2082738911 Total CCSD energy: -109.1377555766 +--------------------------------------------+ ! 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 0.3703261818 10.0770880164 2 0.4370404274 11.8924749848 3 0.5148060304 14.0085846858 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.767429394741967 @@ 1 2 -108.700715149175551 @@ 1 3 -108.622949546196040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5510 % Double Excitation Contribution : 99.4490 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.045306 | | 3 3 | 1 1 | 18 | | -0.045306 | | 5 5 | 1 2 | 26 | | 0.029636 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.391248 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.391248 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.014846 Printed all double excitations greater than 0.199448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8925 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 | 0.284787 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.569580 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284790 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284787 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.569580 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 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 : 14.0086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1025 % Double Excitation Contribution : 99.8975 % ||T1||/||T2|| : 0.0320 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 | | -0.021492 | | 2 2 | 2 1 | 17 | | 0.006687 | | 3 3 | 1 1 | 18 | | 0.021492 | | 3 3 | 2 1 | 19 | | -0.006687 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.692996 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.692995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.006404 Printed all double excitations greater than 0.199897 -------------------------- 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 0.3691197580 10.0442595553 2 0.5646704307 15.3654640411 3 0.5699548626 15.5092607487 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.768635818525368 @@ 1 2 -108.573085145883368 @@ 1 3 -108.567800713950149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1124 % Double Excitation Contribution (+/-): 0.0461 % / 99.8414 % ||T1||/||T2|| : 0.0336 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 | | -0.023115 | | 3 3 | 1 1 | 18 | | 0.023115 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.006706 Printed all double excitations greater than 0.199888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2566 % Double Excitation Contribution (+/-): 8.7049 % / 86.0385 % ||T1||/||T2|| : 0.2355 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 | | 0.155527 | | 3 3 | 1 1 | 18 | | -0.155527 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.888164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9150 Printed all single excitations greater than 0.045854 Printed all double excitations greater than 0.194672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8202 % Double Excitation Contribution (+/-): 81.6440 % / 12.5358 % ||T1||/||T2|| : 0.2486 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 | | 0.122597 | | 3 3 | 1 1 | 18 | | 0.122597 | | 5 5 | 1 2 | 26 | | 0.157090 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.227645 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.227645 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.853706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.048250 Printed all double excitations greater than 0.194093 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4181304076 11.3779071706 2 0.5414428017 14.7334081061 3 0.5733569491 15.6018362306 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.719625168975767 @@ 2 2 -108.596312774809746 @@ 2 3 -108.564398627485872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.3690 % Double Excitation Contribution : 54.6310 % ||T1||/||T2|| : 0.9113 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 | | 0.666339 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.561986 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.186610 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.388593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.134713 Printed all double excitations greater than 0.147826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9447 % Double Excitation Contribution : 62.0553 % ||T1||/||T2|| : 0.7820 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 | | 0.611851 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.160715 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.462529 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.548270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.123199 Printed all double excitations greater than 0.157550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9305 % Double Excitation Contribution : 82.0695 % ||T1||/||T2|| : 0.4674 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 | | -0.417859 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.494645 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.205077 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.684510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.084689 Printed all double excitations greater than 0.181184 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3791723491 10.3178044741 2 0.4296856516 11.6923413542 3 0.4785910009 13.0231236041 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.758583227421639 @@ 2 2 -108.708069924995854 @@ 2 3 -108.659164575686376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6576 % Double Excitation Contribution (+/-): 0.1094 % / 5.2330 % ||T1||/||T2|| : 4.2093 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 | | 0.965650 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.048056 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.046918 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.144887 | | 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.046733 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.119846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.194584 Printed all double excitations greater than 0.046227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6067 % Double Excitation Contribution (+/-): 12.5321 % / 85.8613 % ||T1||/||T2|| : 0.1278 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 | | -0.096952 | | 2 1 | 2 3 | 6 | | 0.025544 | | 6 5 | 1 2 | 16 | | -0.067405 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.619286 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.346144 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.655924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.025351 Printed all double excitations greater than 0.198387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2045 % Double Excitation Contribution (+/-): 0.1123 % / 99.6833 % ||T1||/||T2|| : 0.0453 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 | | -0.031973 | | 4 3 | 1 1 | 12 | | -0.031974 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.492502 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.492500 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.492508 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.492502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.009043 Printed all double excitations greater than 0.199795 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4181304081 11.3779071855 2 0.5414428347 14.7334090033 3 0.5733568922 15.6018346835 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.719625168426887 @@ 3 2 -108.596312741836471 @@ 3 3 -108.564398684341398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.3690 % Double Excitation Contribution : 54.6310 % ||T1||/||T2|| : 0.9113 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 | | 0.666339 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.186608 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.561988 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.388591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.134713 Printed all double excitations greater than 0.147826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9447 % Double Excitation Contribution : 62.0553 % ||T1||/||T2|| : 0.7820 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 | | 0.611851 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.160790 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.548195 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.462604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.123199 Printed all double excitations greater than 0.157550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9302 % Double Excitation Contribution : 82.0698 % ||T1||/||T2|| : 0.4674 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 | | 0.417856 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.204941 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.494508 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.684649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.084688 Printed all double excitations greater than 0.181185 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3791723418 10.3178042735 2 0.4296856849 11.6923422607 3 0.4924050283 13.3990224119 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.758583234794244 @@ 3 2 -108.708069891680523 @@ 3 3 -108.645350548259216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6576 % Double Excitation Contribution (+/-): 0.1094 % / 5.2330 % ||T1||/||T2|| : 4.2093 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 | | 0.965650 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.048056 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.144885 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.046919 | | 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.046733 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.119847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.194584 Printed all double excitations greater than 0.046227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6066 % Double Excitation Contribution (+/-): 12.5320 % / 85.8614 % ||T1||/||T2|| : 0.1278 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 | | -0.096951 | | 3 1 | 2 3 | 6 | | 0.025545 | | 7 5 | 1 2 | 16 | | -0.067401 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.619384 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.346143 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.655827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.025350 Printed all double excitations greater than 0.198387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7581 % Double Excitation Contribution (+/-): 36.2852 % / 43.9566 % ||T1||/||T2|| : 0.4962 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 | | 0.440242 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.500221 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.592536 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.401856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.088900 Printed all double excitations greater than 0.179156 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4370403796 11.8924736844 2 0.5148060295 14.0085846615 3 0.5260527419 14.3146232747 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.700715196962349 @@ 4 2 -108.622949547089632 @@ 4 3 -108.611702834652334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8925 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 | -0.494814 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494813 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494813 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 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 : 14.0086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0520 % Double Excitation Contribution : 99.9480 % ||T1||/||T2|| : 0.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.015305 | | 2 3 | 2 1 | 7 | | 0.004763 | | 3 2 | 1 1 | 4 | | -0.015305 | | 3 2 | 2 1 | 5 | | 0.004763 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.518932 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.468282 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.518933 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.468283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.004561 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1590 % Double Excitation Contribution : 97.8410 % ||T1||/||T2|| : 0.1485 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 | | -0.099247 | | 2 3 | 2 1 | 7 | | 0.030338 | | 3 2 | 1 1 | 4 | | -0.099247 | | 3 2 | 2 1 | 5 | | 0.030338 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.229289 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.440581 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.483735 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.440581 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.483736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.029387 Printed all double excitations greater than 0.197829 ******************************************************************************* -------------------------- 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 0.3691197701 10.0442598827 2 0.4287069479 11.6657094728 3 0.5406812188 14.7126843787 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.768635806494032 @@ 4 2 -108.709048628655353 @@ 4 3 -108.597074357800977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1124 % Double Excitation Contribution (+/-): 0.0461 % / 99.8414 % ||T1||/||T2|| : 0.0336 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 | | 0.023115 | | 3 2 | 1 1 | 4 | | 0.023115 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495245 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489726 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495245 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.006706 Printed all double excitations greater than 0.199888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3979 % Double Excitation Contribution (+/-): 0.1113 % / 99.4908 % ||T1||/||T2|| : 0.0632 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 | | -0.043408 | | 3 2 | 1 1 | 4 | | 0.043408 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.499497 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.483099 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.499497 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.483099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.012616 Printed all double excitations greater than 0.199602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2823 % Double Excitation Contribution (+/-): 5.1037 % / 90.6140 % ||T1||/||T2|| : 0.2115 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 | | 0.139114 | | 2 3 | 2 1 | 7 | | -0.045375 | | 3 2 | 1 1 | 4 | | -0.139114 | | 3 2 | 2 1 | 5 | | 0.045375 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.523675 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.374424 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.376850 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.374424 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.376850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.041388 Printed all double excitations greater than 0.195671 ******************************************************************************* -------------------------- 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 0.2388773639 6.5001837277 2 0.3986096806 10.8467211698 3 0.6803248396 18.5125805977 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.898878212673665 @@ 5 2 -108.739145895912330 @@ 5 3 -108.457430736965478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1104 % Double Excitation Contribution : 3.8896 % ||T1||/||T2|| : 4.9709 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 | | -0.689875 | | 7 3 | 1 1 | 22 | | 0.689875 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.066429 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040271 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040271 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.066429 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.059378 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.047768 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.059378 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.047768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196072 Printed all double excitations greater than 0.039444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3176 % Double Excitation Contribution : 3.6824 % ||T1||/||T2|| : 5.1143 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 | | -0.598933 | | 6 2 | 1 1 | 19 | | 0.535150 | | 7 3 | 1 1 | 22 | | 0.535150 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.050004 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.047747 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.047747 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053244 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3531 % Double Excitation Contribution : 7.6469 % ||T1||/||T2|| : 3.4752 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 | | 0.216916 | | 5 1 | 1 3 | 13 | | 0.766956 | | 6 2 | 1 1 | 19 | | 0.342762 | | 7 3 | 1 1 | 22 | | 0.342762 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082916 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.096272 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.096272 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.071404 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.083372 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.071404 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.083372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192201 Printed all double excitations greater than 0.055306 ******************************************************************************* -------------------------- 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 0.0990743145 2.6959492364 2 0.1645137096 4.4766457584 3 0.4507831038 12.2664322317 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.038681262086541 @@ 5 2 -108.973241867005385 @@ 5 3 -108.686972472800349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5046 % Double Excitation Contribution (+/-): 0.1415 % / 0.3539 % ||T1||/||T2|| : 14.1719 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 | | 0.697900 | | 7 3 | 1 1 | 22 | | 0.697900 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014413 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4344 % Double Excitation Contribution (+/-): 0.0763 % / 0.4893 % ||T1||/||T2|| : 13.2586 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 | | 0.700361 | | 7 3 | 1 1 | 22 | | -0.700361 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.019413 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.019413 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015074 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6950 % Double Excitation Contribution (+/-): 0.1917 % / 1.1132 % ||T1||/||T2|| : 8.6966 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 | | 0.972770 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.040559 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.040559 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.028581 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.028581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022847 ******************************************************************************* -------------------------- 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 0.2305267441 6.2729518052 2 0.5129847648 13.9590255284 3 0.6752722984 18.3750939573 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.907228832427919 @@ 6 2 -108.624770811771626 @@ 6 3 -108.462483278187946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3772 % Double Excitation Contribution : 5.6228 % ||T1||/||T2|| : 4.0969 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 | | 0.965946 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.069842 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.140489 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.081964 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194296 Printed all double excitations greater than 0.047425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6878 % Double Excitation Contribution : 4.3122 % ||T1||/||T2|| : 4.7106 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 | | 0.958770 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.042844 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.093420 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.4440 % Double Excitation Contribution : 52.5560 % ||T1||/||T2|| : 0.9501 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 | | 0.656020 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.538293 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.187752 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.388559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.137759 Printed all double excitations greater than 0.144991 ******************************************************************************* -------------------------- 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 0.1840241288 5.0075512715 2 0.4591137924 12.4931218009 3 0.6679659121 18.1762770720 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.953731447799385 @@ 6 2 -108.678641784163361 @@ 6 3 -108.469789664505910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8199 % Double Excitation Contribution (+/-): 0.1888 % / 0.9913 % ||T1||/||T2|| : 9.1511 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 | | 0.986857 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024933 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021770 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032640 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.049159 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.022550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0982 % Double Excitation Contribution (+/-): 0.0991 % / 0.8028 % ||T1||/||T2|| : 10.4826 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 | | 0.970793 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.019230 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.034250 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.019990 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.0759 % Double Excitation Contribution (+/-): 5.0726 % / 43.8515 % ||T1||/||T2|| : 1.0218 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 | | 0.697473 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.360786 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.215885 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.512921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.142935 Printed all double excitations greater than 0.139892 ******************************************************************************* -------------------------- 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 0.2305267441 6.2729518052 2 0.5129847648 13.9590255284 3 0.6752722984 18.3750939573 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.907228832427919 @@ 7 2 -108.624770811771626 @@ 7 3 -108.462483278187946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3772 % Double Excitation Contribution : 5.6228 % ||T1||/||T2|| : 4.0969 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 | | 0.965946 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.069842 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.140489 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.081964 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194296 Printed all double excitations greater than 0.047425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6878 % Double Excitation Contribution : 4.3122 % ||T1||/||T2|| : 4.7106 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 | | 0.958770 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.042844 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.093420 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.056936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.4440 % Double Excitation Contribution : 52.5560 % ||T1||/||T2|| : 0.9501 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 | | 0.656020 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.538293 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.187752 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.388559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.137759 Printed all double excitations greater than 0.144991 ******************************************************************************* -------------------------- 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 0.1840241288 5.0075512715 2 0.4591137924 12.4931218009 3 0.6679659121 18.1762770720 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.953731447799385 @@ 7 2 -108.678641784163361 @@ 7 3 -108.469789664505910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8199 % Double Excitation Contribution (+/-): 0.1888 % / 0.9913 % ||T1||/||T2|| : 9.1511 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 | | 0.986857 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021770 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024933 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032640 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.022550 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.049159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0982 % Double Excitation Contribution (+/-): 0.0991 % / 0.8028 % ||T1||/||T2|| : 10.4826 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 | | 0.970793 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.019230 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.034250 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.019990 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.028107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.0759 % Double Excitation Contribution (+/-): 5.0726 % / 43.8515 % ||T1||/||T2|| : 1.0218 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 | | 0.697473 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.360786 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.215885 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.512921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.142935 Printed all double excitations greater than 0.139892 ******************************************************************************* -------------------------- 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 0.2177757449 5.9259794657 2 0.2388774180 6.5001851998 3 0.9714602942 26.4347793089 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.919979831672279 @@ 8 2 -108.898878158574206 @@ 8 3 -108.166295282405528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5265 % Double Excitation Contribution : 2.4735 % ||T1||/||T2|| : 6.2792 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 | | -0.694582 | | 7 2 | 1 1 | 4 | | 0.694582 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.034167 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.032058 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.032058 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.034167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1103 % Double Excitation Contribution : 3.8897 % ||T1||/||T2|| : 4.9708 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 | | 0.689875 | | 7 2 | 1 1 | 4 | | 0.689874 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.039854 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.039854 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.059375 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.047791 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.059375 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.047790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196072 Printed all double excitations greater than 0.039445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5801 % Double Excitation Contribution : 99.4199 % ||T1||/||T2|| : 0.0764 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 | | 0.023227 | | 7 2 | 1 1 | 4 | | 0.023221 | | 8 1 | 1 3 | 3 | | 0.066668 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.651500 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.651673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.015233 Printed all double excitations greater than 0.199419 ******************************************************************************* -------------------------- 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 0.1645134770 4.4766394312 2 0.2015707256 5.4850184585 3 0.7408425381 20.1593509438 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.973242099527994 @@ 8 2 -108.936184851005066 @@ 8 3 -108.396913038440246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4344 % Double Excitation Contribution (+/-): 0.0763 % / 0.4893 % ||T1||/||T2|| : 13.2585 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 | | 0.700357 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.015411 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.015410 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015070 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0342 % Double Excitation Contribution (+/-): 0.0935 % / 0.8723 % ||T1||/||T2|| : 10.1264 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 | | -0.699872 | | 7 2 | 1 1 | 4 | | 0.699873 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.029586 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.023634 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.029586 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.023635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4414 % Double Excitation Contribution (+/-): 0.3576 % / 98.2010 % ||T1||/||T2|| : 0.1209 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 | | 0.047457 | | 8 1 | 1 3 | 3 | | -0.109127 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.689745 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.689750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.024012 Printed all double excitations greater than 0.198553 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 : -109.1377555765575948 Iter. 1: Coupled cluster CC3 energy : -109.1743969136025214 Iter. 2: Coupled cluster CC3 energy : -109.1652410542204166 Iter. 3: Coupled cluster CC3 energy : -109.1665690689822981 Iter. 4: Coupled cluster CC3 energy : -109.1669536234513913 Iter. 5: Coupled cluster CC3 energy : -109.1671366180950713 Iter. 6: Coupled cluster CC3 energy : -109.1672191277204575 Iter. 7: Coupled cluster CC3 energy : -109.1672506092437800 Iter. 8: Coupled cluster CC3 energy : -109.1672529176207718 Iter. 9: Coupled cluster CC3 energy : -109.1672532361249068 Iter. 10: Coupled cluster CC3 energy : -109.1672531759202656 Iter. 11: Coupled cluster CC3 energy : -109.1672533153153068 Iter. 12: Coupled cluster CC3 energy : -109.1672533378723671 Iter. 13: Coupled cluster CC3 energy : -109.1672533694794822 Iter. 14: Coupled cluster CC3 energy : -109.1672533788286046 CC3 energy converged to within 0.10D-07 is -109.167253378829 Final 2-norm of the CC vector function: 5.03560740D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7384464536 Total RSTAR energy: -109.1377555766 Total CC3 energy: -109.1672533788 +--------------------------------------------+ ! 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= 0.514806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3084492695 8.3933315812 2 0.3847325205 10.4691044346 3 0.4455978447 12.1253341549 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.858804109343893 @@ 1 2 -108.782520858283490 @@ 1 3 -108.721655534140254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4005 % Double Excitation Contribution : 99.5995 % ||T1||/||T2|| : 0.0634 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 | | -0.040224 | | 3 3 | 1 1 | 18 | | -0.040224 | | 5 5 | 1 2 | 26 | | 0.016482 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.389686 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.389686 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.012658 Printed all double excitations greater than 0.199599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4691 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 | 0.284738 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.569477 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284738 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284739 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.569477 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 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 : 12.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0752 % Double Excitation Contribution : 99.9248 % ||T1||/||T2|| : 0.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | -0.010554 | | 2 2 | 1 1 | 16 | | 0.016515 | | 2 2 | 2 1 | 17 | | -0.006379 | | 3 3 | 1 1 | 18 | | -0.016515 | | 3 3 | 2 1 | 19 | | 0.006379 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.204830 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.204830 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.630923 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.630923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.005486 Printed all double excitations greater than 0.199925 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= 0.445598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310222 8.441568 2 0.386303 10.511849 3 0.447984 12.190253 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= 0.447984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310164 8.439990 2 0.386250 10.510408 3 0.447905 12.188122 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.719348107373477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4050 % Double Excitation Contribution : 99.5950 % ||T1||/||T2|| : 0.0638 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 | | -0.040402 | | 3 3 | 1 1 | 18 | | -0.040402 | | 5 5 | 1 2 | 26 | | 0.016918 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.389736 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.389736 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.012727 Printed all double excitations greater than 0.199595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5104 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 | 0.284743 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.569475 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284743 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284740 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.569467 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 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 : 12.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0701 % Double Excitation Contribution : 99.9299 % ||T1||/||T2|| : 0.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | -0.010074 | | 2 2 | 1 1 | 16 | | 0.015973 | | 2 2 | 2 1 | 17 | | -0.006113 | | 3 3 | 1 1 | 18 | | -0.015973 | | 3 3 | 2 1 | 19 | | 0.006113 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.635780 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.635780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8995 Printed all single excitations greater than 0.005295 Printed all double excitations greater than 0.199930 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= 0.386250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311679 8.481225 2 0.387596 10.547026 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= 0.387596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311648 8.480367 2 0.387567 10.546242 Converged root to diff. 0.000029 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.779686100536736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4086 % Double Excitation Contribution : 99.5914 % ||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 | | -0.040551 | | 3 3 | 1 1 | 18 | | -0.040551 | | 5 5 | 1 2 | 26 | | 0.017234 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.389771 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.389771 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.012784 Printed all double excitations greater than 0.199591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5462 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 | 0.284743 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.569474 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284743 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284740 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.569467 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 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= 0.311648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313437 8.529064 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313397 8.527975 Converged root to diff. 0.000040 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.853856049388853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4129 % Double Excitation Contribution : 99.5871 % ||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 | | -0.040722 | | 3 3 | 1 1 | 18 | | -0.040722 | | 5 5 | 1 2 | 26 | | 0.017672 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.389825 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.389825 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.012852 Printed all double excitations greater than 0.199587 -------------------------- 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= 0.569955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3096192067 8.4251671935 2 0.4902224837 13.3396323526 3 0.4906547861 13.3513958989 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.857634172083181 @@ 1 2 -108.677030895119699 @@ 1 3 -108.676598592733541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1053 % Double Excitation Contribution (+/-): 0.0456 % / 99.8491 % ||T1||/||T2|| : 0.0325 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 | | -0.022449 | | 3 3 | 1 1 | 18 | | 0.022449 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006489 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3220 % Double Excitation Contribution (+/-): 9.3128 % / 88.3652 % ||T1||/||T2|| : 0.1542 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 | | 0.101059 | | 2 2 | 2 1 | 17 | | -0.036911 | | 3 3 | 1 1 | 18 | | -0.101059 | | 3 3 | 2 1 | 19 | | 0.036911 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.899700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9125 Printed all single excitations greater than 0.030476 Printed all double excitations greater than 0.197664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5130 % Double Excitation Contribution (+/-): 83.8467 % / 13.6403 % ||T1||/||T2|| : 0.1606 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 | | 0.063321 | | 3 3 | 1 1 | 18 | | 0.063321 | | 5 5 | 1 2 | 26 | | 0.122748 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.199421 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.238601 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.199421 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.238601 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.861438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.031705 Printed all double excitations greater than 0.197471 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= 0.490655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311651 8.480465 2 0.492860 13.411398 3 0.493493 13.428623 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= 0.493493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311580 8.478529 2 0.492768 13.408907 3 0.493394 13.425937 Converged root to diff. 0.000099 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.673859259043979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1055 % Double Excitation Contribution (+/-): 0.0456 % / 99.8489 % ||T1||/||T2|| : 0.0325 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 | | -0.022475 | | 3 3 | 1 1 | 18 | | 0.022475 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006496 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4034 % Double Excitation Contribution (+/-): 9.2903 % / 88.3063 % ||T1||/||T2|| : 0.1569 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 | | 0.102968 | | 2 2 | 2 1 | 17 | | -0.037144 | | 3 3 | 1 1 | 18 | | -0.102968 | | 3 3 | 2 1 | 19 | | 0.037144 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.899445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9127 Printed all single excitations greater than 0.031006 Printed all double excitations greater than 0.197582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5825 % Double Excitation Contribution (+/-): 83.7994 % / 13.6181 % ||T1||/||T2|| : 0.1628 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 | | 0.065242 | | 3 3 | 1 1 | 18 | | 0.065242 | | 5 5 | 1 2 | 26 | | 0.123429 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.199285 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.238428 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.199285 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.238428 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.861261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.032140 Printed all double excitations greater than 0.197401 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= 0.492768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311598 8.479023 2 0.492790 13.409496 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.674463464025877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1055 % Double Excitation Contribution (+/-): 0.0456 % / 99.8489 % ||T1||/||T2|| : 0.0325 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 | | -0.022475 | | 3 3 | 1 1 | 18 | | 0.022475 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006497 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4034 % Double Excitation Contribution (+/-): 9.2903 % / 88.3063 % ||T1||/||T2|| : 0.1569 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 | | 0.102967 | | 2 2 | 2 1 | 17 | | -0.037144 | | 3 3 | 1 1 | 18 | | -0.102967 | | 3 3 | 2 1 | 19 | | 0.037144 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.899445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9127 Printed all single excitations greater than 0.031006 Printed all double excitations greater than 0.197582 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315872 8.595325 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315777 8.592722 Converged root to diff. 0.000096 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.851476645462569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1061 % Double Excitation Contribution (+/-): 0.0455 % / 99.8484 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.022538 | | 3 3 | 1 1 | 18 | | 0.022538 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006514 Printed all double excitations greater than 0.199894 ******************************************************************************* -------------------------- 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= 0.573357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3565085791 9.7010919197 2 0.4316844044 11.7467301863 3 0.4752890998 12.9332743063 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.810744799739282 @@ 2 2 -108.735568974403606 @@ 2 3 -108.691964278998412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0740 % Double Excitation Contribution : 79.9260 % ||T1||/||T2|| : 0.5012 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 | | 0.441054 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.662608 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213360 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.521398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.089608 Printed all double excitations greater than 0.178803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0252 % Double Excitation Contribution : 99.9748 % ||T1||/||T2|| : 0.0159 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 | | -0.011219 | | 4 3 | 1 1 | 12 | | -0.011219 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493850 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493849 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493850 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.493849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.003173 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7590 % Double Excitation Contribution : 90.2410 % ||T1||/||T2|| : 0.3289 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 | | 0.308160 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.326115 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.793605 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.340668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.062479 Printed all double excitations greater than 0.189991 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= 0.475289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359853 9.792103 2 0.435337 11.846131 3 0.478702 13.026156 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= 0.478702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359744 9.789131 2 0.435215 11.842793 3 0.478590 13.023098 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= 0.478590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359748 9.789236 2 0.435219 11.842903 3 0.478594 13.023194 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 -108.688659796912077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8430 % Double Excitation Contribution : 79.1570 % ||T1||/||T2|| : 0.5131 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 | | 0.449564 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.659963 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212486 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.517855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.091308 Printed all double excitations greater than 0.177940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0254 % Double Excitation Contribution : 99.9746 % ||T1||/||T2|| : 0.0159 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 | | -0.011270 | | 4 3 | 1 1 | 12 | | -0.011270 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493774 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493774 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493774 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.493774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.003188 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7949 % Double Excitation Contribution : 89.2051 % ||T1||/||T2|| : 0.3479 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 | | 0.324390 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.313660 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.788052 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.348886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.065711 Printed all double excitations greater than 0.188897 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= 0.435219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361134 9.826944 2 0.436749 11.884535 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= 0.436749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361086 9.825658 2 0.436695 11.883087 Converged root to diff. 0.000053 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.730557961526358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1603 % Double Excitation Contribution : 78.8397 % ||T1||/||T2|| : 0.5181 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 | | 0.453027 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.658882 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212126 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.516373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.092001 Printed all double excitations greater than 0.177583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0255 % Double Excitation Contribution : 99.9745 % ||T1||/||T2|| : 0.0160 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 | | -0.011290 | | 4 3 | 1 1 | 12 | | -0.011290 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493745 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493745 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493745 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.493745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.003193 Printed all double excitations greater than 0.199975 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363382 9.888124 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363315 9.886304 Converged root to diff. 0.000067 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.803938373650013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7070 % Double Excitation Contribution : 78.2930 % ||T1||/||T2|| : 0.5265 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 | | 0.458934 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.657021 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211533 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.513774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.093182 Printed all double excitations greater than 0.176967 ******************************************************************************* -------------------------- 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= 0.478591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3449133151 9.3855687355 2 0.3580114284 9.7419865288 3 0.3998817843 10.8813368709 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.822340063757196 @@ 2 2 -108.809241950464042 @@ 2 3 -108.767371594536428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6815 % Double Excitation Contribution (+/-): 6.9149 % / 73.4035 % ||T1||/||T2|| : 0.4950 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 | | 0.432990 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.502590 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.255218 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.660637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.088728 Printed all double excitations greater than 0.179241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4626 % Double Excitation Contribution (+/-): 11.4862 % / 25.0512 % ||T1||/||T2|| : 1.3179 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 | | 0.789955 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.320284 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.333120 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.362010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.159327 Printed all double excitations greater than 0.120892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1469 % Double Excitation Contribution (+/-): 0.1127 % / 99.7404 % ||T1||/||T2|| : 0.0384 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 | | -0.027101 | | 4 3 | 1 1 | 12 | | -0.027101 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.493799 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.493799 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493799 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.493799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.007665 Printed all double excitations greater than 0.199853 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= 0.399882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347638 9.459716 2 0.360137 9.799821 3 0.402792 10.960514 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= 0.402792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347543 9.457128 2 0.360061 9.797763 3 0.402687 10.957673 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= 0.402687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347546 9.457220 2 0.360062 9.797794 3 0.402691 10.957774 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.764562566315931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7336 % Double Excitation Contribution (+/-): 6.4680 % / 71.7984 % ||T1||/||T2|| : 0.5270 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 | | 0.455906 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.491250 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.246608 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.656401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.093239 Printed all double excitations greater than 0.176937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4526 % Double Excitation Contribution (+/-): 11.2937 % / 25.2537 % ||T1||/||T2|| : 1.3176 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 | | 0.789773 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.335225 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.330243 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.350566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.159314 Printed all double excitations greater than 0.120909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1481 % Double Excitation Contribution (+/-): 0.1125 % / 99.7393 % ||T1||/||T2|| : 0.0385 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 | | -0.027216 | | 4 3 | 1 1 | 12 | | -0.027216 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.493778 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.493777 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493778 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.493778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.007698 Printed all double excitations greater than 0.199852 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= 0.360062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348941 9.495159 2 0.361140 9.827128 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= 0.361140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348907 9.494249 2 0.361129 9.826825 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.806124208935344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9832 % Double Excitation Contribution (+/-): 6.2135 % / 70.8033 % ||T1||/||T2|| : 0.5463 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 | | 0.469320 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.484450 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.241565 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.653512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.095882 Printed all double excitations greater than 0.175518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3248 % Double Excitation Contribution (+/-): 11.2097 % / 25.4655 % ||T1||/||T2|| : 1.3140 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 | | 0.788907 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.343289 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.328976 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.344418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.159154 Printed all double excitations greater than 0.121120 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349299 9.504900 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349287 9.504583 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.817966366833772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3643 % Double Excitation Contribution (+/-): 6.1392 % / 70.4965 % ||T1||/||T2|| : 0.5522 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 | | 0.473334 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.482374 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.240074 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.652593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.096673 Printed all double excitations greater than 0.175084 ******************************************************************************* -------------------------- 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= 0.573357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3565084689 9.7010889212 2 0.4752891625 12.9332760111 3 0.5150016795 14.0139085702 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.810744909935451 @@ 3 2 -108.691964216347358 @@ 3 3 -108.652251699307556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0740 % Double Excitation Contribution : 79.9260 % ||T1||/||T2|| : 0.5012 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 | | 0.441054 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213360 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.662608 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.521398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.089608 Printed all double excitations greater than 0.178803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7588 % Double Excitation Contribution : 90.2412 % ||T1||/||T2|| : 0.3288 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 | | 0.308158 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.326112 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.340664 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.793609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.062478 Printed all double excitations greater than 0.189991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.7913 % Double Excitation Contribution : 38.2087 % ||T1||/||T2|| : 1.2717 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 | | 0.780223 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.182282 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.288293 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.222254 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.134017 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.212639 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.298006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.157215 Printed all double excitations greater than 0.123626 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= 0.515002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358537 9.756279 2 0.477355 12.989497 3 0.516202 14.046574 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= 0.516202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358496 9.755166 2 0.433849 11.805626 3 0.477314 12.988378 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= 0.477314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359788 9.790328 2 0.435265 11.844155 3 0.478635 13.024322 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= 0.478635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359743 9.789095 2 0.435217 11.842862 3 0.478594 13.023199 Converged root to diff. 0.000041 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.688659619023525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8408 % Double Excitation Contribution : 79.1592 % ||T1||/||T2|| : 0.5131 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 | | 0.449538 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212472 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.659973 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.517882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.091303 Printed all double excitations greater than 0.177943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0254 % Double Excitation Contribution : 99.9746 % ||T1||/||T2|| : 0.0159 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 | | 0.011269 | | 4 2 | 1 1 | 7 | | -0.011269 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493775 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493777 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493776 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.003187 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7754 % Double Excitation Contribution : 89.2246 % ||T1||/||T2|| : 0.3475 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 | | 0.324090 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.313742 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.348821 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.788173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.065652 Printed all double excitations greater than 0.188918 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= 0.435217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361134 9.826950 2 0.436749 11.884537 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= 0.436749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361086 9.825660 2 0.436695 11.883087 Converged root to diff. 0.000053 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.730557958233135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1604 % Double Excitation Contribution : 78.8396 % ||T1||/||T2|| : 0.5181 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 | | 0.453028 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212127 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.658881 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.516372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.092001 Printed all double excitations greater than 0.177583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0255 % Double Excitation Contribution : 99.9745 % ||T1||/||T2|| : 0.0160 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 | | 0.011290 | | 4 2 | 1 1 | 7 | | -0.011290 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493746 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493746 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493746 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.003193 Printed all double excitations greater than 0.199975 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363382 9.888124 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363315 9.886304 Converged root to diff. 0.000067 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.803938374003380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7070 % Double Excitation Contribution : 78.2930 % ||T1||/||T2|| : 0.5265 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 | | 0.458934 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211533 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.657021 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.513774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.093182 Printed all double excitations greater than 0.176967 ******************************************************************************* -------------------------- 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= 0.492405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3444139119 9.3719792833 2 0.3576163623 9.7312362347 3 0.4197842465 11.4229104173 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.822839466954079 @@ 3 2 -108.809637016513832 @@ 3 3 -108.747469132310087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3337 % Double Excitation Contribution (+/-): 6.9950 % / 73.6713 % ||T1||/||T2|| : 0.4896 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 | | 0.428984 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.504538 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.256730 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.661275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.087940 Printed all double excitations greater than 0.179629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.4185 % Double Excitation Contribution (+/-): 11.5317 % / 25.0497 % ||T1||/||T2|| : 1.3167 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 | | 0.789701 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.364063 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.317736 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.333796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.159271 Printed all double excitations greater than 0.120965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0412 % Double Excitation Contribution (+/-): 14.8496 % / 14.1092 % ||T1||/||T2|| : 1.5663 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 | | 0.836366 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.205319 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.109267 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.379768 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.252369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.168572 Printed all double excitations greater than 0.107627 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= 0.419784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346969 9.441509 2 0.359618 9.785691 3 0.421507 11.469779 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= 0.421507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346911 9.439923 2 0.359579 9.784650 3 0.421473 11.468851 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.745780860997598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2109 % Double Excitation Contribution (+/-): 6.5765 % / 72.2126 % ||T1||/||T2|| : 0.5189 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 | | 0.450177 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.494163 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.248724 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.657525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.092111 Printed all double excitations greater than 0.177526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.5103 % Double Excitation Contribution (+/-): 11.3334 % / 25.1563 % ||T1||/||T2|| : 1.3193 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 | | 0.790167 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.353377 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.331198 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.330841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.159387 Printed all double excitations greater than 0.120813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4558 % Double Excitation Contribution (+/-): 15.5883 % / 14.9559 % ||T1||/||T2|| : 1.5080 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 | | 0.826984 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.218079 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.389150 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.261199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.166680 Printed all double excitations greater than 0.110534 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= 0.359579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348956 9.495576 2 0.361152 9.827454 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= 0.361152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348907 9.494248 2 0.361136 9.827011 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.806117351584362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9797 % Double Excitation Contribution (+/-): 6.2153 % / 70.8049 % ||T1||/||T2|| : 0.5462 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 | | 0.469282 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.484479 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.241602 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.653502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.095874 Printed all double excitations greater than 0.175522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3525 % Double Excitation Contribution (+/-): 11.1994 % / 25.4482 % ||T1||/||T2|| : 1.3148 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 | | 0.789081 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.344370 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.343101 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.328822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.159189 Printed all double excitations greater than 0.121074 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349299 9.504903 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349287 9.504586 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.817966265209662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3635 % Double Excitation Contribution (+/-): 6.1394 % / 70.4971 % ||T1||/||T2|| : 0.5521 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 | | 0.473325 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.482373 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.240077 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.652600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.096672 Printed all double excitations greater than 0.175085 ******************************************************************************* -------------------------- 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= 0.526053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3844707972 10.4619825805 2 0.4451953110 12.1143806561 3 0.4649535551 12.6520298267 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.782782581614228 @@ 4 2 -108.722058067828215 @@ 4 3 -108.702299823761123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4620 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 | -0.494755 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494755 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494755 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 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 : 12.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0389 % Double Excitation Contribution : 99.9611 % ||T1||/||T2|| : 0.0197 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 | | 0.011863 | | 2 3 | 2 1 | 7 | | -0.004588 | | 3 2 | 1 1 | 4 | | 0.011863 | | 3 2 | 2 1 | 5 | | -0.004588 | | 4 1 | 1 3 | 3 | | 0.007599 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.295050 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.314732 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.585505 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.314732 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.585505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.003942 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9144 % Double Excitation Contribution : 99.0856 % ||T1||/||T2|| : 0.0961 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 | | -0.063425 | | 2 3 | 2 1 | 7 | | 0.022033 | | 3 2 | 1 1 | 4 | | -0.063425 | | 3 2 | 2 1 | 5 | | 0.022033 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.434282 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.589288 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.589289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.019125 Printed all double excitations greater than 0.199083 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= 0.464954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385870 10.500063 2 0.447333 12.172543 3 0.466610 12.697108 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= 0.466610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385833 10.499047 2 0.447277 12.171014 3 0.466565 12.695891 Converged root to diff. 0.000045 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.700687960627675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4990 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 | -0.494754 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494754 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494754 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 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 : 12.1710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0366 % Double Excitation Contribution : 99.9634 % ||T1||/||T2|| : 0.0191 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 | | 0.011531 | | 2 3 | 2 1 | 7 | | -0.004424 | | 3 2 | 1 1 | 4 | | 0.011531 | | 3 2 | 2 1 | 5 | | -0.004424 | | 4 1 | 1 3 | 3 | | 0.007290 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.282447 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.320965 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.585302 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.320965 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.585302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.003824 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9488 % Double Excitation Contribution : 99.0512 % ||T1||/||T2|| : 0.0979 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 | | -0.064668 | | 2 3 | 2 1 | 7 | | 0.022351 | | 3 2 | 1 1 | 4 | | -0.064668 | | 3 2 | 2 1 | 5 | | 0.022351 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.429320 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.587506 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.587506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.019482 Printed all double excitations greater than 0.199049 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= 0.447277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386265 10.510805 2 0.447927 12.188701 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= 0.447927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386250 10.510410 2 0.447905 12.188117 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.719348304485862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5104 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 | -0.494754 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494754 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494754 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 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 : 12.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0360 % Double Excitation Contribution : 99.9640 % ||T1||/||T2|| : 0.0190 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 | | 0.011449 | | 2 3 | 2 1 | 7 | | -0.004378 | | 3 2 | 1 1 | 4 | | 0.011449 | | 3 2 | 2 1 | 5 | | -0.004378 | | 4 1 | 1 3 | 3 | | 0.007204 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.278819 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.322771 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.585199 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.322771 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.585199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.003794 Printed all double excitations greater than 0.199964 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387595 10.546999 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387566 10.546214 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.779687134533702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5462 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 | -0.494753 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494753 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494753 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 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= 0.540681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3103820340 8.4459247791 2 0.3622510716 9.8573530907 3 0.4583364520 12.4719692927 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.856871344826985 @@ 4 2 -108.805002307193817 @@ 4 3 -108.708916926833922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1054 % Double Excitation Contribution (+/-): 0.0456 % / 99.8490 % ||T1||/||T2|| : 0.0325 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 | | 0.022464 | | 3 2 | 1 1 | 4 | | 0.022464 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.491395 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.493449 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.491395 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006493 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2927 % Double Excitation Contribution (+/-): 0.1438 % / 99.5635 % ||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 | | -0.037328 | | 3 2 | 1 1 | 4 | | 0.037328 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.472792 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.502746 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.472792 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.502746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.010821 Printed all double excitations greater than 0.199707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5453 % Double Excitation Contribution (+/-): 1.5876 % / 97.8672 % ||T1||/||T2|| : 0.0740 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 | | 0.048432 | | 2 3 | 2 1 | 7 | | -0.019509 | | 3 2 | 1 1 | 4 | | -0.048432 | | 3 2 | 2 1 | 5 | | 0.019509 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.872765 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.249509 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.249509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.014768 Printed all double excitations greater than 0.199454 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= 0.458336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312449 8.502175 2 0.364818 9.927204 3 0.461752 12.564899 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= 0.461752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312365 8.499894 2 0.364715 9.924404 3 0.461615 12.561188 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= 0.461615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312369 8.499986 2 0.364719 9.924515 3 0.461621 12.561335 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.705632781734764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1055 % Double Excitation Contribution (+/-): 0.0456 % / 99.8489 % ||T1||/||T2|| : 0.0325 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 | | 0.022470 | | 3 2 | 1 1 | 4 | | 0.022470 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.491456 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.493385 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.491456 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006495 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2961 % Double Excitation Contribution (+/-): 0.1413 % / 99.5625 % ||T1||/||T2|| : 0.0545 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 | | -0.037536 | | 3 2 | 1 1 | 4 | | 0.037536 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.474205 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.501981 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.474205 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.501981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.010884 Printed all double excitations greater than 0.199704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5882 % Double Excitation Contribution (+/-): 1.6670 % / 97.7448 % ||T1||/||T2|| : 0.0769 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 | | 0.050380 | | 2 3 | 2 1 | 7 | | -0.020069 | | 3 2 | 1 1 | 4 | | -0.050380 | | 3 2 | 2 1 | 5 | | 0.020069 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.868004 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.251658 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.251658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.015339 Printed all double excitations greater than 0.199411 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= 0.364719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314669 8.562586 2 0.367534 10.001110 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= 0.367534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314605 8.560825 2 0.367456 9.998989 Converged root to diff. 0.000078 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.799797289603077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1057 % Double Excitation Contribution (+/-): 0.0456 % / 99.8487 % ||T1||/||T2|| : 0.0325 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 | | 0.022500 | | 3 2 | 1 1 | 4 | | 0.022500 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.491591 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.493247 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.491591 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006504 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3002 % Double Excitation Contribution (+/-): 0.1387 % / 99.5610 % ||T1||/||T2|| : 0.0549 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 | | -0.037786 | | 3 2 | 1 1 | 4 | | 0.037786 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.475760 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.501082 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.475760 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.501082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.010959 Printed all double excitations greater than 0.199700 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315805 8.593496 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315805 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315778 8.592764 Converged root to diff. 0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.851475089861609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1059 % Double Excitation Contribution (+/-): 0.0456 % / 99.8485 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.022519 | | 3 2 | 1 1 | 4 | | 0.022519 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.491663 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.493174 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.491663 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.006509 Printed all double excitations greater than 0.199894 ******************************************************************************* -------------------------- 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= 0.680325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2095246896 5.7014568298 2 0.3120815172 8.4921700695 3 0.6149138768 16.7326577576 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.957728689243467 @@ 5 2 -108.855171861622992 @@ 5 3 -108.552339502028730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3811 % Double Excitation Contribution : 3.6189 % ||T1||/||T2|| : 5.1607 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 | | -0.692184 | | 7 3 | 1 1 | 22 | | 0.692184 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.039840 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040536 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040536 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.039840 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.067693 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.057219 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.067693 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9117 % Double Excitation Contribution : 3.0883 % ||T1||/||T2|| : 5.6018 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 | | -0.392936 | | 6 2 | 1 1 | 19 | | 0.626624 | | 7 3 | 1 1 | 22 | | 0.626624 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.035993 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.042915 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.042915 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.062658 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.062658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9974 % Double Excitation Contribution : 9.0026 % ||T1||/||T2|| : 3.1793 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 | | 0.864825 | | 6 2 | 1 1 | 19 | | 0.233467 | | 7 3 | 1 1 | 22 | | 0.233467 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.100671 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104454 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104454 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076021 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.091036 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076021 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.091036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.190785 Printed all double excitations greater than 0.060009 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= 0.614914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211748 5.761945 2 0.318779 8.674409 3 0.617512 16.803355 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= 0.617512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211667 5.759748 2 0.318532 8.667709 3 0.617412 16.800640 Converged root to diff. 0.000100 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.549841187041480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3721 % Double Excitation Contribution : 3.6279 % ||T1||/||T2|| : 5.1541 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 | | -0.692114 | | 7 3 | 1 1 | 22 | | 0.692114 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.040903 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040541 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040541 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.040903 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.067468 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.056889 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.067468 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.056889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196339 Printed all double excitations greater than 0.038094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8745 % Double Excitation Contribution : 3.1255 % ||T1||/||T2|| : 5.5673 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 | | -0.404741 | | 6 2 | 1 1 | 19 | | 0.622648 | | 7 3 | 1 1 | 22 | | 0.622648 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.036981 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.043361 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.043361 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.062522 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.062522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0234 % Double Excitation Contribution : 8.9766 % ||T1||/||T2|| : 3.1843 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 | | 0.861071 | | 6 2 | 1 1 | 19 | | 0.239156 | | 7 3 | 1 1 | 22 | | 0.239156 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.100199 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104332 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104332 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076048 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.091107 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076048 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.091107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190812 Printed all double excitations greater than 0.059922 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= 0.318532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219617 5.976074 2 0.340125 9.255277 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= 0.340125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219138 5.963046 2 0.338927 9.222685 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= 0.338927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219164 5.963750 2 0.338988 9.224345 Converged root to diff. -0.000061 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.828264913298611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3472 % Double Excitation Contribution : 3.6528 % ||T1||/||T2|| : 5.1358 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 | | -0.691892 | | 7 3 | 1 1 | 22 | | 0.691892 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.044301 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040523 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040523 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.044301 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.066647 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.055658 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.066647 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.055658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7456 % Double Excitation Contribution : 3.2544 % ||T1||/||T2|| : 5.4523 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 | | -0.444548 | | 6 2 | 1 1 | 19 | | 0.608239 | | 7 3 | 1 1 | 22 | | 0.608239 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.040192 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.044864 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.044864 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061806 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196719 Printed all double excitations greater than 0.036080 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221673 6.032041 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221626 6.030751 Converged root to diff. 0.000047 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.945627349734991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3401 % Double Excitation Contribution : 3.6599 % ||T1||/||T2|| : 5.1306 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 | | -0.691819 | | 7 3 | 1 1 | 22 | | 0.691819 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.045417 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040502 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040502 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.045417 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.066330 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.055220 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.066330 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.055220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196306 Printed all double excitations greater than 0.038262 ******************************************************************************* -------------------------- 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= 0.450783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0994398390 2.7058956653 2 0.1536918515 4.1821680207 3 0.4438453230 12.0776456148 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.067813539810473 @@ 5 2 -109.013561527345118 @@ 5 3 -108.723408055798174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4745 % Double Excitation Contribution (+/-): 0.1306 % / 0.3949 % ||T1||/||T2|| : 13.7586 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 | | 0.699015 | | 7 3 | 1 1 | 22 | | 0.699015 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016573 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4562 % Double Excitation Contribution (+/-): 0.0831 % / 0.4606 % ||T1||/||T2|| : 13.5238 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 | | 0.701479 | | 7 3 | 1 1 | 22 | | -0.701479 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.015035 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.015035 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016762 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.016762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3837 % Double Excitation Contribution (+/-): 0.2051 % / 1.4112 % ||T1||/||T2|| : 7.8019 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 | | 0.972696 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044660 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044660 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.038960 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.038960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025427 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= 0.443845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099484 2.707105 2 0.153814 4.185489 3 0.443882 12.078647 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.723371268507989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4745 % Double Excitation Contribution (+/-): 0.1306 % / 0.3949 % ||T1||/||T2|| : 13.7585 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 | | 0.699014 | | 7 3 | 1 1 | 22 | | 0.699014 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016574 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4562 % Double Excitation Contribution (+/-): 0.0831 % / 0.4606 % ||T1||/||T2|| : 13.5238 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 | | 0.701479 | | 7 3 | 1 1 | 22 | | -0.701479 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.015035 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.015035 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016762 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.016762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3837 % Double Excitation Contribution (+/-): 0.2051 % / 1.4112 % ||T1||/||T2|| : 7.8019 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 | | 0.972696 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044660 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044660 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.038960 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.038960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025427 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= 0.153814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101224 2.754458 2 0.158188 4.304504 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= 0.158188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101204 2.753892 2 0.158133 4.303025 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.009120103857725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4780 % Double Excitation Contribution (+/-): 0.1301 % / 0.3920 % ||T1||/||T2|| : 13.8041 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 | | 0.698888 | | 7 3 | 1 1 | 22 | | 0.698888 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016377 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014451 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4543 % Double Excitation Contribution (+/-): 0.0820 % / 0.4637 % ||T1||/||T2|| : 13.4998 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 | | 0.701369 | | 7 3 | 1 1 | 22 | | -0.701369 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014969 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014969 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016634 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.016634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014775 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101494 2.761791 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101493 2.761755 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 -109.065760744981432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4785 % Double Excitation Contribution (+/-): 0.1299 % / 0.3915 % ||T1||/||T2|| : 13.8119 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 | | 0.698871 | | 7 3 | 1 1 | 22 | | 0.698871 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016354 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014442 ******************************************************************************* -------------------------- 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= 0.675272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2172949743 5.9128970314 2 0.4906575168 13.3514702055 3 0.6077355089 16.5373244305 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.949958404570509 @@ 6 2 -108.676595862014295 @@ 6 3 -108.559517869934993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6402 % Double Excitation Contribution : 6.3598 % ||T1||/||T2|| : 3.8372 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 | | 0.963194 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080397 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.150055 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088097 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193536 Printed all double excitations greater than 0.050437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0960 % Double Excitation Contribution : 5.9040 % ||T1||/||T2|| : 3.9922 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 | | 0.951382 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.141922 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053051 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194006 Printed all double excitations greater than 0.048596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.2864 % Double Excitation Contribution : 66.7136 % ||T1||/||T2|| : 0.7064 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 | | -0.177693 | | 6 1 | 1 2 | 4 | | 0.526691 | | 6 1 | 1 3 | 7 | | -0.121365 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.608173 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.224741 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.448768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.115389 Printed all double excitations greater than 0.163357 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= 0.607736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218382 5.942483 2 0.492149 13.392045 3 0.610658 16.616860 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= 0.610658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218337 5.941259 2 0.492089 13.390415 3 0.610538 16.613583 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= 0.610538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218339 5.941308 2 0.492091 13.390483 3 0.610543 16.613731 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.556709975688307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6450 % Double Excitation Contribution : 6.3550 % ||T1||/||T2|| : 3.8387 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 | | 0.963201 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080096 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.150166 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088178 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193541 Printed all double excitations greater than 0.050418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1790 % Double Excitation Contribution : 5.8210 % ||T1||/||T2|| : 4.0223 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 | | 0.951795 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.139783 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.052511 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194092 Printed all double excitations greater than 0.048254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6787 % Double Excitation Contribution : 66.3213 % ||T1||/||T2|| : 0.7126 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 | | -0.174991 | | 6 1 | 1 2 | 4 | | 0.530925 | | 6 1 | 1 3 | 7 | | -0.122907 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.605927 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.222700 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.448231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.116067 Printed all double excitations greater than 0.162876 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= 0.492091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220032 5.987364 2 0.494414 13.453685 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= 0.494414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220002 5.986558 2 0.494372 13.452554 Converged root to diff. 0.000042 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.672881103042343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6587 % Double Excitation Contribution : 6.3413 % ||T1||/||T2|| : 3.8431 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 | | 0.963242 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.079577 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.150250 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088225 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.063994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193555 Printed all double excitations greater than 0.050364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3086 % Double Excitation Contribution : 5.6914 % ||T1||/||T2|| : 4.0707 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 | | 0.952448 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.136410 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.051674 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194225 Printed all double excitations greater than 0.047713 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223147 6.072142 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223117 6.071329 Converged root to diff. 0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.944136118971656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7031 % Double Excitation Contribution : 6.2969 % ||T1||/||T2|| : 3.8576 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 | | 0.963414 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078579 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.150063 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088067 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.063699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193601 Printed all double excitations greater than 0.050187 ******************************************************************************* -------------------------- 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= 0.667966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1726797902 4.6988561176 2 0.4422485619 12.0341955354 3 0.5799756765 15.7819409647 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.994573588585553 @@ 6 2 -108.725004816881508 @@ 6 3 -108.587277702365583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7076 % Double Excitation Contribution (+/-): 0.2217 % / 1.0706 % ||T1||/||T2|| : 8.7394 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 | | 0.987730 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023718 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025933 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028870 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053543 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023321 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8778 % Double Excitation Contribution (+/-): 0.0986 % / 1.0236 % ||T1||/||T2|| : 9.3866 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 | | 0.973531 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022424 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.048840 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.024616 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.035464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9241 % Double Excitation Contribution (+/-): 13.9152 % / 72.1608 % ||T1||/||T2|| : 0.4022 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 | | -0.093816 | | 6 1 | 1 2 | 4 | | 0.347665 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.560765 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.359862 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.599089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.074630 Printed all double excitations greater than 0.185554 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= 0.579976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174048 4.736092 2 0.443862 12.078105 3 0.584196 15.896783 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= 0.584196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173991 4.734529 2 0.443794 12.076244 3 0.584004 15.891548 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= 0.584004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173993 4.734601 2 0.443797 12.076329 3 0.584012 15.891779 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.583241235411563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7088 % Double Excitation Contribution (+/-): 0.2205 % / 1.0707 % ||T1||/||T2|| : 8.7435 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 | | 0.987685 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023778 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025794 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029236 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053577 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023333 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8929 % Double Excitation Contribution (+/-): 0.0986 % / 1.0085 % ||T1||/||T2|| : 9.4511 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 | | 0.973453 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022294 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.047960 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.024372 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.035125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7235 % Double Excitation Contribution (+/-): 13.5637 % / 71.7128 % ||T1||/||T2|| : 0.4155 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 | | -0.094010 | | 6 1 | 1 2 | 4 | | 0.359670 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.555461 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.355275 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.601118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.076742 Printed all double excitations greater than 0.184691 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= 0.443797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175860 4.785385 2 0.446031 12.137117 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= 0.446031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175836 4.784733 2 0.445999 12.136259 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.721254037918683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7116 % Double Excitation Contribution (+/-): 0.2187 % / 1.0697 % ||T1||/||T2|| : 8.7529 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 | | 0.987624 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023844 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025563 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029709 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053558 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023382 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9130 % Double Excitation Contribution (+/-): 0.0986 % / 0.9885 % ||T1||/||T2|| : 9.5390 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 | | 0.973344 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022109 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.046787 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.024035 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.034618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020852 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178675 4.862002 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178652 4.861375 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.988601132766235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7196 % Double Excitation Contribution (+/-): 0.2153 % / 1.0652 % ||T1||/||T2|| : 8.7805 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 | | 0.987550 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023900 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025215 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.030313 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053417 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023317 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022631 ******************************************************************************* -------------------------- 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= 0.675272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2172949743 5.9128970314 2 0.4906575168 13.3514702055 3 0.6077355089 16.5373244305 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.949958404570509 @@ 7 2 -108.676595862014295 @@ 7 3 -108.559517869934993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6402 % Double Excitation Contribution : 6.3598 % ||T1||/||T2|| : 3.8372 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 | | 0.963194 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080397 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.150055 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088097 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193536 Printed all double excitations greater than 0.050437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0960 % Double Excitation Contribution : 5.9040 % ||T1||/||T2|| : 3.9922 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 | | 0.951382 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.141922 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053051 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.066551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194006 Printed all double excitations greater than 0.048596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.2864 % Double Excitation Contribution : 66.7136 % ||T1||/||T2|| : 0.7064 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 | | -0.177693 | | 7 1 | 1 2 | 4 | | 0.526691 | | 7 1 | 1 3 | 7 | | -0.121365 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.608173 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.224741 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.448768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.115389 Printed all double excitations greater than 0.163357 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= 0.607736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218382 5.942483 2 0.492149 13.392045 3 0.610658 16.616860 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= 0.610658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218337 5.941259 2 0.492089 13.390415 3 0.610538 16.613583 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= 0.610538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218339 5.941308 2 0.492091 13.390483 3 0.610543 16.613731 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.556709975688307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6450 % Double Excitation Contribution : 6.3550 % ||T1||/||T2|| : 3.8387 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 | | 0.963201 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080096 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.150166 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088178 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193541 Printed all double excitations greater than 0.050418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1790 % Double Excitation Contribution : 5.8210 % ||T1||/||T2|| : 4.0223 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 | | 0.951795 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.139783 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.052511 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.066479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194092 Printed all double excitations greater than 0.048254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6787 % Double Excitation Contribution : 66.3213 % ||T1||/||T2|| : 0.7126 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 | | -0.174991 | | 7 1 | 1 2 | 4 | | 0.530925 | | 7 1 | 1 3 | 7 | | -0.122907 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.605927 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.222700 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.448231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.116067 Printed all double excitations greater than 0.162876 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= 0.492091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220032 5.987364 2 0.494414 13.453685 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= 0.494414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220002 5.986558 2 0.494372 13.452554 Converged root to diff. 0.000042 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.672881103042357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6587 % Double Excitation Contribution : 6.3413 % ||T1||/||T2|| : 3.8431 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 | | 0.963242 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.079577 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.150250 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088225 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.063994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193555 Printed all double excitations greater than 0.050364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3086 % Double Excitation Contribution : 5.6914 % ||T1||/||T2|| : 4.0707 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 | | 0.952448 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.136410 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.051674 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.066168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194225 Printed all double excitations greater than 0.047713 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223147 6.072142 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223117 6.071329 Converged root to diff. 0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.944136118971656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7031 % Double Excitation Contribution : 6.2969 % ||T1||/||T2|| : 3.8576 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 | | 0.963414 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078579 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.150063 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088067 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.063699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193601 Printed all double excitations greater than 0.050187 ******************************************************************************* -------------------------- 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= 0.667966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1726797902 4.6988561176 2 0.4422485619 12.0341955354 3 0.5799756765 15.7819409647 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.994573588585553 @@ 7 2 -108.725004816881508 @@ 7 3 -108.587277702365583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7076 % Double Excitation Contribution (+/-): 0.2217 % / 1.0706 % ||T1||/||T2|| : 8.7394 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 | | 0.987730 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025933 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023718 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028870 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023321 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053543 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8778 % Double Excitation Contribution (+/-): 0.0986 % / 1.0236 % ||T1||/||T2|| : 9.3866 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 | | 0.973531 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022424 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.048840 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.024616 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.035464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9241 % Double Excitation Contribution (+/-): 13.9152 % / 72.1608 % ||T1||/||T2|| : 0.4022 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 | | -0.093816 | | 7 1 | 1 2 | 4 | | 0.347665 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.560765 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.359862 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.599089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.074630 Printed all double excitations greater than 0.185554 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= 0.579976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174048 4.736092 2 0.443862 12.078105 3 0.584196 15.896783 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= 0.584196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173991 4.734529 2 0.443794 12.076244 3 0.584004 15.891548 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= 0.584004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173993 4.734601 2 0.443797 12.076329 3 0.584012 15.891779 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.583241235411563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7088 % Double Excitation Contribution (+/-): 0.2205 % / 1.0707 % ||T1||/||T2|| : 8.7435 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 | | 0.987685 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025794 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023778 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029236 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023333 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053577 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8929 % Double Excitation Contribution (+/-): 0.0986 % / 1.0085 % ||T1||/||T2|| : 9.4511 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 | | 0.973453 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022294 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.047960 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.024372 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.035125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7235 % Double Excitation Contribution (+/-): 13.5637 % / 71.7128 % ||T1||/||T2|| : 0.4155 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 | | -0.094010 | | 7 1 | 1 2 | 4 | | 0.359670 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.555461 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.355275 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.601118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.076742 Printed all double excitations greater than 0.184691 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= 0.443797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175860 4.785385 2 0.446031 12.137117 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= 0.446031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175836 4.784733 2 0.445999 12.136259 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.721254037918683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7116 % Double Excitation Contribution (+/-): 0.2187 % / 1.0697 % ||T1||/||T2|| : 8.7529 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 | | 0.987624 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025563 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023844 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029709 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023382 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053558 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9130 % Double Excitation Contribution (+/-): 0.0986 % / 0.9885 % ||T1||/||T2|| : 9.5390 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 | | 0.973344 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022109 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.046787 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.024035 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.034618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020852 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178675 4.862002 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178652 4.861375 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.988601132766235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7196 % Double Excitation Contribution (+/-): 0.2153 % / 1.0652 % ||T1||/||T2|| : 8.7805 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 | | 0.987550 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025215 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023900 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.030313 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023317 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053417 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022631 ******************************************************************************* -------------------------- 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= 0.971460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1758962079 4.7863792946 2 0.1958424636 5.3291445212 3 0.8001222437 21.7724337876 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.991357170917055 @@ 8 2 -108.971410915243851 @@ 8 3 -108.367131135152590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1056 % Double Excitation Contribution : 1.8944 % ||T1||/||T2|| : 7.1964 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 | | -0.698145 | | 7 2 | 1 1 | 4 | | 0.698145 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006463 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006463 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010760 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010760 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.009114 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007579 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.009114 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007579 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014608 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.005678 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014608 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.005678 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012282 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005851 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.020571 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.008188 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.020492 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.012367 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014522 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016580 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015990 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012282 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005851 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.020492 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.012367 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.020571 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.008188 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014522 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015990 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016580 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.009654 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.009654 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022373 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022373 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008121 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005809 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.006245 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006005 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.009899 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007550 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013588 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.009899 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005796 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005524 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | -0.005608 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012158 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006746 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007314 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012158 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024290 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008515 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007314 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024290 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006746 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007533 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007465 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022373 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022373 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008121 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005809 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.006245 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006005 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007550 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013588 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.009899 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.009899 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005796 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006746 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005524 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | 0.005608 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012158 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007314 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012158 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008515 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024290 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006746 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007314 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024290 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007533 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007465 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012282 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006012 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.005718 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014522 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007787 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012716 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005851 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.014689 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008576 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019869 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008511 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007085 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007317 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.005933 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.009898 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020459 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.007535 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006372 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006808 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005851 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006012 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.005718 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.005933 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012282 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.009898 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.014688 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008576 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020459 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008511 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007085 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007317 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006808 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006372 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014522 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019869 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007787 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012716 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.007535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.005505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4417 % Double Excitation Contribution : 3.5583 % ||T1||/||T2|| : 5.2061 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 | | 0.692619 | | 7 2 | 1 1 | 4 | | 0.692619 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.068797 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.059156 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.068797 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.059156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9176 % Double Excitation Contribution : 99.0824 % ||T1||/||T2|| : 0.0962 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 | | 0.055391 | | 7 2 | 1 1 | 4 | | 0.055386 | | 8 1 | 1 3 | 3 | | 0.052838 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.685723 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.685908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.019158 Printed all double excitations greater than 0.199080 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= 0.800122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185333 5.043176 2 0.204785 5.572491 3 0.820701 22.332413 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= 0.820701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184374 5.017063 2 0.203865 5.547458 3 0.818535 22.273481 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= 0.818535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184476 5.019845 2 0.203963 5.550123 3 0.818767 22.279783 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= 0.818767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184465 5.019559 2 0.203953 5.549849 3 0.818742 22.279111 Converged root to diff. 0.000025 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.348511104068734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0424 % Double Excitation Contribution : 1.9576 % ||T1||/||T2|| : 7.0769 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 | | -0.697791 | | 7 2 | 1 1 | 4 | | 0.697791 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006467 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006467 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010893 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010893 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.009476 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007763 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.009476 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007763 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014691 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.005726 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014691 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.005726 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012294 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005864 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022693 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.009190 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022278 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.013267 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014528 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016664 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.016027 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012294 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005864 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022278 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.013267 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022693 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.009190 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014528 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.016027 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016664 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.009707 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.009707 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022404 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022404 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008129 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005750 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.006241 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006029 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.009945 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007563 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013618 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.009945 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005810 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005698 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012270 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006758 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007286 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012270 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024320 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008527 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007286 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024320 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006758 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007553 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007494 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022404 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022404 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008129 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005750 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.006241 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006029 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007563 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013618 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.009945 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.009945 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005810 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006758 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005698 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012270 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007286 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012270 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008527 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024320 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006758 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007286 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024320 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007553 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007494 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012294 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008211 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006714 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014528 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007791 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012704 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005864 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.013740 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008589 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019865 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008521 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007119 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007312 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007796 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.010792 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020503 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.007554 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006353 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006787 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005864 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008211 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006714 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007796 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012294 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.010792 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.013740 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008589 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020503 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008521 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007119 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007312 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006787 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006353 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014528 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019865 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007791 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012704 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.007554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.005597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4042 % Double Excitation Contribution : 3.5958 % ||T1||/||T2|| : 5.1778 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 | | 0.692359 | | 7 2 | 1 1 | 4 | | 0.692359 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.068191 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.058061 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.068191 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.058062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196371 Printed all double excitations greater than 0.037925 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8326 % Double Excitation Contribution : 99.1674 % ||T1||/||T2|| : 0.0916 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 | | 0.050777 | | 7 2 | 1 1 | 4 | | 0.050771 | | 8 1 | 1 3 | 3 | | 0.054110 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.683507 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.018250 Printed all double excitations greater than 0.199166 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= 0.203953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202872 5.520434 2 0.221969 6.040094 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= 0.221969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202525 5.510987 2 0.221622 6.030634 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= 0.221622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202532 5.511166 2 0.221628 6.030813 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.945625082215926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9040 % Double Excitation Contribution : 2.0960 % ||T1||/||T2|| : 6.8344 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 | | -0.696983 | | 7 2 | 1 1 | 4 | | 0.696983 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006498 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006498 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011246 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011246 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.010265 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.008150 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.010265 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.008150 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014891 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.005850 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014891 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.005850 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012288 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005879 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.026711 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011012 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.025633 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.014901 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014505 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016783 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.016040 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012288 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005879 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.025633 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.014901 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.026711 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011012 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014505 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.016040 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016783 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.009861 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.009861 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022429 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022429 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008087 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.006208 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006068 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010029 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007579 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013662 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010029 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005836 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006104 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012482 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006780 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007214 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012482 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024337 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008544 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007214 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024337 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006780 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007599 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007553 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022429 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022429 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008087 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.006208 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006068 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007579 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013662 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010029 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010029 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005836 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006780 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006104 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012482 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007214 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012482 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008544 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024337 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006780 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007214 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024337 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007599 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007553 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012288 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.012633 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008595 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014505 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007780 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012635 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005879 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011582 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008612 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019740 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008502 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007195 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007287 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.011554 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.012483 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020484 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.007591 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006304 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006734 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005879 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.012633 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008595 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.011554 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012288 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.012483 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011582 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008612 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020484 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008502 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007195 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007287 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006734 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006304 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014505 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019740 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007780 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012635 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.007591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197893 Printed all double excitations greater than 0.005791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3406 % Double Excitation Contribution : 3.6594 % ||T1||/||T2|| : 5.1310 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 | | 0.691819 | | 7 2 | 1 1 | 4 | | 0.691819 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.066336 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.055220 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.066336 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.055220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196306 Printed all double excitations greater than 0.038259 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202895 5.521047 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202888 5.520864 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.964365344447216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9008 % Double Excitation Contribution : 2.0992 % ||T1||/||T2|| : 6.8292 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 | | -0.696969 | | 7 2 | 1 1 | 4 | | 0.696969 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006502 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006502 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011256 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011256 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.010287 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.008166 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.010287 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.008166 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014901 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.005858 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014901 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.005858 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012289 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005880 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.026777 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011056 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.025690 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.014941 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014506 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016784 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.016041 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012289 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005880 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.025690 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.014941 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.026777 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011056 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014506 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.016041 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016784 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.009870 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.009870 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022432 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022432 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008086 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.006207 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006070 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010032 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007580 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013664 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010032 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005838 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006108 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012484 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006781 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007216 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012484 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024341 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008547 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007216 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024341 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006781 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007603 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007555 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022432 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022432 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008086 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.006207 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006070 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007580 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013664 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010032 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010032 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005838 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006781 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006108 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012484 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007216 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012484 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008547 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024341 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006781 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007216 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024341 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007603 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007555 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012289 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.012703 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008633 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014506 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007781 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012633 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005880 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011558 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008615 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019733 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008502 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007197 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007288 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.011616 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.012518 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020476 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.007592 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006305 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006734 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005880 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.012703 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008633 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.011616 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012289 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.012518 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011558 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008615 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020476 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008502 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007197 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007288 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006734 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006305 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014506 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019733 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007781 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012633 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.007592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197890 Printed all double excitations greater than 0.005795 ******************************************************************************* -------------------------- 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= 0.740843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1471461534 4.0040505139 2 0.1767565183 4.8097895317 3 0.6453068535 17.5596927232 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.020107225474419 @@ 8 2 -108.990496860503939 @@ 8 3 -108.521946525356427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4600 % Double Excitation Contribution (+/-): 0.0849 % / 0.4551 % ||T1||/||T2|| : 13.5720 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 | | 0.701631 | | 7 2 | 1 1 | 4 | | 0.701631 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016889 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9551 % Double Excitation Contribution (+/-): 0.1040 % / 0.9409 % ||T1||/||T2|| : 9.7314 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 | | -0.700763 | | 7 2 | 1 1 | 4 | | 0.700763 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.034543 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.030099 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.034543 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.030099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0712 % Double Excitation Contribution (+/-): 0.3759 % / 98.5529 % ||T1||/||T2|| : 0.1041 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 | | 0.038513 | | 8 1 | 1 3 | 3 | | -0.094758 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692736 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.020700 Printed all double excitations greater than 0.198926 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= 0.645307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149638 4.071864 2 0.179533 4.885332 3 0.649062 17.661865 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= 0.649062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149550 4.069459 2 0.179431 4.882559 3 0.648918 17.657967 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= 0.648918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149553 4.069551 2 0.179434 4.882658 3 0.648924 17.658113 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.518329649919650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4585 % Double Excitation Contribution (+/-): 0.0842 % / 0.4572 % ||T1||/||T2|| : 13.5526 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 | | 0.701575 | | 7 2 | 1 1 | 4 | | 0.701575 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016838 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9601 % Double Excitation Contribution (+/-): 0.1034 % / 0.9365 % ||T1||/||T2|| : 9.7551 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 | | -0.700733 | | 7 2 | 1 1 | 4 | | 0.700733 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.034333 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.029713 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.034333 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.029713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.020395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0814 % Double Excitation Contribution (+/-): 0.3748 % / 98.5438 % ||T1||/||T2|| : 0.1046 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 | | 0.038800 | | 8 1 | 1 3 | 3 | | -0.095182 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692637 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.020798 Printed all double excitations greater than 0.198916 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= 0.179434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157857 4.295517 2 0.188891 5.139972 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= 0.188891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157736 4.292222 2 0.188749 5.136124 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= 0.188749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157738 4.292271 2 0.188751 5.136179 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.978502257092458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4544 % Double Excitation Contribution (+/-): 0.0821 % / 0.4635 % ||T1||/||T2|| : 13.5012 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 | | 0.701377 | | 7 2 | 1 1 | 4 | | 0.701377 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016640 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9808 % Double Excitation Contribution (+/-): 0.1010 % / 0.9182 % ||T1||/||T2|| : 9.8545 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 | | -0.700631 | | 7 2 | 1 1 | 4 | | 0.700631 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.033507 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.028297 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.033507 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.028297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020192 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158137 4.303116 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158132 4.302981 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.009121730001340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4543 % Double Excitation Contribution (+/-): 0.0820 % / 0.4637 % ||T1||/||T2|| : 13.4998 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 | | 0.701371 | | 7 2 | 1 1 | 4 | | 0.701371 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016636 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.014775 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7384464536 Total MP2 energy: -109.1863186696 Total CC2 energy: -109.2082738911 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7376655 | 20.07290 | 161898.871 | 88.83 | | ^1Ag | 2 | 0.9191942 | 25.01255 | 201739.798 | 54.63 | | ^1Ag | 3 | 0.9471626 | 25.77361 | 207878.162 | 63.44 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6811233 | 18.53431 | 149489.282 | 96.66 | | ^3Ag | 2 | 0.9216399 | 25.07910 | 202276.576 | 92.11 | | ^3Ag | 3 | 0.9496855 | 25.84226 | 208431.884 | 82.59 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4787098 | 13.02636 | 105064.650 | 85.09 | | ^1B3u | 2 | 0.9764981 | 26.57186 | 214316.549 | 83.50 | | ^1B3u | 3 | 1.0361368 | 28.19472 | 227405.737 | 93.62 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3939931 | 10.72110 | 86471.489 | 96.92 | | ^3B3u | 2 | 0.9511561 | 25.88227 | 208754.624 | 92.31 | | ^3B3u | 3 | 1.0067820 | 27.39593 | 220963.109 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4787097 | 13.02635 | 105064.630 | 85.09 | | ^1B2u | 2 | 0.9764981 | 26.57186 | 214316.558 | 83.50 | | ^1B2u | 3 | 1.0361373 | 28.19473 | 227405.848 | 93.62 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3939933 | 10.72110 | 86471.537 | 96.92 | | ^3B2u | 2 | 0.9511561 | 25.88227 | 208754.626 | 92.31 | | ^3B2u | 3 | 1.0067832 | 27.39596 | 220963.362 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9471623 | 25.77360 | 207878.095 | 48.13 | | ^1B1g | 2 | 0.9553302 | 25.99586 | 209670.752 | 48.70 | | ^1B1g | 3 | 1.0702001 | 29.12162 | 234881.761 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9496865 | 25.84228 | 208432.091 | 82.59 | | ^3B1g | 2 | 0.9541663 | 25.96418 | 209415.288 | 78.70 | | ^3B1g | 3 | 1.0701996 | 29.12161 | 234881.664 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2827526 | 7.69409 | 62057.022 | 97.66 | | ^1B1u | 2 | 0.4149358 | 11.29098 | 91067.887 | 97.00 | | ^1B1u | 3 | 0.6446322 | 17.54134 | 141480.418 | 94.10 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1635675 | 4.45090 | 35898.917 | 99.49 | | ^3B1u | 2 | 0.2115659 | 5.75700 | 46433.338 | 99.46 | | ^3B1u | 3 | 0.4748435 | 12.92115 | 104216.095 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2477759 | 6.74233 | 54380.533 | 94.55 | | ^1B2g | 2 | 0.5599101 | 15.23593 | 122886.053 | 97.78 | | ^1B2g | 3 | 0.8044868 | 21.89120 | 176564.441 | 84.09 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2076528 | 5.65052 | 45574.522 | 98.54 | | ^3B2g | 2 | 0.5063309 | 13.77796 | 111126.783 | 99.41 | | ^3B2g | 3 | 0.7783010 | 21.17865 | 170817.324 | 97.41 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2477759 | 6.74233 | 54380.533 | 94.55 | | ^1B3g | 2 | 0.5599101 | 15.23593 | 122886.053 | 97.78 | | ^1B3g | 3 | 0.8044868 | 21.89120 | 176564.441 | 84.09 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2076528 | 5.65052 | 45574.522 | 98.54 | | ^3B3g | 2 | 0.5063309 | 13.77796 | 111126.783 | 99.41 | | ^3B3g | 3 | 0.7783010 | 21.17865 | 170817.324 | 97.41 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2551391 | 6.94269 | 55996.570 | 98.17 | | ^1Au | 2 | 0.2827522 | 7.69408 | 62056.944 | 97.66 | | ^1Au | 3 | 1.1387633 | 30.98733 | 249929.663 | 90.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2115590 | 5.75681 | 46431.844 | 99.46 | | ^3Au | 2 | 0.2501249 | 6.80625 | 54896.079 | 99.27 | | ^3Au | 3 | 1.1305874 | 30.76485 | 248135.254 | 97.69 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4706083489 2 ^1Ag -108.2890797280 3 ^1Ag -108.2611112846 1 ^3Ag -108.5271505997 2 ^3Ag -108.2866339896 3 ^3Ag -108.2585883427 1 ^1B3u -108.7295641160 2 ^1B3u -108.2317758363 3 ^1B3u -108.1721371047 1 ^3B3u -108.8142807939 2 ^3B3u -108.2571178293 3 ^3B3u -108.2014918792 1 ^1B2u -108.7295642102 2 ^1B2u -108.2317757927 3 ^1B2u -108.1721365982 1 ^3B2u -108.8142805765 2 ^3B2u -108.2571178203 3 ^3B2u -108.2014907247 1 ^1B1g -108.2611115893 2 ^1B1g -108.2529436440 3 ^1B1g -108.1380738327 1 ^3B1g -108.2585873981 2 ^3B1g -108.2541076217 3 ^3B1g -108.1380742739 1 ^1B1u -108.9255212935 2 ^1B1u -108.7933380635 3 ^1B1u -108.5636416680 1 ^3B1u -109.0447063898 2 ^3B1u -108.9967080326 3 ^3B1u -108.7334304193 1 ^1B2g -108.9604979482 2 ^1B2g -108.6483638316 3 ^1B2g -108.4037870971 1 ^3B2g -109.0006210863 2 ^3B2g -108.7019430081 3 ^3B2g -108.4299728872 1 ^1B3g -108.9604979482 2 ^1B3g -108.6483638316 3 ^1B3g -108.4037870971 1 ^3B3g -109.0006210863 2 ^3B3g -108.7019430081 3 ^3B3g -108.4299728872 1 ^1Au -108.9531347448 2 ^1Au -108.9255216454 3 ^1Au -108.0695105448 1 ^3Au -108.9967148435 2 ^3Au -108.9581489509 3 ^3Au -108.0776864759 Total SCF energy: -108.7384464536 Total RSTAR energy: -109.2082738911 Total CCSD energy: -109.1377555766 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3703262 | 10.07709 | 81277.201 | 0.55 | | ^1Ag | 2 | 0.4370404 | 11.89247 | 95919.286 | 0.00 | | ^1Ag | 3 | 0.5148060 | 14.00858 | 112986.863 | 0.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3691198 | 10.04426 | 81012.422 | 0.11 | | ^3Ag | 2 | 0.5646704 | 15.36546 | 123930.833 | 5.26 | | ^3Ag | 3 | 0.5699549 | 15.50926 | 125090.632 | 5.82 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4181304 | 11.37791 | 91769.016 | 45.37 | | ^1B3u | 2 | 0.5414428 | 14.73341 | 118832.958 | 37.94 | | ^1B3u | 3 | 0.5733569 | 15.60184 | 125837.304 | 17.93 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3791723 | 10.31780 | 83218.711 | 94.66 | | ^3B3u | 2 | 0.4296857 | 11.69234 | 94305.099 | 1.61 | | ^3B3u | 3 | 0.4785910 | 13.02312 | 105038.583 | 0.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4181304 | 11.37791 | 91769.016 | 45.37 | | ^1B2u | 2 | 0.5414428 | 14.73341 | 118832.965 | 37.94 | | ^1B2u | 3 | 0.5733569 | 15.60183 | 125837.291 | 17.93 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3791723 | 10.31780 | 83218.709 | 94.66 | | ^3B2u | 2 | 0.4296857 | 11.69234 | 94305.106 | 1.61 | | ^3B2u | 3 | 0.4924050 | 13.39902 | 108070.411 | 19.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4370404 | 11.89247 | 95919.275 | 0.00 | | ^1B1g | 2 | 0.5148060 | 14.00858 | 112986.863 | 0.05 | | ^1B1g | 3 | 0.5260527 | 14.31462 | 115455.231 | 2.16 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3691198 | 10.04426 | 81012.425 | 0.11 | | ^3B1g | 2 | 0.4287069 | 11.66571 | 94090.298 | 0.40 | | ^3B1g | 3 | 0.5406812 | 14.71268 | 118665.810 | 4.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2388774 | 6.50018 | 52427.521 | 96.11 | | ^1B1u | 2 | 0.3986097 | 10.84672 | 87484.712 | 96.32 | | ^1B1u | 3 | 0.6803248 | 18.51258 | 149314.042 | 92.35 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0990743 | 2.69595 | 21744.298 | 99.50 | | ^3B1u | 2 | 0.1645137 | 4.47665 | 36106.585 | 99.43 | | ^3B1u | 3 | 0.4507831 | 12.26643 | 98935.455 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2305267 | 6.27295 | 50594.772 | 94.38 | | ^1B2g | 2 | 0.5129848 | 13.95903 | 112587.141 | 95.69 | | ^1B2g | 3 | 0.6752723 | 18.37509 | 148205.137 | 47.44 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1840241 | 5.00755 | 40388.627 | 98.82 | | ^3B2g | 2 | 0.4591138 | 12.49312 | 100763.829 | 99.10 | | ^3B2g | 3 | 0.6679659 | 18.17628 | 146601.571 | 51.08 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2305267 | 6.27295 | 50594.772 | 94.38 | | ^1B3g | 2 | 0.5129848 | 13.95903 | 112587.141 | 95.69 | | ^1B3g | 3 | 0.6752723 | 18.37509 | 148205.137 | 47.44 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1840241 | 5.00755 | 40388.627 | 98.82 | | ^3B3g | 2 | 0.4591138 | 12.49312 | 100763.829 | 99.10 | | ^3B3g | 3 | 0.6679659 | 18.17628 | 146601.571 | 51.08 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2177757 | 5.92598 | 47796.251 | 97.53 | | ^1Au | 2 | 0.2388774 | 6.50019 | 52427.533 | 96.11 | | ^1Au | 3 | 0.9714603 | 26.43478 | 213210.888 | 0.58 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1645135 | 4.47664 | 36106.534 | 99.43 | | ^3Au | 2 | 0.2015707 | 5.48502 | 44239.660 | 99.03 | | ^3Au | 3 | 0.7408425 | 20.15935 | 162596.141 | 1.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7674293947 2 ^1Ag -108.7007151492 3 ^1Ag -108.6229495462 1 ^3Ag -108.7686358185 2 ^3Ag -108.5730851459 3 ^3Ag -108.5678007140 1 ^1B3u -108.7196251690 2 ^1B3u -108.5963127748 3 ^1B3u -108.5643986275 1 ^3B3u -108.7585832274 2 ^3B3u -108.7080699250 3 ^3B3u -108.6591645757 1 ^1B2u -108.7196251684 2 ^1B2u -108.5963127418 3 ^1B2u -108.5643986843 1 ^3B2u -108.7585832348 2 ^3B2u -108.7080698917 3 ^3B2u -108.6453505483 1 ^1B1g -108.7007151970 2 ^1B1g -108.6229495471 3 ^1B1g -108.6117028347 1 ^3B1g -108.7686358065 2 ^3B1g -108.7090486287 3 ^3B1g -108.5970743578 1 ^1B1u -108.8988782127 2 ^1B1u -108.7391458959 3 ^1B1u -108.4574307370 1 ^3B1u -109.0386812621 2 ^3B1u -108.9732418670 3 ^3B1u -108.6869724728 1 ^1B2g -108.9072288324 2 ^1B2g -108.6247708118 3 ^1B2g -108.4624832782 1 ^3B2g -108.9537314478 2 ^3B2g -108.6786417842 3 ^3B2g -108.4697896645 1 ^1B3g -108.9072288324 2 ^1B3g -108.6247708118 3 ^1B3g -108.4624832782 1 ^3B3g -108.9537314478 2 ^3B3g -108.6786417842 3 ^3B3g -108.4697896645 1 ^1Au -108.9199798317 2 ^1Au -108.8988781586 3 ^1Au -108.1662952824 1 ^3Au -108.9732420995 2 ^3Au -108.9361848510 3 ^3Au -108.3969130384 Total SCF energy: -108.7384464536 Total RSTAR energy: -109.1377555766 Total CC3 energy: -109.1672533788 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3133973 | 8.52798 | 68782.763 | 0.41 | | ^1Ag | 2 | 0.3875673 | 10.54624 | 85061.185 | 0.00 | | ^1Ag | 3 | 0.4479053 | 12.18812 | 98303.843 | 0.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3157767 | 8.59272 | 69304.982 | 0.11 | | ^3Ag | 2 | 0.4927899 | 13.40950 | 108154.884 | 2.40 | | ^3Ag | 3 | 0.4933941 | 13.42594 | 108287.492 | 2.58 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3633150 | 9.88630 | 79738.426 | 21.71 | | ^1B3u | 2 | 0.4366954 | 11.88309 | 95843.565 | 0.03 | | ^1B3u | 3 | 0.4785936 | 13.02319 | 105039.149 | 10.79 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3492870 | 9.50458 | 76659.637 | 23.36 | | ^3B3u | 2 | 0.3611292 | 9.82682 | 79258.691 | 63.32 | | ^3B3u | 3 | 0.4026908 | 10.95777 | 88380.417 | 0.15 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3633150 | 9.88630 | 79738.426 | 21.71 | | ^1B2u | 2 | 0.4366954 | 11.88309 | 95843.566 | 0.03 | | ^1B2u | 3 | 0.4785938 | 13.02320 | 105039.188 | 10.78 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3492871 | 9.50459 | 76659.660 | 23.36 | | ^3B2u | 2 | 0.3611360 | 9.82701 | 79260.196 | 63.35 | | ^3B2u | 3 | 0.4214725 | 11.46885 | 92502.525 | 69.46 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3875662 | 10.54621 | 85060.958 | 0.00 | | ^1B1g | 2 | 0.4479051 | 12.18812 | 98303.800 | 0.04 | | ^1B1g | 3 | 0.4665654 | 12.69589 | 102399.272 | 0.95 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3157783 | 8.59276 | 69305.323 | 0.11 | | ^3B1g | 2 | 0.3674561 | 9.99899 | 80647.289 | 0.30 | | ^3B1g | 3 | 0.4616206 | 12.56134 | 101314.009 | 0.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2216260 | 6.03075 | 48641.291 | 96.34 | | ^1B1u | 2 | 0.3389885 | 9.22435 | 74399.368 | 96.75 | | ^1B1u | 3 | 0.6174122 | 16.80064 | 135506.312 | 91.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1014926 | 2.76176 | 22275.058 | 99.48 | | ^3B1u | 2 | 0.1581333 | 4.30303 | 34706.242 | 99.45 | | ^3B1u | 3 | 0.4438821 | 12.07865 | 97420.862 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2231173 | 6.07133 | 48968.578 | 93.70 | | ^1B2g | 2 | 0.4943723 | 13.45255 | 108502.172 | 94.31 | | ^1B2g | 3 | 0.6105434 | 16.61373 | 133998.787 | 33.68 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1786522 | 4.86137 | 39209.635 | 98.72 | | ^3B2g | 2 | 0.4459993 | 12.13626 | 97885.540 | 98.91 | | ^3B2g | 3 | 0.5840121 | 15.89178 | 128175.849 | 14.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2231173 | 6.07133 | 48968.578 | 93.70 | | ^1B3g | 2 | 0.4943723 | 13.45255 | 108502.172 | 94.31 | | ^1B3g | 3 | 0.6105434 | 16.61373 | 133998.787 | 33.68 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1786522 | 4.86137 | 39209.635 | 98.72 | | ^3B3g | 2 | 0.4459993 | 12.13626 | 97885.540 | 98.91 | | ^3B3g | 3 | 0.5840121 | 15.89178 | 128175.849 | 14.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2028880 | 5.52086 | 44528.776 | 97.90 | | ^1Au | 2 | 0.2216283 | 6.03081 | 48641.788 | 96.34 | | ^1Au | 3 | 0.8187423 | 22.27911 | 179693.157 | 0.83 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1581316 | 4.30298 | 34705.885 | 99.45 | | ^3Au | 2 | 0.1887511 | 5.13618 | 41426.082 | 98.98 | | ^3Au | 3 | 0.6489237 | 17.65811 | 142422.295 | 1.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8538560494 2 ^1Ag -108.7796861005 3 ^1Ag -108.7193481074 1 ^3Ag -108.8514766455 2 ^3Ag -108.6744634640 3 ^3Ag -108.6738592590 1 ^1B3u -108.8039383737 2 ^1B3u -108.7305579615 3 ^1B3u -108.6886597969 1 ^3B3u -108.8179663668 2 ^3B3u -108.8061242089 3 ^3B3u -108.7645625663 1 ^1B2u -108.8039383740 2 ^1B2u -108.7305579582 3 ^1B2u -108.6886596190 1 ^3B2u -108.8179662652 2 ^3B2u -108.8061173516 3 ^3B2u -108.7457808610 1 ^1B1g -108.7796871345 2 ^1B1g -108.7193483045 3 ^1B1g -108.7006879606 1 ^3B1g -108.8514750899 2 ^3B1g -108.7997972896 3 ^3B1g -108.7056327817 1 ^1B1u -108.9456273497 2 ^1B1u -108.8282649133 3 ^1B1u -108.5498411870 1 ^3B1u -109.0657607450 2 ^3B1u -109.0091201039 3 ^3B1u -108.7233712685 1 ^1B2g -108.9441361190 2 ^1B2g -108.6728811030 3 ^1B2g -108.5567099757 1 ^3B2g -108.9886011328 2 ^3B2g -108.7212540379 3 ^3B2g -108.5832412354 1 ^1B3g -108.9441361190 2 ^1B3g -108.6728811030 3 ^1B3g -108.5567099757 1 ^3B3g -108.9886011328 2 ^3B3g -108.7212540379 3 ^3B3g -108.5832412354 1 ^1Au -108.9643653444 2 ^1Au -108.9456250822 3 ^1Au -108.3485111041 1 ^3Au -109.0091217300 2 ^3Au -108.9785022571 3 ^3Au -108.5183296499 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1968.680 431.118 Date and time (Linux) : Wed Oct 9 08:33:15 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 32 minutes 49 seconds Total wall time used in DALTON: 7 minutes 11 seconds Date and time (Linux) : Wed Oct 9 08:33:15 2019 Host name : nazare086.cluster