************************************************************************ *************** 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 08:26:01 2019 Host name : nazare020.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 2.400 ******************************************************************* *********** 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 1.20000000 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 1.2000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000 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: 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.293229 0.000000 1.000000 0.000000 IC 11.293229 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44750.62 MHz ( 1.492720 cm-1) @ Nuclear repulsion energy : 20.416666666667 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: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.682495 -1.298979 -0.508019 Huckel EHT eigenvalues for symmetry : 2 -0.619055 Huckel EHT eigenvalues for symmetry : 3 -0.619055 Huckel EHT eigenvalues for symmetry : 5 -15.681787 -0.832970 -0.273349 Huckel EHT eigenvalues for symmetry : 6 -0.398345 Huckel EHT eigenvalues for symmetry : 7 -0.398345 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:26:01 2019 Host name : nazare020.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 -108.658105690 2.16D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.014669 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.861885995 2.94D-01 -2.04D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006953 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.867331118 6.88D-02 -5.45D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010099 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.867713369 1.34D-02 -3.82D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009532 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.867729312 1.64D-03 -1.59D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009613 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.867729548 1.37D-04 -2.36D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009600 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.867729550 1.78D-05 -1.57D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009601 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.867729550 1.65D-06 -3.47D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009601 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.867729550 1.80D-07 -2.27D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.867729549823 1.80D-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 -15.73769115 -1.35289335 -0.60818950 0.84517797 0.89089356 1.81699989 2.57132351 3.79760080 2 B3u -0.54498093 0.90839370 1.74744968 3 B2u -0.54498093 0.90839370 1.74744968 4 B1g 1.81699989 5 B1u -15.73617295 -0.82703667 0.49965581 0.92061389 1.42215172 2.19421995 3.07245706 4.09264631 6 B2g 0.09362323 1.02054346 2.80038066 7 B3g 0.09362323 1.02054346 2.80038066 8 Au 2.19421995 E(LUMO) : 0.09362323 au (symmetry 6) - E(HOMO) : -0.54498093 au (symmetry 2) ------------------------------------------ gap : 0.63860417 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.867729549823 @ Nuclear repulsion: 20.416666666667 @ Electronic energy: -129.284396216490 @ Final gradient norm: 0.000000180079 Date and time (Linux) : Wed Oct 9 08:26:01 2019 Host name : nazare020.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 0.0003 -0.0100 -0.4195 -0.0820 -0.0000 0.2185 2 N :s 0.0016 0.6645 0.2046 -1.7247 -0.4513 -0.0000 0.7269 3 N :s 0.0008 -0.1519 0.1835 2.0640 0.7833 0.0000 -0.8139 4 N :pz -0.0018 -0.2583 0.6742 0.1027 -0.8405 0.0000 -0.5807 5 N :pz 0.0013 0.0771 -0.0787 -0.3261 1.2058 -0.0000 0.6924 6 N :dxx -0.0006 -0.0047 0.0023 -0.0879 -0.0537 -0.3379 0.2973 7 N :dyy -0.0006 -0.0047 0.0023 -0.0879 -0.0537 0.3379 0.2973 8 N :dzz -0.0005 0.0174 -0.0196 -0.1624 0.0159 0.0000 -0.3282 Orbital 8 1 N :s 0.2302 2 N :s 2.2569 3 N :s -0.3874 4 N :pz -0.1152 5 N :pz 0.0251 6 N :dxx -0.5358 7 N :dyy -0.5358 8 N :dzz -0.5199 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6139 -1.0166 0.2884 2 N :px 0.0070 1.0953 -0.1511 3 N :dxz -0.0422 0.0867 0.6087 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6139 -1.0166 0.2884 2 N :py 0.0070 1.0953 -0.1511 3 N :dyz -0.0422 0.0867 0.6087 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6757 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7073 0.0076 0.0192 -0.0974 0.6532 -0.0000 -0.1399 2 N :s 0.0012 0.7012 -0.3912 -0.2825 2.5769 -0.0000 -0.3393 3 N :s -0.0007 0.0329 -1.8495 -0.0207 -6.3515 0.0000 2.9180 4 N :pz -0.0020 0.2675 0.3957 -1.0560 -0.3236 0.0000 -0.9483 5 N :pz 0.0017 -0.0381 1.5729 1.3794 2.4448 -0.0000 -1.1546 6 N :dxx -0.0005 0.0012 -0.0028 -0.0065 0.1349 -0.3717 -0.3049 7 N :dyy -0.0005 0.0012 -0.0028 -0.0065 0.1349 0.3717 -0.3049 8 N :dzz 0.0001 -0.0090 -0.0127 -0.1629 0.0851 -0.0000 0.7167 Orbital 8 1 N :s 0.0148 2 N :s 1.5177 3 N :s 1.9340 4 N :pz 0.4173 5 N :pz -1.0003 6 N :dxx -0.6180 7 N :dyy -0.6180 8 N :dzz -0.7007 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6530 -1.0611 -0.0904 2 N :px 0.2597 1.5514 -0.3296 3 N :dxz 0.0125 -0.0184 0.9471 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6530 -1.0611 -0.0904 2 N :py 0.2597 1.5514 -0.3296 3 N :dyz 0.0125 -0.0184 0.9471 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7433 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:26:01 2019 Host name : nazare020.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 : -109.2439774327025646 Iter. 1: Coupled cluster CC2 energy : -109.2434710872397829 Iter. 2: Coupled cluster CC2 energy : -109.2537055069288527 Iter. 3: Coupled cluster CC2 energy : -109.2555328488782465 Iter. 4: Coupled cluster CC2 energy : -109.2555387090021526 Iter. 5: Coupled cluster CC2 energy : -109.2555483654235786 Iter. 6: Coupled cluster CC2 energy : -109.2555495119008526 Iter. 7: Coupled cluster CC2 energy : -109.2555494992129468 Iter. 8: Coupled cluster CC2 energy : -109.2555495031979120 CC2 energy converged to within 0.10D-07 is -109.255549503198 Final 2-norm of the CC vector function: 1.89694858D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8677295498 Total MP2 energy: -109.2439774327 Total CC2 energy: -109.2555495032 +--------------------------------------------+ ! 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 0.8544286810 23.2501871174 2 1.0134678925 27.5778642086 3 1.0312354650 28.0613444499 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.401120822244138 @@ 1 2 -108.242081610648157 @@ 1 3 -108.224314038167407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4679 % Double Excitation Contribution : 8.5321 % ||T1||/||T2|| : 3.2742 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 | | -0.939772 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | 0.064625 | | 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.062832 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.146507 | | 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.062835 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.146509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191278 Printed all double excitations greater than 0.058420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5927 % Double Excitation Contribution : 12.4073 % ||T1||/||T2|| : 2.6570 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 | | 0.501220 | | 1 1 | 2 3 | 12 | | 0.564837 | | 2 2 | 1 1 | 16 | | -0.383628 | | 3 3 | 1 1 | 18 | | -0.383625 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.107864 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.184416 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.107859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.187182 Printed all double excitations greater than 0.070448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9234 % Double Excitation Contribution : 11.0766 % ||T1||/||T2|| : 2.8334 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 | | 0.665348 | | 3 3 | 1 1 | 18 | | -0.665210 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.178013 | | 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | -0.112612 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.177977 | | 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | 0.112588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.188598 Printed all double excitations greater than 0.066563 -------------------------- 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 0.8037020777 21.8698460265 2 0.9507892337 25.8722911413 3 1.0129094851 27.5626691699 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.451847425501427 @@ 1 2 -108.304760269482131 @@ 1 3 -108.242640018065146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5469 % Double Excitation Contribution (+/-): 0.8012 % / 1.6518 % ||T1||/||T2|| : 6.3060 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 | | 0.959675 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.050544 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.065485 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.050544 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.065485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.197532 Printed all double excitations greater than 0.031325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1173 % Double Excitation Contribution (+/-): 0.9793 % / 0.9034 % ||T1||/||T2|| : 7.2190 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 | | 0.644337 | | 1 1 | 2 3 | 12 | | 0.494654 | | 2 2 | 1 1 | 16 | | 0.369168 | | 3 3 | 1 1 | 18 | | 0.369168 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1068 | -0.028277 | | 7 5 3 1 | 1 2 1 3 | 22 14 | (+) 1128 | -0.028277 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.059755 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035490 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4029 % Double Excitation Contribution (+/-): 1.7256 % / 0.8716 % ||T1||/||T2|| : 6.1240 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 | | 0.420974 | | 1 1 | 2 3 | 12 | | 0.343233 | | 2 2 | 1 1 | 16 | | -0.574645 | | 3 3 | 1 1 | 18 | | -0.574645 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1068 | -0.034520 | | 7 5 3 1 | 1 2 1 3 | 22 14 | (-) 1128 | -0.034520 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.108541 | | 7 6 3 2 | 2 1 1 1 | 23 19 | (+) 1155 | 0.034517 | | 7 6 3 2 | 1 2 1 1 | 22 20 | (+) 1134 | 0.034517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197386 Printed all double excitations greater than 0.032231 ******************************************************************************* -------------------------- 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.961 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4977788209 13.5452507458 2 1.0074676172 27.4145884095 3 1.0576641415 28.7805053198 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.757770682345608 @@ 2 2 -108.248081886044233 @@ 2 3 -108.197885361685749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4663 % Double Excitation Contribution : 10.5337 % ||T1||/||T2|| : 2.9143 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 | | 0.938476 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.089243 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.193945 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.156610 | | 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.065261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189173 Printed all double excitations greater than 0.064911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8839 % Double Excitation Contribution : 9.1161 % ||T1||/||T2|| : 3.1575 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 | | -0.944752 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.127225 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.111580 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.103709 | | 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.087749 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | -0.092718 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | -0.091776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.190666 Printed all double excitations greater than 0.060386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7270 % Double Excitation Contribution : 3.2730 % ||T1||/||T2|| : 5.4362 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 | | 0.968255 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.045306 | | 6 5 5 5 | 1 2 1 2 | 13 27 | 481 | -0.036581 | | 2 1 3 3 | 2 1 1 1 | 7 8 | 628 | -0.037918 | | 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.056683 | | 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.052777 | | 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.052029 | | 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | 0.044565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036183 ******************************************************************************* -------------------------- 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 0.4023981544 10.9498107841 2 0.9835528546 26.7638346175 3 1.0185123598 27.7151311441 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.853151348821612 @@ 2 2 -108.271996648589948 @@ 2 3 -108.237037143436751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8539 % Double Excitation Contribution (+/-): 0.5513 % / 1.5948 % ||T1||/||T2|| : 6.7525 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 | | 0.981701 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.031240 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052822 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.052607 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.069797 | | 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0310 % Double Excitation Contribution (+/-): 0.8875 % / 2.0815 % ||T1||/||T2|| : 5.7167 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 | | 0.436973 | | 2 1 | 1 3 | 5 | | 0.868675 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.037587 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.071772 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.055954 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.059562 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.041151 | | 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.035144 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.041510 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.040438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197009 Printed all double excitations greater than 0.034462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7393 % Double Excitation Contribution (+/-): 0.3335 % / 0.9272 % ||T1||/||T2|| : 8.8498 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 | | -0.896493 | | 2 1 | 1 3 | 5 | | 0.411058 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.036221 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.025939 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.026795 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.026356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022456 ******************************************************************************* -------------------------- 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 0.4977787379 13.5452484892 2 1.0074675269 27.4145859548 3 1.0576641627 28.7805058952 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.757770765272298 @@ 3 2 -108.248081976251555 @@ 3 3 -108.197885340537979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4663 % Double Excitation Contribution : 10.5337 % ||T1||/||T2|| : 2.9143 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 | | 0.938476 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.089243 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.156613 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.193945 | | 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.065261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189173 Printed all double excitations greater than 0.064911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8838 % Double Excitation Contribution : 9.1162 % ||T1||/||T2|| : 3.1575 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 | | -0.944752 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.111581 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.127225 | | 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.087749 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.103709 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | -0.091777 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | -0.092719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.190666 Printed all double excitations greater than 0.060386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7270 % Double Excitation Contribution : 3.2730 % ||T1||/||T2|| : 5.4363 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 | | 0.968256 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.045305 | | 7 5 5 5 | 3 2 1 2 | 15 27 | 483 | -0.036580 | | 2 4 3 3 | 2 1 1 1 | 7 12 | 664 | -0.037918 | | 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | -0.052772 | | 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | -0.056678 | | 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | 0.044566 | | 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | 0.052029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.196700 Printed all double excitations greater than 0.036183 ******************************************************************************* -------------------------- 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 0.4023982668 10.9498138434 2 0.9835530613 26.7638402417 3 1.0185129708 27.7151477722 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.853151236395149 @@ 3 2 -108.271996441906111 @@ 3 3 -108.237036532365153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8539 % Double Excitation Contribution (+/-): 0.5513 % / 1.5948 % ||T1||/||T2|| : 6.7525 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 | | 0.981701 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.031240 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.069797 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052822 | | 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030597 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.052608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0310 % Double Excitation Contribution (+/-): 0.8876 % / 2.0814 % ||T1||/||T2|| : 5.7167 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 | | -0.436968 | | 3 1 | 1 3 | 5 | | -0.868677 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | 0.037587 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.059559 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.071772 | | 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.035144 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.041151 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.040439 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.041510 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.055956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197009 Printed all double excitations greater than 0.034462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7393 % Double Excitation Contribution (+/-): 0.3334 % / 0.9272 % ||T1||/||T2|| : 8.8501 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 | | 0.896502 | | 3 1 | 1 3 | 5 | | -0.411041 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.026803 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.036220 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.026354 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.025927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022456 ******************************************************************************* -------------------------- 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 1.0312354254 28.0613433714 2 1.0370404059 28.2193049264 3 1.2772083901 34.7546082196 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.224314077802248 @@ 4 2 -108.218509097291204 @@ 4 3 -107.978341113083829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.0613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4790 % Double Excitation Contribution : 16.5210 % ||T1||/||T2|| : 2.2479 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 | | 0.644590 | | 3 2 | 1 1 | 4 | | 0.644592 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.185002 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.159922 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.185002 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.159921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.182734 Printed all double excitations greater than 0.081292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9677 % Double Excitation Contribution : 15.0323 % ||T1||/||T2|| : 2.3775 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 | | -0.650477 | | 3 2 | 1 1 | 4 | | 0.650476 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.164538 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.164538 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.164539 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.164539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.184356 Printed all double excitations greater than 0.077543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution : 99.9999 % ||T1||/||T2|| : 0.0009 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 | -0.683635 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.728513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 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 1.0195584763 27.7435974242 2 1.0363901789 28.2016113508 3 1.2772086898 34.7546163751 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.235991026857675 @@ 4 2 -108.219159324248977 @@ 4 3 -107.978340813374700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4168 % Double Excitation Contribution (+/-): 0.2889 % / 3.2943 % ||T1||/||T2|| : 5.1873 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 | | 0.693129 | | 3 2 | 1 1 | 4 | | 0.693141 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.081089 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.068369 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.081087 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.068368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196384 Printed all double excitations greater than 0.037859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3881 % Double Excitation Contribution (+/-): 0.3059 % / 4.3060 % ||T1||/||T2|| : 4.5479 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 | | -0.689196 | | 3 2 | 1 1 | 4 | | 0.689210 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.100588 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.073313 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.100586 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.073310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0021 % Double Excitation Contribution (+/-): 0.0000 % / 99.9979 % ||T1||/||T2|| : 0.0046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 2 | 1 1 | 4 | | -0.003573 | | 3 2 | 2 1 | 5 | | -0.002789 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.628043 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.777008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9991 Printed all single excitations greater than 0.000913 Printed all double excitations greater than 0.199998 ******************************************************************************* -------------------------- 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 0.3214176342 8.7462187364 2 0.5014099146 13.6440578328 3 0.7347288916 19.9929901586 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.934131868987677 @@ 5 2 -108.754139588601575 @@ 5 3 -108.520820611631663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9096 % Double Excitation Contribution : 2.0904 % ||T1||/||T2|| : 6.8439 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 | | -0.696368 | | 7 3 | 1 1 | 22 | | 0.696368 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.029895 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.035147 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.035147 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.029895 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.036761 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.032098 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.036761 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.032098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5480 % Double Excitation Contribution : 2.4520 % ||T1||/||T2|| : 6.3074 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 | | -0.379570 | | 5 1 | 2 3 | 14 | | 0.207426 | | 6 2 | 1 1 | 19 | | 0.622004 | | 7 3 | 1 1 | 22 | | 0.622004 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.039860 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.032494 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.032494 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.039860 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037352 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8230 % Double Excitation Contribution : 5.1770 % ||T1||/||T2|| : 4.2797 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 | | 0.908574 | | 6 2 | 1 1 | 19 | | 0.215182 | | 7 3 | 1 1 | 22 | | 0.215182 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.046257 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069980 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.100448 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.100448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194754 Printed all double excitations greater than 0.045506 ******************************************************************************* -------------------------- 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 0.2088279096 5.6824964825 2 0.2549352121 6.9371400042 3 0.6264036810 17.0453112351 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.046721593576990 @@ 5 2 -109.000614291130660 @@ 5 3 -108.629145822167004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5496 % Double Excitation Contribution (+/-): 0.1537 % / 0.2967 % ||T1||/||T2|| : 14.8665 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 | | 0.697965 | | 7 3 | 1 1 | 22 | | 0.697965 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003198 | | 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.003455 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003198 | | 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.003455 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007849 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005127 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007849 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005127 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.005483 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005483 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003373 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003373 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.002728 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.002868 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013199 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.005059 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.011605 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.005108 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | -0.002744 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003839 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004382 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.002867 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003247 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005714 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006728 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.002808 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002732 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.002728 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.002868 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002744 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003839 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005714 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006728 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.011573 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.002878 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009981 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011605 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002732 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.002808 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010059 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.005108 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013199 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005059 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004382 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002867 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003247 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003968 | | 1 5 5 5 | 3 2 2 2 | 32 27 | (-) 916 | 0.002951 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.003968 | | 1 5 5 5 | 5 2 2 2 | 34 27 | (-) 918 | 0.002951 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003781 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003781 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003359 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009266 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003828 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009266 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.003973 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003451 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003634 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005491 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004495 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004495 | | 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | 0.003069 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003291 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.002717 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.005727 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.006516 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005502 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003124 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003982 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.009264 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003041 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009492 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009492 | | 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.002922 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003041 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008184 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003445 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009266 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003359 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009266 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003828 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.003973 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003451 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004495 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003634 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005491 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004495 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003041 | | 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003069 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003291 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.002717 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005727 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006516 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005502 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003982 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009264 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003124 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009492 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003041 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008184 | | 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.002922 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009492 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003445 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009981 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.011573 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010059 | | 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.002878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199549 Printed all double excitations greater than 0.002685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5243 % Double Excitation Contribution (+/-): 0.1176 % / 0.3581 % ||T1||/||T2|| : 14.4641 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 | | -0.699923 | | 7 3 | 1 1 | 22 | | 0.699923 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003123 | | 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | 0.003828 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003123 | | 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.003828 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.007907 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005298 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007907 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005298 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.005160 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005160 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003558 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003558 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013432 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.005178 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.011027 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011732 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003149 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002781 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003895 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004138 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003012 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003336 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005805 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006904 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002890 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013613 | | 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.003723 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002781 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003895 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005805 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006904 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013613 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.003723 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.011435 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.011027 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002921 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.002890 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.006042 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011732 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013432 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005178 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003149 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004138 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003012 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003336 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003832 | | 1 5 5 5 | 3 2 2 2 | 32 27 | (-) 916 | -0.002947 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.003832 | | 1 5 5 5 | 5 2 2 2 | 34 27 | (-) 918 | 0.002947 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003716 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003716 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | -0.003578 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009273 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003977 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004192 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003602 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003669 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005508 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.004230 | | 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | -0.003271 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | 0.003172 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | -0.005932 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.006485 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005633 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005640 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002992 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004201 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010369 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.002907 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003929 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009208 | | 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.003001 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003121 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004017 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.003114 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003413 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003578 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009273 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003977 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004192 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003602 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003669 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005508 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004230 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003121 | | 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003271 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003172 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005932 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005640 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006485 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005633 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004017 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.003114 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004201 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010369 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002992 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002907 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003929 | | 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003001 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009208 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003413 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004780 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004742 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004720 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004898 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004780 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004742 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.011435 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002921 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006042 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004720 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.002759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5962 % Double Excitation Contribution (+/-): 0.4569 % / 0.9469 % ||T1||/||T2|| : 8.3807 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 | | 0.968404 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.047117 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.047117 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.036749 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.036749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023696 ******************************************************************************* -------------------------- 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 0.2826107559 7.6902298602 2 0.7194517981 19.5772792983 3 0.9259709409 25.1969510405 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.972938747315595 @@ 6 2 -108.536097705110805 @@ 6 3 -108.329578562281725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0300 % Double Excitation Contribution : 4.9700 % ||T1||/||T2|| : 4.3727 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 | | 0.968663 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.054901 | | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.057572 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.124706 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.102167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194967 Printed all double excitations greater than 0.044587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7084 % Double Excitation Contribution : 2.2916 % ||T1||/||T2|| : 6.5298 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 | | 0.963619 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.030993 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.044870 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.034694 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.032926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7736 % Double Excitation Contribution : 13.2264 % ||T1||/||T2|| : 2.5614 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 | | 0.906902 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.252181 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.160391 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.186305 Printed all double excitations greater than 0.072736 ******************************************************************************* -------------------------- 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 0.2383439879 6.4856698281 2 0.6644372721 18.0802578951 3 0.8968772739 24.4052720881 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.017205515327532 @@ 6 2 -108.591112231076352 @@ 6 3 -108.358672229340186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7107 % Double Excitation Contribution (+/-): 0.4024 % / 0.8869 % ||T1||/||T2|| : 8.7500 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 | | 0.986560 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.023393 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.038409 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.049999 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.038347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4392 % Double Excitation Contribution (+/-): 0.1245 % / 0.4363 % ||T1||/||T2|| : 13.3162 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 | | 0.949127 | | 5 2 | 2 1 | 11 | | -0.222003 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0601 % Double Excitation Contribution (+/-): 0.2752 % / 1.6646 % ||T1||/||T2|| : 7.1099 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 | | 0.953944 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.074421 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.046250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027856 ******************************************************************************* -------------------------- 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 0.2826107559 7.6902298602 2 0.7194517981 19.5772792983 3 0.9259709409 25.1969510405 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.972938747315595 @@ 7 2 -108.536097705110805 @@ 7 3 -108.329578562281725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0300 % Double Excitation Contribution : 4.9700 % ||T1||/||T2|| : 4.3727 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 | | 0.968663 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.057572 | | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.054901 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.124706 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.102167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194967 Printed all double excitations greater than 0.044587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7084 % Double Excitation Contribution : 2.2916 % ||T1||/||T2|| : 6.5298 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 | | 0.963619 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.030993 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.044870 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.034694 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.032926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7736 % Double Excitation Contribution : 13.2264 % ||T1||/||T2|| : 2.5614 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 | | 0.906902 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.252181 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.160391 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.186305 Printed all double excitations greater than 0.072736 ******************************************************************************* -------------------------- 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 0.2383439879 6.4856698281 2 0.6644372721 18.0802578951 3 0.8968772739 24.4052720881 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.017205515327532 @@ 7 2 -108.591112231076337 @@ 7 3 -108.358672229340186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7107 % Double Excitation Contribution (+/-): 0.4024 % / 0.8869 % ||T1||/||T2|| : 8.7500 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 | | 0.986560 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.023393 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.038409 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.038347 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.049999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4392 % Double Excitation Contribution (+/-): 0.1245 % / 0.4363 % ||T1||/||T2|| : 13.3162 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 | | 0.949127 | | 5 3 | 2 1 | 12 | | -0.222003 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0601 % Double Excitation Contribution (+/-): 0.2752 % / 1.6646 % ||T1||/||T2|| : 7.1099 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 | | 0.953944 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.074421 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.046250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027856 ******************************************************************************* -------------------------- 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 0.2969478919 8.0803631779 2 0.3214172271 8.7462076585 3 1.1751632857 31.9778196753 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.958601611256867 @@ 8 2 -108.934132276091091 @@ 8 3 -108.080386217545467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3583 % Double Excitation Contribution : 1.6417 % ||T1||/||T2|| : 7.7402 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 | | -0.697197 | | 7 2 | 1 1 | 4 | | 0.697201 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007128 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007128 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010300 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010300 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006147 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007800 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006146 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007800 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015795 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010726 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015794 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010726 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009545 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.025546 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.016987 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.024003 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020296 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009869 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014910 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014474 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.005495 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009544 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.024000 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020296 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.025548 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.016987 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009871 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014474 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.005495 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014910 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007465 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007465 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.007716 | | 1 8 5 5 | 4 1 1 1 | 28 8 | 266 | 0.005986 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.007716 | | 1 8 5 5 | 1 1 2 1 | 30 8 | 268 | -0.005986 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019439 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005345 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.019438 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008799 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.009142 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005271 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007518 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011399 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.009142 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011283 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006243 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006224 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.011283 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019550 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006180 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006224 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019550 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006242 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007013 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005345 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.019439 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019438 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008797 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005271 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007519 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011399 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.009142 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.009142 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006242 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.011283 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006224 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011283 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006180 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019549 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006242 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006224 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019549 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007012 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009545 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006432 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009870 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014030 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006430 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007893 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016301 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008493 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006085 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.006786 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.009742 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016737 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005541 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006089 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006432 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009544 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.009742 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006431 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007892 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016737 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008494 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006085 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.006785 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006089 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005541 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009870 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016301 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.005125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9096 % Double Excitation Contribution : 2.0904 % ||T1||/||T2|| : 6.8438 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 | | 0.696355 | | 7 2 | 1 1 | 4 | | 0.696382 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.036760 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.032101 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.036755 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.032103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9413 % Double Excitation Contribution : 7.0587 % ||T1||/||T2|| : 3.6286 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 | | 0.678245 | | 7 2 | 2 1 | 5 | | 0.678248 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.084087 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.099308 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.099309 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.084086 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.062788 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.062790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.192812 Printed all double excitations greater than 0.053137 ******************************************************************************* -------------------------- 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 0.2549349973 6.9371341603 2 0.2927068790 7.9649593467 3 1.1644592591 31.6865482959 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.000614505889658 @@ 8 2 -108.962842624150070 @@ 8 3 -108.091090244107889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5243 % Double Excitation Contribution (+/-): 0.1176 % / 0.3581 % ||T1||/||T2|| : 14.4643 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 | | 0.699919 | | 7 2 | 1 1 | 4 | | 0.699927 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.003558 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.003557 | | 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.005160 | | 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.005159 | | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003123 | | 5 3 1 2 | 5 1 2 1 | 11 4 | (-) 113 | -0.003828 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003122 | | 5 3 1 2 | 1 1 3 1 | 13 4 | (-) 115 | -0.003828 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.007907 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005299 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.007906 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005299 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.011257 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007766 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.013203 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009144 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.005462 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.007325 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.011433 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.013202 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.006042 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009144 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.011257 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007766 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.007325 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.002921 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.005462 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003716 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003716 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003832 | | 1 8 5 5 | 4 1 1 1 | 28 8 | (-) 266 | 0.002948 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003832 | | 1 8 5 5 | 1 1 2 1 | 30 8 | (-) 268 | 0.002948 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009273 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003578 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003977 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004193 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003602 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.004231 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003669 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005508 | | 6 1 1 3 | 2 2 2 1 | 5 9 | (+) 471 | 0.003271 | | 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.003172 | | 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.005932 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.006485 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.005633 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003121 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004018 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003114 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005639 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004721 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002992 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004200 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.010367 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009208 | | 5 7 2 5 | 1 1 1 1 | 10 13 | (-) 556 | -0.003001 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002907 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003929 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003414 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003578 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003977 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009274 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004188 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003602 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003670 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005509 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.004231 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002907 | | 7 1 1 2 | 3 4 1 1 | 3 10 | (+) 849 | 0.003271 | | 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.003172 | | 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.005932 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005639 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.006484 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.005633 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003930 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004201 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.010370 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002992 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009209 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003121 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003114 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004017 | | 7 6 1 5 | 2 2 3 1 | 8 14 | (-) 934 | -0.003001 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004720 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003413 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004781 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004742 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003149 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004898 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005805 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006904 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003149 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (+) 1156 | -0.002781 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | 0.003895 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.006177 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.004138 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003012 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003337 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003405 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008260 | | 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.003039 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.011435 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.006042 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003150 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004780 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004741 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003405 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003149 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (+) 1249 | -0.002780 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | 0.003894 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008259 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.002921 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.004137 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003012 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003336 | | 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.003039 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004897 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.006177 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005804 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199524 Printed all double excitations greater than 0.002759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3531 % Double Excitation Contribution (+/-): 0.1439 % / 0.5030 % ||T1||/||T2|| : 12.3926 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 | | 0.700646 | | 7 2 | 1 1 | 4 | | -0.700634 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.018269 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.018269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2702 % Double Excitation Contribution (+/-): 0.2893 % / 1.4405 % ||T1||/||T2|| : 7.5373 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 | | 0.695674 | | 7 2 | 2 1 | 5 | | 0.695661 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.036536 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.044193 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.044191 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.036538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026304 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 : -109.2555495031979120 Iter. 1: Coupled cluster CCSD energy : -109.2026240145361697 Iter. 2: Coupled cluster CCSD energy : -109.2201474032266333 Iter. 3: Coupled cluster CCSD energy : -109.2242203916620866 Iter. 4: Coupled cluster CCSD energy : -109.2262993030941942 Iter. 5: Coupled cluster CCSD energy : -109.2266101149104429 Iter. 6: Coupled cluster CCSD energy : -109.2266526262022239 Iter. 7: Coupled cluster CCSD energy : -109.2266647423314225 Iter. 8: Coupled cluster CCSD energy : -109.2266650410108042 Iter. 9: Coupled cluster CCSD energy : -109.2266647571094040 Iter. 10: Coupled cluster CCSD energy : -109.2266646862582178 Iter. 11: Coupled cluster CCSD energy : -109.2266646808365778 CCSD energy converged to within 0.10D-07 is -109.226664680837 Final 2-norm of the CC vector function: 8.15938503D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8677295498 Total RSTAR energy: -109.2555495032 Total CCSD energy: -109.2266646808 +--------------------------------------------+ ! 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 0.5172518002 14.0751374695 2 0.5854453014 15.9307770317 3 0.6656246898 18.1125691744 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.709412880599913 @@ 1 2 -108.641219379386726 @@ 1 3 -108.561039991013160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6170 % Double Excitation Contribution : 99.3830 % ||T1||/||T2|| : 0.0788 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 | | 0.046112 | | 2 2 | 2 1 | 17 | | -0.017822 | | 3 3 | 1 1 | 18 | | 0.046112 | | 3 3 | 2 1 | 19 | | -0.017822 | | 5 5 | 1 2 | 26 | | -0.032382 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.383614 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.383615 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.782463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.015710 Printed all double excitations greater than 0.199382 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9308 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 | 0.283478 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.566946 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283470 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.283476 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.566941 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.283473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 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 : 18.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2923 % Double Excitation Contribution : 99.7077 % ||T1||/||T2|| : 0.0541 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 | | -0.035565 | | 2 2 | 2 1 | 17 | | 0.013015 | | 3 3 | 1 1 | 18 | | 0.035564 | | 3 3 | 2 1 | 19 | | -0.013014 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.681579 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.681571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.010812 Printed all double excitations greater than 0.199708 -------------------------- 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 0.7192077957 19.5706396557 2 0.7949909308 21.6328036618 3 0.9466895973 25.7607343608 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.507456885134047 @@ 1 2 -108.431673750023791 @@ 1 3 -108.279975083494747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8331 % Double Excitation Contribution (+/-): 83.0473 % / 6.1196 % ||T1||/||T2|| : 0.3486 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 | | -0.208875 | | 3 3 | 1 1 | 18 | | -0.208875 | | 5 5 | 1 2 | 26 | | -0.109464 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.883946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.065827 Printed all double excitations greater than 0.188857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2978 % Double Excitation Contribution (+/-): 0.5062 % / 4.1960 % ||T1||/||T2|| : 4.5018 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 | | 0.945159 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.079101 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.079101 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.093681 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.093681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195241 Printed all double excitations greater than 0.043369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6258 % Double Excitation Contribution (+/-): 0.8479 % / 4.5263 % ||T1||/||T2|| : 4.1961 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 | | 0.608633 | | 1 1 | 2 3 | 12 | | 0.438548 | | 2 2 | 1 1 | 16 | | 0.390183 | | 3 3 | 1 1 | 18 | | 0.390183 | | 5 5 | 2 2 | 27 | | 0.255635 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.081192 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.081192 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.101348 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.101348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194552 Printed all double excitations greater than 0.046365 ******************************************************************************* -------------------------- 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 0.4652349088 12.6596858525 2 0.6450118557 17.5516654259 3 0.6961540105 18.9433142485 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.761429771992226 @@ 2 2 -108.581652825120486 @@ 2 3 -108.530510670354815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5415 % Double Excitation Contribution : 29.4585 % ||T1||/||T2|| : 1.5475 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 | | 0.832697 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.408398 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.175131 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.232179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.167978 Printed all double excitations greater than 0.108551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2300 % Double Excitation Contribution : 78.7700 % ||T1||/||T2|| : 0.5192 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 | | 0.455010 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.468215 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.267024 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.659511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.092152 Printed all double excitations greater than 0.177505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4011 % Double Excitation Contribution : 96.5989 % ||T1||/||T2|| : 0.1876 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 | | 0.053233 | | 6 5 | 1 2 | 16 | | -0.170171 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.472339 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.214294 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.803241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.036884 Printed all double excitations greater than 0.196569 ******************************************************************************* -------------------------- 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 0.3930352503 10.6950332052 2 0.5543949737 15.0858546345 3 0.6181279311 16.8201166245 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.833629430491527 @@ 2 2 -108.672269707096405 @@ 2 3 -108.608536749719477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9760 % Double Excitation Contribution (+/-): 0.1811 % / 2.8429 % ||T1||/||T2|| : 5.6629 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 | | 0.976610 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.036428 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051293 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.106324 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.065299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6927 % Double Excitation Contribution (+/-): 15.5685 % / 82.7388 % ||T1||/||T2|| : 0.1312 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 | | -0.027247 | | 2 1 | 1 3 | 5 | | 0.101822 | | 2 1 | 2 3 | 6 | | -0.034250 | | 4 3 | 1 1 | 12 | | 0.027259 | | 6 5 | 1 2 | 16 | | 0.056742 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.598565 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.385188 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.650323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.026021 Printed all double excitations greater than 0.198300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2966 % Double Excitation Contribution (+/-): 38.8250 % / 53.8785 % ||T1||/||T2|| : 0.2806 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 | | 0.266219 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.609999 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.550004 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.453999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.054024 Printed all double excitations greater than 0.192565 ******************************************************************************* -------------------------- 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 0.4652349088 12.6596858517 2 0.6450118555 17.5516654193 3 0.6961540102 18.9433142409 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.761429772018332 @@ 3 2 -108.581652825362710 @@ 3 3 -108.530510670634158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5415 % Double Excitation Contribution : 29.4585 % ||T1||/||T2|| : 1.5475 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 | | 0.832697 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.175130 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.408399 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.232179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.167978 Printed all double excitations greater than 0.108551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2300 % Double Excitation Contribution : 78.7700 % ||T1||/||T2|| : 0.5192 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 | | 0.455010 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.468226 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.659500 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.267035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.092152 Printed all double excitations greater than 0.177505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4011 % Double Excitation Contribution : 96.5989 % ||T1||/||T2|| : 0.1876 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 | | 0.053233 | | 7 5 | 1 2 | 16 | | -0.170171 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.214246 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.472291 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.803288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.036884 Printed all double excitations greater than 0.196569 ******************************************************************************* -------------------------- 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 0.3930352481 10.6950331444 2 0.5543949627 15.0858543343 3 0.6181279453 16.8201170101 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.833629432726596 @@ 3 2 -108.672269718128859 @@ 3 3 -108.608536735549293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9760 % Double Excitation Contribution (+/-): 0.1811 % / 2.8429 % ||T1||/||T2|| : 5.6629 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 | | 0.976610 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.036428 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.106324 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051292 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.065299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196953 Printed all double excitations greater than 0.034779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6927 % Double Excitation Contribution (+/-): 15.5686 % / 82.7387 % ||T1||/||T2|| : 0.1312 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 | | -0.027254 | | 3 1 | 1 3 | 5 | | -0.101821 | | 3 1 | 2 3 | 6 | | 0.034250 | | 4 2 | 1 1 | 7 | | -0.027251 | | 7 5 | 1 2 | 16 | | -0.056743 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.598658 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.385188 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.650230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.026021 Printed all double excitations greater than 0.198300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2966 % Double Excitation Contribution (+/-): 38.8249 % / 53.8784 % ||T1||/||T2|| : 0.2806 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 | | 0.266220 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.549812 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.609998 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.454191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.054024 Printed all double excitations greater than 0.192565 ******************************************************************************* -------------------------- 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 0.5854447828 15.9307629187 2 0.6656244873 18.1125636635 3 0.6708130293 18.2537510730 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.641219898027629 @@ 4 2 -108.561040193536257 @@ 4 3 -108.555851651547172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9308 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 | -0.493090 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493090 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493090 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 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 : 18.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1493 % Double Excitation Contribution : 99.8507 % ||T1||/||T2|| : 0.0387 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 | | -0.025421 | | 2 3 | 2 1 | 7 | | 0.009302 | | 3 2 | 1 1 | 4 | | -0.025421 | | 3 2 | 2 1 | 5 | | 0.009302 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.538606 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.435904 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.538606 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.435904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.007729 Printed all double excitations greater than 0.199851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9931 % Double Excitation Contribution : 99.0069 % ||T1||/||T2|| : 0.1002 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 | | 0.062098 | | 2 3 | 2 1 | 7 | | -0.022374 | | 3 2 | 1 1 | 4 | | 0.062098 | | 3 2 | 2 1 | 5 | | -0.022374 | | 4 1 | 1 3 | 3 | | 0.032552 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.221748 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.821405 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.304015 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.304015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.019931 Printed all double excitations greater than 0.199004 ******************************************************************************* -------------------------- 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 0.5167154584 14.0605428660 2 0.5758250943 15.6689978782 3 0.6476933168 17.6246316936 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.709949222426843 @@ 4 2 -108.650839586555350 @@ 4 3 -108.578971364037940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1712 % Double Excitation Contribution (+/-): 0.0497 % / 99.7791 % ||T1||/||T2|| : 0.0414 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 | | 0.028177 | | 3 2 | 1 1 | 4 | | 0.028177 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497363 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484217 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497363 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.008275 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6269 % Double Excitation Contribution (+/-): 0.1255 % / 99.2476 % ||T1||/||T2|| : 0.0794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.053353 | | 2 3 | 2 1 | 7 | | 0.016962 | | 3 2 | 1 1 | 4 | | 0.053354 | | 3 2 | 2 1 | 5 | | -0.016961 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.505308 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.472720 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.505307 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.472721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.015835 Printed all double excitations greater than 0.199372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1143 % Double Excitation Contribution (+/-): 0.5929 % / 99.2927 % ||T1||/||T2|| : 0.0338 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 | | -0.021822 | | 2 3 | 2 1 | 7 | | 0.009766 | | 3 2 | 1 1 | 4 | | 0.021823 | | 3 2 | 2 1 | 5 | | -0.009767 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.276160 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.933012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.006762 Printed all double excitations greater than 0.199886 ******************************************************************************* -------------------------- 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 0.2970694385 8.0836706282 2 0.5003819198 13.6160846710 3 0.7459730311 20.2989587585 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.929595242330436 @@ 5 2 -108.726282761050086 @@ 5 3 -108.480691649775082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4537 % Double Excitation Contribution : 3.5463 % ||T1||/||T2|| : 5.2152 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 | | -0.690668 | | 7 3 | 1 1 | 22 | | 0.690668 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.047737 | | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.038464 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040182 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040182 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.047737 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.038464 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052778 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.055386 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.052778 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.055386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8504 % Double Excitation Contribution : 3.1496 % ||T1||/||T2|| : 5.5453 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 | | -0.409091 | | 5 1 | 2 3 | 14 | | 0.225367 | | 6 2 | 1 1 | 19 | | 0.605767 | | 7 3 | 1 1 | 22 | | 0.605767 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.038373 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.038373 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.054286 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.054286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1996 % Double Excitation Contribution : 6.8004 % ||T1||/||T2|| : 3.7020 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 | | 0.882734 | | 6 2 | 1 1 | 19 | | 0.235787 | | 7 3 | 1 1 | 22 | | 0.235787 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.052637 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.067062 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.091255 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.091255 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077394 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.060751 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077394 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.060751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.193080 Printed all double excitations greater than 0.052155 ******************************************************************************* -------------------------- 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 0.1736214793 4.7244807795 2 0.2302351336 6.2650166789 3 0.6153798069 16.7453363602 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.053043201567931 @@ 5 2 -108.996429547242201 @@ 5 3 -108.611284873950808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5047 % Double Excitation Contribution (+/-): 0.1396 % / 0.3557 % ||T1||/||T2|| : 14.1734 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 | | 0.697559 | | 7 3 | 1 1 | 22 | | 0.697559 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014476 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4512 % Double Excitation Contribution (+/-): 0.0796 % / 0.4692 % ||T1||/||T2|| : 13.4612 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 | | -0.699449 | | 7 3 | 1 1 | 22 | | 0.699449 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015135 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9577 % Double Excitation Contribution (+/-): 0.2294 % / 1.8129 % ||T1||/||T2|| : 6.9256 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 | | 0.959085 | | 5 1 | 2 3 | 14 | | -0.219314 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044738 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044738 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.057516 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.057516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197947 Printed all double excitations greater than 0.028582 ******************************************************************************* -------------------------- 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 0.2776443620 7.5550874094 2 0.6884349011 18.7332665979 3 0.7773711514 21.1533450754 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.949020318790645 @@ 6 2 -108.538229779719160 @@ 6 3 -108.449293529401615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1825 % Double Excitation Contribution : 5.8175 % ||T1||/||T2|| : 4.0236 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 | | 0.964044 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054665 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.149821 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.090439 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194095 Printed all double excitations greater than 0.048239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4950 % Double Excitation Contribution : 7.5050 % ||T1||/||T2|| : 3.5106 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 | | 0.921411 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173206 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.089653 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6504 % Double Excitation Contribution : 55.3496 % ||T1||/||T2|| : 0.8982 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 | | -0.247212 | | 6 1 | 1 2 | 4 | | 0.597411 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.535866 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.185678 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.426144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.133642 Printed all double excitations greater than 0.148795 ******************************************************************************* -------------------------- 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 0.2292654610 6.2386305464 2 0.6366932110 17.3253035888 3 0.7451365760 20.2761976585 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.997399219799163 @@ 6 2 -108.589971469820711 @@ 6 3 -108.481528104832350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7676 % Double Excitation Contribution (+/-): 0.2205 % / 1.0119 % ||T1||/||T2|| : 8.9524 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 | | 0.986204 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.022441 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034000 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053677 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.027489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7380 % Double Excitation Contribution (+/-): 0.1199 % / 1.1421 % ||T1||/||T2|| : 8.8452 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 | | 0.943485 | | 5 2 | 2 1 | 11 | | -0.233413 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.054852 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.047278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7360 % Double Excitation Contribution (+/-): 9.3263 % / 58.9377 % ||T1||/||T2|| : 0.6818 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 | | 0.543846 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.439640 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.295608 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.589603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.112669 Printed all double excitations greater than 0.165244 ******************************************************************************* -------------------------- 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 0.2776443620 7.5550874094 2 0.6884349011 18.7332665979 3 0.7773711514 21.1533450754 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.949020318790645 @@ 7 2 -108.538229779719146 @@ 7 3 -108.449293529401601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1825 % Double Excitation Contribution : 5.8175 % ||T1||/||T2|| : 4.0236 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 | | 0.964044 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054665 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.149821 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.090439 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194095 Printed all double excitations greater than 0.048239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4950 % Double Excitation Contribution : 7.5050 % ||T1||/||T2|| : 3.5106 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 | | 0.921411 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173206 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062676 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.089653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.192349 Printed all double excitations greater than 0.054790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.6504 % Double Excitation Contribution : 55.3496 % ||T1||/||T2|| : 0.8982 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 | | -0.247212 | | 7 1 | 1 2 | 4 | | 0.597411 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.535866 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.185678 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.426144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.133642 Printed all double excitations greater than 0.148795 ******************************************************************************* -------------------------- 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 0.2292654610 6.2386305464 2 0.6366932110 17.3253035888 3 0.7451365760 20.2761976585 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.997399219799163 @@ 7 2 -108.589971469820711 @@ 7 3 -108.481528104832350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7676 % Double Excitation Contribution (+/-): 0.2205 % / 1.0119 % ||T1||/||T2|| : 8.9524 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 | | 0.986204 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.022441 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034000 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.027489 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7380 % Double Excitation Contribution (+/-): 0.1199 % / 1.1421 % ||T1||/||T2|| : 8.8452 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 | | 0.943485 | | 5 3 | 2 1 | 12 | | -0.233413 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.054852 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.047278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.022468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.7360 % Double Excitation Contribution (+/-): 9.3263 % / 58.9377 % ||T1||/||T2|| : 0.6818 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 | | 0.543846 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.439640 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.295608 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.589603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.112669 Printed all double excitations greater than 0.165244 ******************************************************************************* -------------------------- 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 0.2780910440 7.5672422441 2 0.2970692294 8.0836649383 3 0.9648419355 26.2546846074 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.948573636817926 @@ 8 2 -108.929595451430856 @@ 8 3 -108.261822745386468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7612 % Double Excitation Contribution : 2.2388 % ||T1||/||T2|| : 6.6081 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 | | -0.694751 | | 7 2 | 1 1 | 4 | | 0.694751 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007328 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007328 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010983 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010983 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006601 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006601 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015217 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009748 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015217 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009748 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012125 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006713 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.027531 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015621 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.025161 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020309 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014038 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016581 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015499 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012125 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006713 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.025161 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020309 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.027531 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015621 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014038 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015499 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016581 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008129 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008129 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.007373 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.007373 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021833 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007557 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021834 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008886 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007324 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011858 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008777 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012615 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011858 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006864 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013570 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006895 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006407 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013570 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023276 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007741 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006407 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023276 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006895 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006226 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009260 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007556 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021833 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021833 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008886 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007324 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008777 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012615 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011858 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011858 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006895 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006864 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013570 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006407 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013570 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007741 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023276 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006895 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006407 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023276 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006225 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009260 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012125 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.015286 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.012869 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014038 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.006079 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015308 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006713 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006710 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008842 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019445 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009521 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007143 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007552 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.012916 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017557 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006294 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020527 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006713 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.015286 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.012869 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.012916 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012125 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017557 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.006079 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006710 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008842 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020527 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009521 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007143 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007552 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006293 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014038 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019445 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197749 Printed all double excitations greater than 0.005985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4535 % Double Excitation Contribution : 3.5465 % ||T1||/||T2|| : 5.2151 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 | | 0.690667 | | 7 2 | 1 1 | 4 | | 0.690669 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.052775 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.055404 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.052776 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.055404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0477 % Double Excitation Contribution : 99.9523 % ||T1||/||T2|| : 0.0218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.013593 | | 6 3 | 2 1 | 8 | | 0.007216 | | 7 2 | 1 1 | 4 | | 0.013592 | | 7 2 | 2 1 | 5 | | -0.007216 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684016 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.004366 Printed all double excitations greater than 0.199952 ******************************************************************************* -------------------------- 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 0.2302356288 6.2650301534 2 0.2654912122 7.2243833806 3 0.7814758320 21.2650391146 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.996429052063561 @@ 8 2 -108.961173468599455 @@ 8 3 -108.445188848865584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4512 % Double Excitation Contribution (+/-): 0.0796 % / 0.4692 % ||T1||/||T2|| : 13.4614 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 | | 0.699448 | | 7 2 | 1 1 | 4 | | 0.699450 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015130 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0581 % Double Excitation Contribution (+/-): 0.0994 % / 0.8425 % ||T1||/||T2|| : 10.2552 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 | | 0.699227 | | 7 2 | 1 1 | 4 | | -0.699230 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.026528 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.027704 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.026528 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.027704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4149 % Double Excitation Contribution (+/-): 0.3327 % / 98.2524 % ||T1||/||T2|| : 0.1198 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 | | 0.056241 | | 8 1 | 1 3 | 3 | | -0.104225 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.690965 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.690964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.023790 Printed all double excitations greater than 0.198580 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 : -109.2266646808365778 Iter. 1: Coupled cluster CC3 energy : -109.2498171814642802 Iter. 2: Coupled cluster CC3 energy : -109.2458313307607511 Iter. 3: Coupled cluster CC3 energy : -109.2466763305299224 Iter. 4: Coupled cluster CC3 energy : -109.2467774091267785 Iter. 5: Coupled cluster CC3 energy : -109.2468177192944125 Iter. 6: Coupled cluster CC3 energy : -109.2468370716154453 Iter. 7: Coupled cluster CC3 energy : -109.2468427918718419 Iter. 8: Coupled cluster CC3 energy : -109.2468441751620247 Iter. 9: Coupled cluster CC3 energy : -109.2468442095080121 Iter. 10: Coupled cluster CC3 energy : -109.2468442146996352 CC3 energy converged to within 0.10D-07 is -109.246844214700 Final 2-norm of the CC vector function: 5.84713143D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8677295498 Total RSTAR energy: -109.2266646808 Total CC3 energy: -109.2468442147 +--------------------------------------------+ ! 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= 0.665625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4489631152 12.2169078237 2 0.5258042956 14.3078627057 3 0.5713901142 15.5483159315 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.797881099503059 @@ 1 2 -108.721039919139059 @@ 1 3 -108.675454100490668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4378 % Double Excitation Contribution : 99.5622 % ||T1||/||T2|| : 0.0663 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 | | 0.040040 | | 2 2 | 2 1 | 17 | | -0.015940 | | 3 3 | 1 1 | 18 | | 0.040040 | | 3 3 | 2 1 | 19 | | -0.015940 | | 5 5 | 1 2 | 26 | | -0.020687 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379152 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379152 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.013234 Printed all double excitations greater than 0.199562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3079 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 | 0.283591 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.567190 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283590 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.283594 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.567193 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.283594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 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 : 15.5483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2425 % Double Excitation Contribution : 99.7575 % ||T1||/||T2|| : 0.0493 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 | | 0.039403 | | 2 2 | 1 1 | 16 | | -0.017183 | | 3 3 | 1 1 | 18 | | 0.017183 | | 5 5 | 4 2 | 29 | | -0.011695 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.599442 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.599442 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.288382 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.288382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.009848 Printed all double excitations greater than 0.199757 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= 0.571390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451219 12.278297 2 0.527801 14.362203 3 0.575223 15.652619 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= 0.575223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451134 12.275981 2 0.527723 14.360065 3 0.575073 15.648532 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= 0.575073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451137 12.276072 2 0.527726 14.360149 3 0.575079 15.648686 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.671765556852463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4429 % Double Excitation Contribution : 99.5571 % ||T1||/||T2|| : 0.0667 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 | | 0.040236 | | 2 2 | 2 1 | 17 | | -0.016000 | | 3 3 | 1 1 | 18 | | 0.040236 | | 3 3 | 2 1 | 19 | | -0.016000 | | 5 5 | 1 2 | 26 | | -0.021083 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379208 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379208 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.013310 Printed all double excitations greater than 0.199557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3601 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 | 0.283584 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.567174 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283584 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.283586 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.567177 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.283586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 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 : 15.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2491 % Double Excitation Contribution : 99.7509 % ||T1||/||T2|| : 0.0500 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 | | 0.039557 | | 2 2 | 1 1 | 16 | | -0.017799 | | 3 3 | 1 1 | 18 | | 0.017799 | | 5 5 | 4 2 | 29 | | -0.011961 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.598291 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.598291 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.289038 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.289038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.009982 Printed all double excitations greater than 0.199751 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= 0.527726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452220 12.305532 2 0.528690 14.386381 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= 0.528690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452199 12.304965 2 0.528671 14.385857 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.718173671976629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4452 % Double Excitation Contribution : 99.5548 % ||T1||/||T2|| : 0.0669 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 | | 0.040327 | | 2 2 | 2 1 | 17 | | -0.016026 | | 3 3 | 1 1 | 18 | | 0.040327 | | 3 3 | 2 1 | 19 | | -0.016026 | | 5 5 | 1 2 | 26 | | -0.021240 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379226 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379226 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.013344 Printed all double excitations greater than 0.199554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3859 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 | 0.283579 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.567165 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283579 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.283582 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.567169 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.283582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 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= 0.452199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453892 12.351021 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453857 12.350069 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.792987523625172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4488 % Double Excitation Contribution : 99.5512 % ||T1||/||T2|| : 0.0671 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 | | 0.040463 | | 2 2 | 2 1 | 17 | | -0.016070 | | 3 3 | 1 1 | 18 | | 0.040463 | | 3 3 | 2 1 | 19 | | -0.016070 | | 5 5 | 1 2 | 26 | | -0.021527 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379264 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379264 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.013398 Printed all double excitations greater than 0.199551 -------------------------- 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= 0.946690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6260719225 17.0362836262 2 0.7802046466 21.2304483998 3 0.8805621247 23.9613142953 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.620772292199561 @@ 1 2 -108.466639568143762 @@ 1 3 -108.366282090022480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1667 % Double Excitation Contribution (+/-): 90.1776 % / 6.6557 % ||T1||/||T2|| : 0.1808 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 | | -0.102000 | | 2 2 | 2 1 | 17 | | 0.048610 | | 3 3 | 1 1 | 18 | | -0.102000 | | 3 3 | 2 1 | 19 | | 0.048610 | | 5 5 | 1 2 | 26 | | -0.074595 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.920069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.035590 Printed all double excitations greater than 0.196808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1706 % Double Excitation Contribution (+/-): 0.5042 % / 11.3252 % ||T1||/||T2|| : 2.7301 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 | | 0.909290 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.109602 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.109602 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.189299 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.189299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.187798 Printed all double excitations greater than 0.068788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0900 % Double Excitation Contribution (+/-): 1.8184 % / 59.0917 % ||T1||/||T2|| : 0.8011 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 | | -0.214135 | | 5 5 | 1 2 | 26 | | 0.553542 | | 5 5 | 2 2 | 27 | | -0.170887 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.191056 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.191056 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | 0.482386 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | 0.482387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.125044 Printed all double excitations greater than 0.156090 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= 0.880562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446470 12.149067 2 0.628625 17.105766 3 0.780797 21.246559 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= 0.780797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449106 12.220809 2 0.632236 17.204008 3 0.635767 17.300098 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= 0.635767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452644 12.317061 2 0.637029 17.334447 3 0.640235 17.421688 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= 0.640235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452539 12.314219 2 0.636889 17.330645 3 0.640104 17.418119 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= 0.640104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452542 12.314302 2 0.636893 17.330746 3 0.640108 17.418211 Converged root to diff. -0.000003 for root 3 in 6 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.606736713061167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1418 % Double Excitation Contribution (+/-): 0.0488 % / 99.8094 % ||T1||/||T2|| : 0.0377 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 | | -0.025609 | | 3 3 | 1 1 | 18 | | 0.025609 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.982254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.007532 Printed all double excitations greater than 0.199858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7134 % Double Excitation Contribution (+/-): 89.6897 % / 6.5969 % ||T1||/||T2|| : 0.1964 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 | | -0.113733 | | 2 2 | 2 1 | 17 | | 0.050046 | | 3 3 | 1 1 | 18 | | -0.113733 | | 3 3 | 2 1 | 19 | | 0.050046 | | 5 5 | 1 2 | 26 | | -0.075179 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.917646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.038541 Printed all double excitations greater than 0.196251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7820 % Double Excitation Contribution (+/-): 5.0776 % / 90.1405 % ||T1||/||T2|| : 0.2241 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 | | 0.142567 | | 2 2 | 2 1 | 17 | | -0.059589 | | 3 3 | 1 1 | 18 | | -0.142567 | | 3 3 | 2 1 | 19 | | 0.059589 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.922404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.043735 Printed all double excitations greater than 0.195159 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= 0.636893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452617 12.316343 2 0.636992 17.333442 Converged root to diff. -0.000099 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.609851907659504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1418 % Double Excitation Contribution (+/-): 0.0488 % / 99.8094 % ||T1||/||T2|| : 0.0377 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 | | -0.025609 | | 3 3 | 1 1 | 18 | | 0.025609 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.982254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.007532 Printed all double excitations greater than 0.199858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7153 % Double Excitation Contribution (+/-): 89.6876 % / 6.5971 % ||T1||/||T2|| : 0.1964 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 | | -0.113766 | | 2 2 | 2 1 | 17 | | 0.050067 | | 3 3 | 1 1 | 18 | | -0.113767 | | 3 3 | 2 1 | 19 | | 0.050067 | | 5 5 | 1 2 | 26 | | -0.075172 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.917633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.038550 Printed all double excitations greater than 0.196250 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456679 12.426855 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456594 12.424549 Converged root to diff. 0.000085 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.790250420040579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1435 % Double Excitation Contribution (+/-): 0.0487 % / 99.8078 % ||T1||/||T2|| : 0.0379 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 | | -0.025767 | | 3 3 | 1 1 | 18 | | 0.025767 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.982193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.007576 Printed all double excitations greater than 0.199856 ******************************************************************************* -------------------------- 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= 0.696154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4337778871 11.8036967486 2 0.5690312373 15.4841276250 3 0.6090949127 16.5743156899 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.813066327566091 @@ 2 2 -108.677812977421681 @@ 2 3 -108.637749301995385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9351 % Double Excitation Contribution : 53.0649 % ||T1||/||T2|| : 0.9405 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 | | 0.678034 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.550511 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.219955 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.367128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.137018 Printed all double excitations greater than 0.145691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7602 % Double Excitation Contribution : 60.2398 % ||T1||/||T2|| : 0.8124 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 | | 0.625333 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.190092 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.390328 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.596475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.126111 Printed all double excitations greater than 0.155229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3337 % Double Excitation Contribution : 92.6663 % ||T1||/||T2|| : 0.2813 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 | | -0.265023 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.463211 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.262898 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.778096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.054162 Printed all double excitations greater than 0.192527 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= 0.609095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435379 11.847274 2 0.571368 15.547728 3 0.611986 16.652976 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= 0.611986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435324 11.845777 2 0.571303 15.545957 3 0.611895 16.650511 Converged root to diff. 0.000091 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.634949173477807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.8976 % Double Excitation Contribution : 52.1024 % ||T1||/||T2|| : 0.9588 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 | | 0.685031 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.545573 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.218359 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.362389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.138416 Printed all double excitations greater than 0.144364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.2066 % Double Excitation Contribution : 60.7934 % ||T1||/||T2|| : 0.8031 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 | | 0.620982 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.205271 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.384096 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.600359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.125230 Printed all double excitations greater than 0.155940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0969 % Double Excitation Contribution : 92.9031 % ||T1||/||T2|| : 0.2764 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 | | -0.260451 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.465148 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.259952 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.779268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.053280 Printed all double excitations greater than 0.192772 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= 0.571303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436032 11.865044 2 0.572346 15.574322 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= 0.572346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436012 11.864493 2 0.572328 15.573839 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.674516149644390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3251 % Double Excitation Contribution : 51.6749 % ||T1||/||T2|| : 0.9670 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 | | 0.688113 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.543357 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.217676 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.360264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.139032 Printed all double excitations greater than 0.143771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9580 % Double Excitation Contribution : 61.0420 % ||T1||/||T2|| : 0.7989 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 | | 0.619018 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.211897 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.381214 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.602043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.124833 Printed all double excitations greater than 0.156259 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438194 11.923854 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438160 11.922950 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.808683835712259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6802 % Double Excitation Contribution : 50.3198 % ||T1||/||T2|| : 0.9936 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 | | 0.697799 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.536284 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.215498 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.353396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.140968 Printed all double excitations greater than 0.141873 ******************************************************************************* -------------------------- 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= 0.618128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3870597005 10.5324302217 2 0.4670132753 12.7080776655 3 0.5211652280 14.1816272565 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.859784514228949 @@ 2 2 -108.779830939392227 @@ 2 3 -108.725678986680308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1073 % Double Excitation Contribution (+/-): 0.1666 % / 5.7260 % ||T1||/||T2|| : 3.9963 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 | | 0.962049 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.162678 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.127262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194018 Printed all double excitations greater than 0.048550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2627 % Double Excitation Contribution (+/-): 20.0601 % / 77.6772 % ||T1||/||T2|| : 0.1522 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 | | 0.083668 | | 6 5 | 1 2 | 16 | | 0.113393 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.605325 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.438888 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.592406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.030085 Printed all double excitations greater than 0.197724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0991 % Double Excitation Contribution (+/-): 32.8953 % / 46.0057 % ||T1||/||T2|| : 0.5171 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 | | 0.454884 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.564063 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.457073 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.476196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.091867 Printed all double excitations greater than 0.177652 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= 0.521165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387588 10.546811 2 0.470286 12.797130 3 0.524802 14.280594 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= 0.524802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387583 10.546680 2 0.470167 12.793888 3 0.524671 14.277021 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= 0.524671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387583 10.546683 2 0.470171 12.794003 3 0.524676 14.277149 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.722168612473780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2980 % Double Excitation Contribution (+/-): 0.1683 % / 5.5337 % ||T1||/||T2|| : 4.0667 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 | | 0.963031 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.159668 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.123814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194214 Printed all double excitations greater than 0.047758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2218 % Double Excitation Contribution (+/-): 19.7111 % / 78.0671 % ||T1||/||T2|| : 0.1507 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 | | 0.084315 | | 6 5 | 1 2 | 16 | | 0.111085 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.604976 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.434992 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.597161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.029811 Printed all double excitations greater than 0.197766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0747 % Double Excitation Contribution (+/-): 33.3634 % / 46.5619 % ||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 | | 0.443694 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.567976 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.463938 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.475702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.089610 Printed all double excitations greater than 0.178802 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= 0.470171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387848 10.553872 2 0.471912 12.841366 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= 0.471912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387850 10.553932 2 0.471858 12.839909 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.774986240902024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3956 % Double Excitation Contribution (+/-): 0.1695 % / 5.4349 % ||T1||/||T2|| : 4.1041 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 | | 0.963534 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.158101 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.121987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194315 Printed all double excitations greater than 0.047347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2022 % Double Excitation Contribution (+/-): 19.5284 % / 78.2694 % ||T1||/||T2|| : 0.1501 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 | | 0.084681 | | 6 5 | 1 2 | 16 | | 0.109910 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.604853 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.432936 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.599564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.029680 Printed all double excitations greater than 0.197786 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388249 10.564802 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388250 10.564816 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.858594369838130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5324 % Double Excitation Contribution (+/-): 0.1713 % / 5.2963 % ||T1||/||T2|| : 4.1581 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 | | 0.964238 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.155841 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.119488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194456 Printed all double excitations greater than 0.046766 ******************************************************************************* -------------------------- 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= 0.696154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4337778878 11.8036967659 2 0.5690312403 15.4841277071 3 0.6090948797 16.5743147924 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.813066326930567 @@ 3 2 -108.677812974405072 @@ 3 3 -108.637749334980413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9351 % Double Excitation Contribution : 53.0649 % ||T1||/||T2|| : 0.9405 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 | | 0.678034 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.219956 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.550511 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.367129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.137018 Printed all double excitations greater than 0.145691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7602 % Double Excitation Contribution : 60.2398 % ||T1||/||T2|| : 0.8124 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 | | 0.625333 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.190110 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.596456 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.390347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.126111 Printed all double excitations greater than 0.155229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3337 % Double Excitation Contribution : 92.6663 % ||T1||/||T2|| : 0.2813 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 | | -0.265022 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.262805 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.463116 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.778191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.054161 Printed all double excitations greater than 0.192527 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= 0.609095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435379 11.847274 2 0.555679 15.120808 3 0.571368 15.547719 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= 0.571368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436031 11.865014 2 0.556894 15.153847 3 0.572344 15.574278 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= 0.572344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436012 11.864497 2 0.556863 15.153001 3 0.572328 15.573826 Converged root to diff. 0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.674516613917717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3251 % Double Excitation Contribution : 51.6749 % ||T1||/||T2|| : 0.9670 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 | | 0.688113 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217677 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.543359 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.360262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.139032 Printed all double excitations greater than 0.143771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0447 % Double Excitation Contribution : 99.9553 % ||T1||/||T2|| : 0.0211 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 | | -0.014951 | | 4 2 | 1 1 | 7 | | 0.014952 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492654 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492654 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492649 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.004229 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9577 % Double Excitation Contribution : 61.0423 % ||T1||/||T2|| : 0.7989 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 | | 0.619015 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.211903 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.602032 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.381231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.124832 Printed all double excitations greater than 0.156259 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= 0.556863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436272 11.871572 2 0.557352 15.166316 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= 0.557352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436264 11.871344 2 0.557336 15.165896 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.689507759466053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.4808 % Double Excitation Contribution : 51.5192 % ||T1||/||T2|| : 0.9701 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 | | 0.689234 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217393 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.542540 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.359511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.139256 Printed all double excitations greater than 0.143554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0448 % Double Excitation Contribution : 99.9552 % ||T1||/||T2|| : 0.0212 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 | | -0.014961 | | 4 2 | 1 1 | 7 | | 0.014962 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492646 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492647 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492642 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.004232 Printed all double excitations greater than 0.199955 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438190 11.923748 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438160 11.922950 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.808683840564584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6776 % Double Excitation Contribution : 50.3224 % ||T1||/||T2|| : 0.9936 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 | | 0.697781 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.215499 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.536300 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.353408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.140965 Printed all double excitations greater than 0.141877 ******************************************************************************* -------------------------- 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= 0.618128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3870597001 10.5324302105 2 0.4670132776 12.7080777268 3 0.5211652282 14.1816272612 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.859784514639699 @@ 3 2 -108.779830937140233 @@ 3 3 -108.725678986508996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1073 % Double Excitation Contribution (+/-): 0.1666 % / 5.7260 % ||T1||/||T2|| : 3.9963 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 | | 0.962049 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.162675 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.127265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194018 Printed all double excitations greater than 0.048550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2627 % Double Excitation Contribution (+/-): 20.0601 % / 77.6772 % ||T1||/||T2|| : 0.1522 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 | | -0.083668 | | 7 5 | 1 2 | 16 | | -0.113392 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.605364 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.438888 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.592367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.030085 Printed all double excitations greater than 0.197724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0991 % Double Excitation Contribution (+/-): 32.8953 % / 46.0057 % ||T1||/||T2|| : 0.5171 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 | | 0.454884 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.456868 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.564063 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.476401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.091867 Printed all double excitations greater than 0.177652 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= 0.521165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387588 10.546811 2 0.470286 12.797130 3 0.524802 14.280594 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= 0.524802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387583 10.546680 2 0.470167 12.793888 3 0.524671 14.277021 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= 0.524671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387583 10.546683 2 0.470171 12.794003 3 0.524676 14.277149 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.722168609959695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2980 % Double Excitation Contribution (+/-): 0.1683 % / 5.5337 % ||T1||/||T2|| : 4.0667 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 | | 0.963031 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.159667 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.123815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194214 Printed all double excitations greater than 0.047758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2218 % Double Excitation Contribution (+/-): 19.7111 % / 78.0671 % ||T1||/||T2|| : 0.1507 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 | | -0.084315 | | 7 5 | 1 2 | 16 | | -0.111085 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.604997 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.434992 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.597141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.029811 Printed all double excitations greater than 0.197766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0747 % Double Excitation Contribution (+/-): 33.3634 % / 46.5618 % ||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 | | 0.443694 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.463712 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.567976 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.475927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.089610 Printed all double excitations greater than 0.178802 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= 0.470171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387848 10.553872 2 0.471912 12.841366 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= 0.471912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387850 10.553932 2 0.471858 12.839909 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.774986241087817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3956 % Double Excitation Contribution (+/-): 0.1695 % / 5.4349 % ||T1||/||T2|| : 4.1041 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 | | 0.963534 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.158102 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.121986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194315 Printed all double excitations greater than 0.047347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2022 % Double Excitation Contribution (+/-): 19.5284 % / 78.2694 % ||T1||/||T2|| : 0.1501 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 | | -0.084681 | | 7 5 | 1 2 | 16 | | -0.109910 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.604858 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.432936 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.599559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.029680 Printed all double excitations greater than 0.197786 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388249 10.564802 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388250 10.564816 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.858594369434513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5324 % Double Excitation Contribution (+/-): 0.1713 % / 5.2963 % ||T1||/||T2|| : 4.1581 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 | | 0.964238 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.155841 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.119488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194456 Printed all double excitations greater than 0.046766 ******************************************************************************* -------------------------- 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= 0.670813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5256912739 14.3047872299 2 0.5711696558 15.5423169529 3 0.5968562768 16.2412854668 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.721152940799584 @@ 4 2 -108.675674558905172 @@ 4 3 -108.649987937876048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3048 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 | -0.493256 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493256 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493256 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493256 | +=============================================================================+ 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 : 2 ------------------------------------------------------------- Excitation Energy : 15.5423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1244 % Double Excitation Contribution : 99.8756 % ||T1||/||T2|| : 0.0353 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 | | 0.012295 | | 3 2 | 1 1 | 4 | | 0.012295 | | 4 1 | 1 3 | 3 | | 0.028235 | | 8 5 | 1 2 | 9 | | -0.008371 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.859322 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.303521 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.303521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.007053 Printed all double excitations greater than 0.199876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0597 % Double Excitation Contribution : 99.9403 % ||T1||/||T2|| : 0.0244 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 | | -0.013231 | | 2 3 | 2 1 | 7 | | 0.005556 | | 3 2 | 1 1 | 4 | | -0.013231 | | 3 2 | 2 1 | 5 | | 0.005556 | | 4 1 | 1 3 | 3 | | -0.010034 | | 8 5 | 1 2 | 9 | | 0.008920 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.299308 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.478801 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.441884 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.478801 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.441884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.004885 Printed all double excitations greater than 0.199940 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= 0.596856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527273 14.347841 2 0.574219 15.625296 3 0.598741 16.292564 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= 0.598741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527234 14.346765 2 0.574144 15.623245 3 0.598694 16.291286 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.648150435127150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3468 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 | -0.493248 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493248 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493248 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493248 | +=============================================================================+ 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 : 2 ------------------------------------------------------------- Excitation Energy : 15.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1271 % Double Excitation Contribution : 99.8729 % ||T1||/||T2|| : 0.0357 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 | | 0.012647 | | 3 2 | 1 1 | 4 | | 0.012647 | | 4 1 | 1 3 | 3 | | 0.028326 | | 8 5 | 1 2 | 9 | | -0.008524 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.858021 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.304516 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.304516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.007130 Printed all double excitations greater than 0.199873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0619 % Double Excitation Contribution : 99.9381 % ||T1||/||T2|| : 0.0249 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 | | -0.013650 | | 2 3 | 2 1 | 7 | | 0.005710 | | 3 2 | 1 1 | 4 | | -0.013650 | | 3 2 | 2 1 | 5 | | 0.005710 | | 4 1 | 1 3 | 3 | | -0.009976 | | 8 5 | 1 2 | 9 | | 0.008802 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.296199 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.481162 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.440872 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.481162 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.440872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.004977 Printed all double excitations greater than 0.199938 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= 0.574144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527745 14.360680 2 0.575116 15.649695 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= 0.575116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527725 14.360133 2 0.575078 15.648659 Converged root to diff. 0.000038 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.671766553022351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3601 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 | -0.493245 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493245 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493245 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493245 | +=============================================================================+ 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 : 2 ------------------------------------------------------------- Excitation Energy : 15.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1279 % Double Excitation Contribution : 99.8721 % ||T1||/||T2|| : 0.0358 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 | | 0.012733 | | 3 2 | 1 1 | 4 | | 0.012733 | | 4 1 | 1 3 | 3 | | 0.028358 | | 8 5 | 1 2 | 9 | | -0.008573 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.857712 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.304685 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.304685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.007151 Printed all double excitations greater than 0.199872 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528690 14.386400 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528671 14.385871 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.718173171961936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3859 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 | -0.493239 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.493239 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.493239 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.493239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 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= 0.647693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4523651134 12.3094809053 2 0.5039037299 13.7119179999 3 0.5512206332 14.9994764335 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.794479101249692 @@ 4 2 -108.742940484770912 @@ 4 3 -108.695623581533937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1418 % Double Excitation Contribution (+/-): 0.0487 % / 99.8094 % ||T1||/||T2|| : 0.0377 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 | | 0.025610 | | 3 2 | 1 1 | 4 | | 0.025610 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494695 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487561 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494695 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.007532 Printed all double excitations greater than 0.199858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3859 % Double Excitation Contribution (+/-): 0.1503 % / 99.4639 % ||T1||/||T2|| : 0.0622 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 | | -0.041895 | | 2 3 | 2 1 | 7 | | 0.013198 | | 3 2 | 1 1 | 4 | | 0.041895 | | 3 2 | 2 1 | 5 | | -0.013198 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.473389 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487115 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.473389 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.487115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.012424 Printed all double excitations greater than 0.199614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1286 % Double Excitation Contribution (+/-): 0.4536 % / 99.4177 % ||T1||/||T2|| : 0.0359 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 | | -0.022801 | | 2 3 | 2 1 | 7 | | 0.011106 | | 3 2 | 1 1 | 4 | | 0.022801 | | 3 2 | 2 1 | 5 | | -0.011106 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.252207 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.913919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.007174 Printed all double excitations greater than 0.199871 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= 0.551221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454561 12.369243 2 0.506756 13.789526 3 0.554767 15.095989 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= 0.554767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454483 12.367104 2 0.506655 13.786786 3 0.554641 15.092562 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= 0.554641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454486 12.367180 2 0.506659 13.786883 3 0.554646 15.092684 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.692198273304683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1424 % Double Excitation Contribution (+/-): 0.0487 % / 99.8089 % ||T1||/||T2|| : 0.0378 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 | | 0.025665 | | 3 2 | 1 1 | 4 | | 0.025665 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494722 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487503 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494722 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.007548 Printed all double excitations greater than 0.199858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3955 % Double Excitation Contribution (+/-): 0.1481 % / 99.4564 % ||T1||/||T2|| : 0.0630 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 | | -0.042399 | | 2 3 | 2 1 | 7 | | 0.013419 | | 3 2 | 1 1 | 4 | | 0.042399 | | 3 2 | 2 1 | 5 | | -0.013419 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.476005 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.486999 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.476005 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.486999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.012578 Printed all double excitations greater than 0.199604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1256 % Double Excitation Contribution (+/-): 0.4617 % / 99.4127 % ||T1||/||T2|| : 0.0355 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 | | -0.022542 | | 2 3 | 2 1 | 7 | | 0.010956 | | 3 2 | 1 1 | 4 | | 0.022542 | | 3 2 | 2 1 | 5 | | -0.010956 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.253741 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.916912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.007089 Printed all double excitations greater than 0.199874 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= 0.506659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455533 12.395692 2 0.507996 13.823277 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= 0.507996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455505 12.394916 2 0.507960 13.822300 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.738884026143722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1429 % Double Excitation Contribution (+/-): 0.0487 % / 99.8084 % ||T1||/||T2|| : 0.0378 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 | | 0.025709 | | 3 2 | 1 1 | 4 | | 0.025709 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494758 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487454 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494758 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.007560 Printed all double excitations greater than 0.199857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4001 % Double Excitation Contribution (+/-): 0.1471 % / 99.4528 % ||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 3 | 1 1 | 6 | | -0.042636 | | 2 3 | 2 1 | 7 | | 0.013521 | | 3 2 | 1 1 | 4 | | 0.042636 | | 3 2 | 2 1 | 5 | | -0.013521 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.477175 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.486913 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.477175 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.486913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.012651 Printed all double excitations greater than 0.199599 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456618 12.425211 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456595 12.424577 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.790249397558469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1434 % Double Excitation Contribution (+/-): 0.0487 % / 99.8079 % ||T1||/||T2|| : 0.0379 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 | | 0.025757 | | 3 2 | 1 1 | 4 | | 0.025757 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494797 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.487397 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494797 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.007573 Printed all double excitations greater than 0.199857 ******************************************************************************* -------------------------- 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= 0.745973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2812604469 7.6534860830 2 0.4428199094 12.0497426916 3 0.7251578603 19.7325491503 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.965583767823730 @@ 5 2 -108.804024305260910 @@ 5 3 -108.521686354371894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2945 % Double Excitation Contribution : 3.7055 % ||T1||/||T2|| : 5.0978 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 | | -0.690980 | | 7 3 | 1 1 | 22 | | 0.690980 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040470 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040470 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.058936 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067601 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058936 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196260 Printed all double excitations greater than 0.038499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9060 % Double Excitation Contribution : 3.0940 % ||T1||/||T2|| : 5.5965 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 | | -0.300078 | | 6 2 | 1 1 | 19 | | 0.641948 | | 7 3 | 1 1 | 22 | | 0.641948 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.036257 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.036257 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.059938 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.038367 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.059938 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.038367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7127 % Double Excitation Contribution : 9.2873 % ||T1||/||T2|| : 3.1253 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 | | 0.901805 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.072140 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105994 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105994 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.109541 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.071369 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.109541 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.071369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.190486 Printed all double excitations greater than 0.060950 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= 0.725158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281591 7.662479 2 0.443813 12.076766 3 0.725367 19.738231 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= 0.725367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281588 7.662393 2 0.443804 12.076516 3 0.725365 19.738179 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.521479453373033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2969 % Double Excitation Contribution : 3.7031 % ||T1||/||T2|| : 5.0994 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 | | -0.690981 | | 7 3 | 1 1 | 22 | | 0.690981 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040464 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040464 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.058880 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067467 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058880 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196262 Printed all double excitations greater than 0.038487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9029 % Double Excitation Contribution : 3.0971 % ||T1||/||T2|| : 5.5936 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 | | -0.301499 | | 6 2 | 1 1 | 19 | | 0.641542 | | 7 3 | 1 1 | 22 | | 0.641542 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.036313 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.036313 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.059916 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.038264 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.059916 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.038264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196879 Printed all double excitations greater than 0.035197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7479 % Double Excitation Contribution : 9.2521 % ||T1||/||T2|| : 3.1318 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 | | 0.901692 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.072126 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105844 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105844 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.109005 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.071277 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.109005 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.071277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060835 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= 0.443804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285377 7.765494 2 0.454572 12.369537 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= 0.454572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285252 7.762094 2 0.454234 12.360339 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= 0.454234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285256 7.762198 2 0.454244 12.360610 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.792600140611583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3280 % Double Excitation Contribution : 3.6720 % ||T1||/||T2|| : 5.1218 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 | | -0.691012 | | 7 3 | 1 1 | 22 | | 0.691012 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040409 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040409 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.058296 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.065801 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058296 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.065801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196294 Printed all double excitations greater than 0.038325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8720 % Double Excitation Contribution : 3.1280 % ||T1||/||T2|| : 5.5650 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 | | -0.317110 | | 5 1 | 2 3 | 14 | | 0.200909 | | 6 2 | 1 1 | 19 | | 0.636988 | | 7 3 | 1 1 | 22 | | 0.636988 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.036897 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.036897 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.059594 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.037060 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.059594 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.037060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035372 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287081 7.811880 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287064 7.811399 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.959780580114412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3438 % Double Excitation Contribution : 3.6562 % ||T1||/||T2|| : 5.1333 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 | | -0.691028 | | 7 3 | 1 1 | 22 | | 0.691028 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040369 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040369 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.057977 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.064997 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.057977 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038242 ******************************************************************************* -------------------------- 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= 0.615380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1724631233 4.6929603113 2 0.2233314271 6.0771572684 3 0.6077809617 16.5385612642 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.074381091358347 @@ 5 2 -109.023512787619637 @@ 5 3 -108.639063253002348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4740 % Double Excitation Contribution (+/-): 0.1344 % / 0.3917 % ||T1||/||T2|| : 13.7513 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 | | 0.698355 | | 7 3 | 1 1 | 22 | | 0.698355 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016222 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4461 % Double Excitation Contribution (+/-): 0.0863 % / 0.4676 % ||T1||/||T2|| : 13.3992 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 | | -0.700230 | | 7 3 | 1 1 | 22 | | 0.700230 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014984 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014984 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016645 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4737 % Double Excitation Contribution (+/-): 0.2632 % / 3.2631 % ||T1||/||T2|| : 5.2305 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 | | 0.953060 | | 5 1 | 2 3 | 14 | | -0.212167 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.050267 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.050267 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.095973 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.095973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196442 Printed all double excitations greater than 0.037557 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= 0.607781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172498 4.693910 2 0.223404 6.079139 3 0.607807 16.539259 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.639037606823891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4740 % Double Excitation Contribution (+/-): 0.1344 % / 0.3917 % ||T1||/||T2|| : 13.7512 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 | | 0.698355 | | 7 3 | 1 1 | 22 | | 0.698355 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016223 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4461 % Double Excitation Contribution (+/-): 0.0863 % / 0.4676 % ||T1||/||T2|| : 13.3987 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 | | -0.700228 | | 7 3 | 1 1 | 22 | | 0.700228 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014985 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014985 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016645 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4754 % Double Excitation Contribution (+/-): 0.2630 % / 3.2617 % ||T1||/||T2|| : 5.2318 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 | | 0.953071 | | 5 1 | 2 3 | 14 | | -0.212162 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.050257 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.050257 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.095950 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.095950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196444 Printed all double excitations greater than 0.037548 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= 0.223404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174123 4.738121 2 0.226493 6.163202 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= 0.226493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174113 4.737847 2 0.226474 6.162661 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.020370567244626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4777 % Double Excitation Contribution (+/-): 0.1339 % / 0.3884 % ||T1||/||T2|| : 13.8012 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 | | 0.698258 | | 7 3 | 1 1 | 22 | | 0.698258 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016023 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4469 % Double Excitation Contribution (+/-): 0.0854 % / 0.4678 % ||T1||/||T2|| : 13.4084 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 | | -0.700138 | | 7 3 | 1 1 | 22 | | 0.700138 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014906 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014906 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016494 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014875 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174299 4.742929 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174299 4.742913 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 -109.072545357235967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4782 % Double Excitation Contribution (+/-): 0.1337 % / 0.3880 % ||T1||/||T2|| : 13.8077 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 | | 0.698250 | | 7 3 | 1 1 | 22 | | 0.698250 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016005 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014447 ******************************************************************************* -------------------------- 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= 0.777371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2713190871 7.3829679234 2 0.6666307678 18.1399459481 3 0.7135249633 19.4160019210 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.975525127570137 @@ 6 2 -108.580213446923551 @@ 6 3 -108.533319251352921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8149 % Double Excitation Contribution : 7.1851 % ||T1||/||T2|| : 3.5941 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 | | 0.957362 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063579 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169897 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.104045 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192681 Printed all double excitations greater than 0.053610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0575 % Double Excitation Contribution : 20.9425 % ||T1||/||T2|| : 1.9429 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 | | 0.822275 | | 6 1 | 1 2 | 4 | | 0.274129 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.352106 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.092358 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.184990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.177829 Printed all double excitations greater than 0.091526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.8091 % Double Excitation Contribution : 58.1909 % ||T1||/||T2|| : 0.8476 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 | | -0.465177 | | 6 1 | 1 2 | 4 | | 0.416881 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.517080 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.197319 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.465740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.129320 Printed all double excitations greater than 0.152566 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= 0.713525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271702 7.393400 2 0.667710 18.169313 3 0.715458 19.468611 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= 0.715458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271692 7.393112 2 0.667678 18.168439 3 0.715400 19.467015 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.531444571239120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8545 % Double Excitation Contribution : 7.1455 % ||T1||/||T2|| : 3.6048 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 | | 0.957568 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063319 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169365 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.103690 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192722 Printed all double excitations greater than 0.053462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8710 % Double Excitation Contribution : 20.1290 % ||T1||/||T2|| : 1.9920 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 | | 0.828475 | | 6 1 | 1 2 | 4 | | 0.269949 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.344060 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.093374 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.179073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.178741 Printed all double excitations greater than 0.089731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3462 % Double Excitation Contribution : 58.6538 % ||T1||/||T2|| : 0.8396 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 | | -0.454254 | | 6 1 | 1 2 | 4 | | 0.423308 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.520623 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.197434 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.467108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.128602 Printed all double excitations greater than 0.153172 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= 0.667678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271966 7.400576 2 0.668429 18.188873 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= 0.668429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271962 7.400467 2 0.668418 18.188574 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.578426396621680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8821 % Double Excitation Contribution : 7.1179 % ||T1||/||T2|| : 3.6124 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 | | 0.957711 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063144 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.168994 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.103431 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192751 Printed all double excitations greater than 0.053359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4309 % Double Excitation Contribution : 19.5691 % ||T1||/||T2|| : 2.0273 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 | | 0.832772 | | 6 1 | 1 2 | 4 | | 0.266879 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.338396 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.094052 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.174894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.179367 Printed all double excitations greater than 0.088474 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273923 7.453834 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273916 7.453623 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.972928590276922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0783 % Double Excitation Contribution : 6.9217 % ||T1||/||T2|| : 3.6670 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 | | 0.958724 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061905 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.166342 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.101560 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.192954 Printed all double excitations greater than 0.052618 ******************************************************************************* -------------------------- 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= 0.745137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2237638669 6.0889245537 2 0.6225002395 16.9390931882 3 0.6588716976 17.9288109094 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.023080347830245 @@ 6 2 -108.624343975185525 @@ 6 3 -108.587972517063534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5523 % Double Excitation Contribution (+/-): 0.2616 % / 1.1861 % ||T1||/||T2|| : 8.2508 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 | | 0.985754 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034681 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061597 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030958 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2006 % Double Excitation Contribution (+/-): 0.2629 % / 2.5364 % ||T1||/||T2|| : 5.8926 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 | | 0.942139 | | 5 2 | 2 1 | 11 | | -0.221311 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.113041 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.066585 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.037732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7827 % Double Excitation Contribution (+/-): 14.4557 % / 65.7616 % ||T1||/||T2|| : 0.4966 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 | | -0.246458 | | 6 1 | 1 2 | 4 | | 0.340786 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.494686 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.370772 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.601905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.088956 Printed all double excitations greater than 0.179128 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= 0.658872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224297 6.103445 2 0.623493 16.966111 3 0.662010 18.014220 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= 0.662010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224284 6.103069 2 0.623464 16.965327 3 0.661902 18.011277 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= 0.661902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224284 6.103082 2 0.623465 16.965353 3 0.661906 18.011375 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.584938359378128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5596 % Double Excitation Contribution (+/-): 0.2601 % / 1.1803 % ||T1||/||T2|| : 8.2720 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 | | 0.985774 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034692 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061374 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030850 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3521 % Double Excitation Contribution (+/-): 0.2442 % / 2.4037 % ||T1||/||T2|| : 6.0635 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 | | 0.942563 | | 5 2 | 2 1 | 11 | | -0.221768 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.108449 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.065999 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.035348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0795 % Double Excitation Contribution (+/-): 14.4185 % / 66.5020 % ||T1||/||T2|| : 0.4856 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 | | -0.087614 | | 5 2 | 1 1 | 10 | | -0.225886 | | 6 1 | 1 2 | 4 | | 0.345411 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.497280 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.370230 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.606193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.087360 Printed all double excitations greater than 0.179912 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= 0.623465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224504 6.109065 2 0.623875 16.976496 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= 0.623875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224502 6.109017 2 0.623871 16.976406 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.622972751150797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5625 % Double Excitation Contribution (+/-): 0.2595 % / 1.1780 % ||T1||/||T2|| : 8.2804 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 | | 0.985781 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034699 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061283 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030799 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4113 % Double Excitation Contribution (+/-): 0.2363 % / 2.3524 % ||T1||/||T2|| : 6.1343 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 | | 0.942733 | | 5 2 | 2 1 | 11 | | -0.221917 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.106606 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.065782 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.032179 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226462 6.162356 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226457 6.162199 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.020387561152830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5916 % Double Excitation Contribution (+/-): 0.2539 % / 1.1545 % ||T1||/||T2|| : 8.3667 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 | | 0.985865 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034668 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.060348 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030344 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023735 ******************************************************************************* -------------------------- 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= 0.777371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2713190871 7.3829679234 2 0.6666307678 18.1399459481 3 0.7135249633 19.4160019210 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.975525127570137 @@ 7 2 -108.580213446923551 @@ 7 3 -108.533319251352921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8149 % Double Excitation Contribution : 7.1851 % ||T1||/||T2|| : 3.5941 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 | | 0.957362 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063579 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169897 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.104045 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192681 Printed all double excitations greater than 0.053610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0575 % Double Excitation Contribution : 20.9425 % ||T1||/||T2|| : 1.9429 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 | | 0.822275 | | 7 1 | 1 2 | 4 | | 0.274129 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.352106 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.184990 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.092358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.177829 Printed all double excitations greater than 0.091526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.8091 % Double Excitation Contribution : 58.1909 % ||T1||/||T2|| : 0.8476 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 | | -0.465177 | | 7 1 | 1 2 | 4 | | 0.416881 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.517080 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.197319 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.465740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.129320 Printed all double excitations greater than 0.152566 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= 0.713525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271702 7.393400 2 0.667710 18.169313 3 0.715458 19.468611 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= 0.715458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271692 7.393112 2 0.667678 18.168439 3 0.715400 19.467015 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.531444571239120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8545 % Double Excitation Contribution : 7.1455 % ||T1||/||T2|| : 3.6048 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 | | 0.957568 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063319 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169365 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.103690 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192722 Printed all double excitations greater than 0.053462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8710 % Double Excitation Contribution : 20.1290 % ||T1||/||T2|| : 1.9920 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 | | 0.828475 | | 7 1 | 1 2 | 4 | | 0.269949 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.344060 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.179073 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.093374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.178741 Printed all double excitations greater than 0.089731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3462 % Double Excitation Contribution : 58.6538 % ||T1||/||T2|| : 0.8396 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 | | -0.454254 | | 7 1 | 1 2 | 4 | | 0.423308 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.520623 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.197434 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.467108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.128602 Printed all double excitations greater than 0.153172 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= 0.667678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271966 7.400576 2 0.668429 18.188873 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= 0.668429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271962 7.400467 2 0.668418 18.188574 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.578426396621680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8821 % Double Excitation Contribution : 7.1179 % ||T1||/||T2|| : 3.6124 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 | | 0.957711 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.063144 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.168994 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.103431 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192751 Printed all double excitations greater than 0.053359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4309 % Double Excitation Contribution : 19.5691 % ||T1||/||T2|| : 2.0273 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 | | 0.832772 | | 7 1 | 1 2 | 4 | | 0.266879 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.338396 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.174894 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.094052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.179367 Printed all double excitations greater than 0.088474 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273923 7.453834 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273916 7.453623 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.972928590276922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0783 % Double Excitation Contribution : 6.9217 % ||T1||/||T2|| : 3.6670 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 | | 0.958724 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061905 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.166342 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.101560 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.192954 Printed all double excitations greater than 0.052618 ******************************************************************************* -------------------------- 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= 0.745137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2237638669 6.0889245537 2 0.6225002395 16.9390931882 3 0.6588716976 17.9288109094 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.023080347830245 @@ 7 2 -108.624343975185525 @@ 7 3 -108.587972517063534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5523 % Double Excitation Contribution (+/-): 0.2616 % / 1.1861 % ||T1||/||T2|| : 8.2508 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 | | 0.985754 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034681 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030958 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061597 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2006 % Double Excitation Contribution (+/-): 0.2629 % / 2.5364 % ||T1||/||T2|| : 5.8926 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 | | 0.942139 | | 5 3 | 2 1 | 12 | | -0.221311 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.113041 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.037732 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.066585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7827 % Double Excitation Contribution (+/-): 14.4557 % / 65.7616 % ||T1||/||T2|| : 0.4966 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 | | -0.246458 | | 7 1 | 1 2 | 4 | | 0.340786 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.494686 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.370772 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.601905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.088956 Printed all double excitations greater than 0.179128 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= 0.658872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224297 6.103445 2 0.623493 16.966111 3 0.662010 18.014220 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= 0.662010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224284 6.103069 2 0.623464 16.965327 3 0.661902 18.011277 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= 0.661902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224284 6.103082 2 0.623465 16.965353 3 0.661906 18.011375 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.584938359378128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5596 % Double Excitation Contribution (+/-): 0.2601 % / 1.1803 % ||T1||/||T2|| : 8.2720 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 | | 0.985774 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034692 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030850 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061374 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3521 % Double Excitation Contribution (+/-): 0.2442 % / 2.4037 % ||T1||/||T2|| : 6.0635 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 | | 0.942563 | | 5 3 | 2 1 | 12 | | -0.221768 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.108449 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.035348 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.065999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0795 % Double Excitation Contribution (+/-): 14.4185 % / 66.5020 % ||T1||/||T2|| : 0.4856 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 | | -0.087614 | | 5 3 | 1 1 | 11 | | -0.225886 | | 7 1 | 1 2 | 4 | | 0.345411 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.497280 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.370230 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.606193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.087360 Printed all double excitations greater than 0.179912 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= 0.623465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224504 6.109065 2 0.623875 16.976496 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= 0.623875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224502 6.109017 2 0.623871 16.976406 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.622972751150797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5625 % Double Excitation Contribution (+/-): 0.2595 % / 1.1780 % ||T1||/||T2|| : 8.2804 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 | | 0.985781 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034699 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030799 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061283 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4113 % Double Excitation Contribution (+/-): 0.2363 % / 2.3524 % ||T1||/||T2|| : 6.1343 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 | | 0.942733 | | 5 3 | 2 1 | 12 | | -0.221917 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.106606 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034290 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.065782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.032179 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226462 6.162356 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226457 6.162199 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.020387561152830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5916 % Double Excitation Contribution (+/-): 0.2539 % / 1.1545 % ||T1||/||T2|| : 8.3667 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 | | 0.985865 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034668 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030344 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.060348 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023735 ******************************************************************************* -------------------------- 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= 0.964842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2603695920 7.0850170036 2 0.2771975522 7.5429290961 3 0.8458020300 23.0154440041 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.986474622733738 @@ 8 2 -108.969646662457521 @@ 8 3 -108.401042184692116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9580 % Double Excitation Contribution : 2.0420 % ||T1||/||T2|| : 6.9261 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 | | -0.696401 | | 7 2 | 1 1 | 4 | | 0.696401 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006982 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006982 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009933 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009933 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006258 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006258 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014363 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009225 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014363 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009225 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012504 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006917 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022273 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012845 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.020837 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018107 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014466 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016479 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015609 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012504 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006917 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.020837 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018107 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022273 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012845 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014466 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015609 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016479 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007472 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007472 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.006891 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.006891 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022262 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006953 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022262 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009498 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006023 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007236 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011872 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005842 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008876 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012759 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011872 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006027 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013482 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006782 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006610 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013482 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023651 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007701 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006610 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023651 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006782 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006074 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009303 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006953 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022262 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022262 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009498 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006023 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007236 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005842 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008876 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012759 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011872 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011872 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006782 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006027 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013482 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006610 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013482 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007701 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023651 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006782 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006610 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023651 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006074 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009303 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012504 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006785 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009402 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014466 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007278 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015427 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006917 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010645 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008734 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019989 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009621 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006821 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007623 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.014664 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007127 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020860 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006216 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006917 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006785 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009402 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012504 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.014664 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007278 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010645 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008734 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020860 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009621 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006821 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007623 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006216 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007127 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014466 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019989 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197947 Printed all double excitations greater than 0.005716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2617 % Double Excitation Contribution : 3.7383 % ||T1||/||T2|| : 5.0744 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 | | 0.690948 | | 7 2 | 1 1 | 4 | | 0.690948 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.059514 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.069484 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.059514 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.069484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196226 Printed all double excitations greater than 0.038669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0592 % Double Excitation Contribution : 99.9408 % ||T1||/||T2|| : 0.0243 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 | | -0.015983 | | 6 3 | 2 1 | 8 | | 0.006236 | | 7 2 | 1 1 | 4 | | 0.015983 | | 7 2 | 2 1 | 5 | | -0.006237 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684266 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.004865 Printed all double excitations greater than 0.199941 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= 0.845802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262644 7.146896 2 0.279553 7.607035 3 0.851381 23.167257 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= 0.851381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262549 7.144328 2 0.279452 7.604278 3 0.851133 23.160507 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= 0.851133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262553 7.144442 2 0.279456 7.604397 3 0.851144 23.160809 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.395700135505649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9437 % Double Excitation Contribution : 2.0563 % ||T1||/||T2|| : 6.9016 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 | | -0.696300 | | 7 2 | 1 1 | 4 | | 0.696300 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006991 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006991 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009974 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009974 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006293 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006293 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014393 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009254 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014393 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009254 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012498 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006914 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022692 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013131 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.021178 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018353 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014458 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016491 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015605 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012498 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006914 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.021178 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018353 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022692 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013131 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014458 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015605 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016491 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007497 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007497 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.006909 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.006909 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022257 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007000 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022257 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009484 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005997 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007239 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011877 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005843 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008876 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012761 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011877 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006073 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013499 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006786 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006600 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013499 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023648 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007704 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006600 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023648 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006786 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006092 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009309 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007000 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022257 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022257 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009484 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005997 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007239 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005843 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008876 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012761 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011877 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011877 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006786 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006073 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013499 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006600 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013499 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007704 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023648 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006786 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006600 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023648 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006092 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009309 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012498 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.007284 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009699 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014458 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007217 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015406 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006914 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010428 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008735 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019958 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009612 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006827 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007616 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.005770 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.014921 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007039 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020843 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006205 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006914 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.007284 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009699 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.005770 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012498 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.014921 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007217 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010428 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008735 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020843 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009612 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006827 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007616 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006205 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007039 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014458 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019958 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.005736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2798 % Double Excitation Contribution : 3.7202 % ||T1||/||T2|| : 5.0872 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 | | 0.690965 | | 7 2 | 1 1 | 4 | | 0.690965 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.059199 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.068438 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.059199 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.068438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196244 Printed all double excitations greater than 0.038576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0586 % Double Excitation Contribution : 99.9414 % ||T1||/||T2|| : 0.0242 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 | | -0.015884 | | 6 3 | 2 1 | 8 | | 0.006265 | | 7 2 | 1 1 | 4 | | 0.015884 | | 7 2 | 2 1 | 5 | | -0.006265 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684305 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.004842 Printed all double excitations greater than 0.199941 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= 0.279456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269879 7.343773 2 0.287139 7.813458 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= 0.287139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269809 7.341869 2 0.287062 7.811368 Converged root to diff. 0.000077 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.959781716726567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9037 % Double Excitation Contribution : 2.0963 % ||T1||/||T2|| : 6.8340 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 | | -0.695990 | | 7 2 | 1 1 | 4 | | 0.695990 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007026 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007026 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010122 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010122 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006394 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006394 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014493 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009349 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014493 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009349 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012466 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006897 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023882 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013936 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022135 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019037 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014415 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016498 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015567 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012466 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006897 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022135 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019037 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023882 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013936 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014415 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015567 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016498 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007585 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007585 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.006972 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.006972 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022226 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007139 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022226 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009391 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005897 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007250 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011887 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005848 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008872 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012765 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011887 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006222 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013538 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006796 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006568 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013538 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023616 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007710 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006568 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023616 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006796 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006140 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009320 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007139 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022226 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022226 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009391 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005897 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007250 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005848 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008872 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012765 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011887 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011887 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006796 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006222 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013538 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006568 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013538 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007710 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023616 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006796 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006568 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023616 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006140 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009320 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012466 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008793 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010563 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014415 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007001 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015327 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006897 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009692 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008734 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019815 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009576 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006854 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007592 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007045 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015664 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006740 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020745 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006170 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006897 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008793 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010563 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007045 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012466 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015664 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007001 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009692 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008734 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020745 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009576 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006854 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007592 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006170 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006740 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014415 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019815 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 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 : 7.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3438 % Double Excitation Contribution : 3.6562 % ||T1||/||T2|| : 5.1333 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 | | 0.691028 | | 7 2 | 1 1 | 4 | | 0.691028 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.057987 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.064991 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.057987 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.064991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038242 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269969 7.346223 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269967 7.346184 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.976876922706467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9035 % Double Excitation Contribution : 2.0965 % ||T1||/||T2|| : 6.8336 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 | | -0.695987 | | 7 2 | 1 1 | 4 | | 0.695987 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007027 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007027 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010125 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010125 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.006395 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.006395 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014494 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.009351 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014494 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.009351 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012465 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006897 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023893 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013944 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022143 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019045 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014414 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016495 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015565 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012465 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006897 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022143 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019045 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023893 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013944 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014414 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015565 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016495 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007587 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007587 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.006974 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.006974 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022226 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007138 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022226 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009389 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005895 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007249 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011887 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005847 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008872 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012765 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011887 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006223 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013538 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006796 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006567 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013538 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023616 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007712 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006567 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023616 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006796 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006137 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009321 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007138 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022226 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022226 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009389 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005895 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007249 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005847 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008872 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012765 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011887 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011887 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006796 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006223 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013538 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006567 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013538 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007712 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023616 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006796 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006567 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023616 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006137 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009321 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012465 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008805 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010573 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014414 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007002 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015325 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006897 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009678 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008734 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019809 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009576 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006855 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007593 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007056 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015673 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006738 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020740 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006169 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006897 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008805 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010573 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007056 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012465 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015673 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007002 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009678 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008734 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020740 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009576 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006855 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007593 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006169 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006738 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014414 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019809 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197892 Printed all double excitations greater than 0.005792 ******************************************************************************* -------------------------- 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= 0.781476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2215340687 6.0282486600 2 0.2511172821 6.8332488437 3 0.6915716541 18.8186219879 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.025310145961043 @@ 8 2 -108.995726932648040 @@ 8 3 -108.555272560617652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4460 % Double Excitation Contribution (+/-): 0.0869 % / 0.4671 % ||T1||/||T2|| : 13.3976 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 | | 0.700281 | | 7 2 | 1 1 | 4 | | 0.700281 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016725 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9304 % Double Excitation Contribution (+/-): 0.1091 % / 0.9606 % ||T1||/||T2|| : 9.6171 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 | | 0.699599 | | 7 2 | 1 1 | 4 | | -0.699599 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.030054 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.035083 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.030054 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.035083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0818 % Double Excitation Contribution (+/-): 0.3807 % / 98.5375 % ||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 | | 0.046796 | | 8 1 | 1 3 | 3 | | -0.092075 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692421 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.020802 Printed all double excitations greater than 0.198915 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= 0.691572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222550 6.055907 2 0.252368 6.867291 3 0.694369 18.894753 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= 0.694369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222521 6.055117 2 0.252335 6.866381 3 0.694286 18.892494 Converged root to diff. 0.000083 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.552557798776547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4460 % Double Excitation Contribution (+/-): 0.0866 % / 0.4674 % ||T1||/||T2|| : 13.3977 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 | | 0.700252 | | 7 2 | 1 1 | 4 | | 0.700252 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016683 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9370 % Double Excitation Contribution (+/-): 0.1088 % / 0.9542 % ||T1||/||T2|| : 9.6476 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 | | 0.699594 | | 7 2 | 1 1 | 4 | | -0.699594 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.029916 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034699 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.029916 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0897 % Double Excitation Contribution (+/-): 0.3787 % / 98.5316 % ||T1||/||T2|| : 0.1050 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 | | 0.047053 | | 8 1 | 1 3 | 3 | | -0.092383 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692381 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.020878 Printed all double excitations greater than 0.198907 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= 0.252335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226298 6.157893 2 0.257018 6.993823 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= 0.257018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226268 6.157052 2 0.256982 6.992846 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.989861837821607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4468 % Double Excitation Contribution (+/-): 0.0854 % / 0.4678 % ||T1||/||T2|| : 13.4075 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 | | 0.700144 | | 7 2 | 1 1 | 4 | | 0.700144 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016504 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9632 % Double Excitation Contribution (+/-): 0.1073 % / 0.9295 % ||T1||/||T2|| : 9.7699 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 | | 0.699580 | | 7 2 | 1 1 | 4 | | -0.699580 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.029416 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.033228 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.029416 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.033228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020365 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226473 6.162636 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226471 6.162600 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.020372827850935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4468 % Double Excitation Contribution (+/-): 0.0854 % / 0.4678 % ||T1||/||T2|| : 13.4082 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 | | 0.700139 | | 7 2 | 1 1 | 4 | | 0.700139 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016495 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014875 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8677295498 Total MP2 energy: -109.2439774327 Total CC2 energy: -109.2555495032 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8544287 | 23.25019 | 187525.418 | 91.47 | | ^1Ag | 2 | 1.0134679 | 27.57786 | 222430.490 | 87.59 | | ^1Ag | 3 | 1.0312355 | 28.06134 | 226330.021 | 88.92 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8037021 | 21.86985 | 176392.216 | 97.55 | | ^3Ag | 2 | 0.9507892 | 25.87229 | 208674.115 | 98.12 | | ^3Ag | 3 | 1.0129095 | 27.56267 | 222307.934 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4977788 | 13.54525 | 109249.822 | 89.47 | | ^1B3u | 2 | 1.0074676 | 27.41459 | 221113.582 | 90.88 | | ^1B3u | 3 | 1.0576641 | 28.78051 | 232130.445 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4023982 | 10.94981 | 88316.186 | 97.85 | | ^3B3u | 2 | 0.9835529 | 26.76383 | 215864.898 | 97.03 | | ^3B3u | 3 | 1.0185124 | 27.71513 | 223537.623 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4977787 | 13.54525 | 109249.804 | 89.47 | | ^1B2u | 2 | 1.0074675 | 27.41459 | 221113.562 | 90.88 | | ^1B2u | 3 | 1.0576642 | 28.78051 | 232130.450 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4023983 | 10.94981 | 88316.210 | 97.85 | | ^3B2u | 2 | 0.9835531 | 26.76384 | 215864.944 | 97.03 | | ^3B2u | 3 | 1.0185130 | 27.71515 | 223537.757 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0312354 | 28.06134 | 226330.013 | 83.48 | | ^1B1g | 2 | 1.0370404 | 28.21930 | 227604.059 | 84.97 | | ^1B1g | 3 | 1.2772084 | 34.75461 | 280314.838 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0195585 | 27.74360 | 223767.219 | 96.42 | | ^3B1g | 2 | 1.0363902 | 28.20161 | 227461.350 | 95.39 | | ^3B1g | 3 | 1.2772087 | 34.75462 | 280314.904 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3214176 | 8.74622 | 70543.016 | 97.91 | | ^1B1u | 2 | 0.5014099 | 13.64406 | 110046.755 | 97.55 | | ^1B1u | 3 | 0.7347289 | 19.99299 | 161254.351 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2088279 | 5.68250 | 45832.428 | 99.55 | | ^3B1u | 2 | 0.2549352 | 6.93714 | 55951.811 | 99.52 | | ^3B1u | 3 | 0.6264037 | 17.04531 | 137479.716 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2826108 | 7.69023 | 62025.891 | 95.03 | | ^1B2g | 2 | 0.7194518 | 19.57728 | 157901.417 | 97.71 | | ^1B2g | 3 | 0.9259709 | 25.19695 | 203227.129 | 86.77 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2383440 | 6.48567 | 52310.458 | 98.71 | | ^3B2g | 2 | 0.6644373 | 18.08026 | 145827.124 | 99.44 | | ^3B2g | 3 | 0.8968773 | 24.40527 | 196841.807 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2826108 | 7.69023 | 62025.891 | 95.03 | | ^1B3g | 2 | 0.7194518 | 19.57728 | 157901.417 | 97.71 | | ^1B3g | 3 | 0.9259709 | 25.19695 | 203227.129 | 86.77 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2383440 | 6.48567 | 52310.458 | 98.71 | | ^3B3g | 2 | 0.6644373 | 18.08026 | 145827.124 | 99.44 | | ^3B3g | 3 | 0.8968773 | 24.40527 | 196841.807 | 98.06 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2969479 | 8.08036 | 65172.529 | 98.36 | | ^1Au | 2 | 0.3214172 | 8.74621 | 70542.927 | 97.91 | | ^1Au | 3 | 1.1751633 | 31.97782 | 257918.527 | 92.94 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2549350 | 6.93713 | 55951.764 | 99.52 | | ^3Au | 2 | 0.2927069 | 7.96496 | 64241.734 | 99.35 | | ^3Au | 3 | 1.1644593 | 31.68655 | 255569.264 | 98.27 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4011208222 2 ^1Ag -108.2420816106 3 ^1Ag -108.2243140382 1 ^3Ag -108.4518474255 2 ^3Ag -108.3047602695 3 ^3Ag -108.2426400181 1 ^1B3u -108.7577706823 2 ^1B3u -108.2480818860 3 ^1B3u -108.1978853617 1 ^3B3u -108.8531513488 2 ^3B3u -108.2719966486 3 ^3B3u -108.2370371434 1 ^1B2u -108.7577707653 2 ^1B2u -108.2480819763 3 ^1B2u -108.1978853405 1 ^3B2u -108.8531512364 2 ^3B2u -108.2719964419 3 ^3B2u -108.2370365324 1 ^1B1g -108.2243140778 2 ^1B1g -108.2185090973 3 ^1B1g -107.9783411131 1 ^3B1g -108.2359910269 2 ^3B1g -108.2191593242 3 ^3B1g -107.9783408134 1 ^1B1u -108.9341318690 2 ^1B1u -108.7541395886 3 ^1B1u -108.5208206116 1 ^3B1u -109.0467215936 2 ^3B1u -109.0006142911 3 ^3B1u -108.6291458222 1 ^1B2g -108.9729387473 2 ^1B2g -108.5360977051 3 ^1B2g -108.3295785623 1 ^3B2g -109.0172055153 2 ^3B2g -108.5911122311 3 ^3B2g -108.3586722293 1 ^1B3g -108.9729387473 2 ^1B3g -108.5360977051 3 ^1B3g -108.3295785623 1 ^3B3g -109.0172055153 2 ^3B3g -108.5911122311 3 ^3B3g -108.3586722293 1 ^1Au -108.9586016113 2 ^1Au -108.9341322761 3 ^1Au -108.0803862175 1 ^3Au -109.0006145059 2 ^3Au -108.9628426242 3 ^3Au -108.0910902441 Total SCF energy: -108.8677295498 Total RSTAR energy: -109.2555495032 Total CCSD energy: -109.2266646808 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5172518 | 14.07514 | 113523.647 | 0.62 | | ^1Ag | 2 | 0.5854453 | 15.93078 | 128490.391 | 0.00 | | ^1Ag | 3 | 0.6656247 | 18.11257 | 146087.732 | 0.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7192078 | 19.57064 | 157847.864 | 10.83 | | ^3Ag | 2 | 0.7949909 | 21.63280 | 174480.340 | 95.30 | | ^3Ag | 3 | 0.9466896 | 25.76073 | 207774.348 | 94.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4652349 | 12.65969 | 102107.259 | 70.54 | | ^1B3u | 2 | 0.6450119 | 17.55167 | 141563.738 | 21.23 | | ^1B3u | 3 | 0.6961540 | 18.94331 | 152788.143 | 3.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3930353 | 10.69503 | 86261.266 | 96.98 | | ^3B3u | 2 | 0.5543950 | 15.08585 | 121675.631 | 1.69 | | ^3B3u | 3 | 0.6181279 | 16.82012 | 135663.399 | 7.30 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4652349 | 12.65969 | 102107.259 | 70.54 | | ^1B2u | 2 | 0.6450119 | 17.55167 | 141563.738 | 21.23 | | ^1B2u | 3 | 0.6961540 | 18.94331 | 152788.143 | 3.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3930352 | 10.69503 | 86261.265 | 96.98 | | ^3B2u | 2 | 0.5543950 | 15.08585 | 121675.629 | 1.69 | | ^3B2u | 3 | 0.6181279 | 16.82012 | 135663.402 | 7.30 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5854448 | 15.93076 | 128490.277 | 0.00 | | ^1B1g | 2 | 0.6656245 | 18.11256 | 146087.688 | 0.15 | | ^1B1g | 3 | 0.6708130 | 18.25375 | 147226.441 | 0.99 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5167155 | 14.06054 | 113405.934 | 0.17 | | ^3B1g | 2 | 0.5758251 | 15.66900 | 126378.999 | 0.63 | | ^3B1g | 3 | 0.6476933 | 17.62463 | 142152.251 | 0.11 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2970694 | 8.08367 | 65199.205 | 96.45 | | ^1B1u | 2 | 0.5003819 | 13.61608 | 109821.136 | 96.85 | | ^1B1u | 3 | 0.7459730 | 20.29896 | 163722.154 | 93.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1736215 | 4.72448 | 38105.510 | 99.50 | | ^3B1u | 2 | 0.2302351 | 6.26502 | 50530.771 | 99.45 | | ^3B1u | 3 | 0.6153798 | 16.74534 | 135060.255 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2776444 | 7.55509 | 60935.893 | 94.18 | | ^1B2g | 2 | 0.6884349 | 18.73327 | 151093.995 | 92.50 | | ^1B2g | 3 | 0.7773712 | 21.15335 | 170613.245 | 44.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2292655 | 6.23863 | 50317.952 | 98.77 | | ^3B2g | 2 | 0.6366932 | 17.32530 | 139738.006 | 98.74 | | ^3B2g | 3 | 0.7451366 | 20.27620 | 163538.574 | 31.74 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2776444 | 7.55509 | 60935.893 | 94.18 | | ^1B3g | 2 | 0.6884349 | 18.73327 | 151093.995 | 92.50 | | ^1B3g | 3 | 0.7773712 | 21.15335 | 170613.245 | 44.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2292655 | 6.23863 | 50317.952 | 98.77 | | ^3B3g | 2 | 0.6366932 | 17.32530 | 139738.006 | 98.74 | | ^3B3g | 3 | 0.7451366 | 20.27620 | 163538.574 | 31.74 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2780910 | 7.56724 | 61033.929 | 97.76 | | ^1Au | 2 | 0.2970692 | 8.08366 | 65199.159 | 96.45 | | ^1Au | 3 | 0.9648419 | 26.25468 | 211758.326 | 0.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2302356 | 6.26503 | 50530.879 | 99.45 | | ^3Au | 2 | 0.2654912 | 7.22438 | 58268.585 | 99.06 | | ^3Au | 3 | 0.7814758 | 21.26504 | 171514.119 | 1.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7094128806 2 ^1Ag -108.6412193794 3 ^1Ag -108.5610399910 1 ^3Ag -108.5074568851 2 ^3Ag -108.4316737500 3 ^3Ag -108.2799750835 1 ^1B3u -108.7614297720 2 ^1B3u -108.5816528251 3 ^1B3u -108.5305106704 1 ^3B3u -108.8336294305 2 ^3B3u -108.6722697071 3 ^3B3u -108.6085367497 1 ^1B2u -108.7614297720 2 ^1B2u -108.5816528254 3 ^1B2u -108.5305106706 1 ^3B2u -108.8336294327 2 ^3B2u -108.6722697181 3 ^3B2u -108.6085367355 1 ^1B1g -108.6412198980 2 ^1B1g -108.5610401935 3 ^1B1g -108.5558516515 1 ^3B1g -108.7099492224 2 ^3B1g -108.6508395866 3 ^3B1g -108.5789713640 1 ^1B1u -108.9295952423 2 ^1B1u -108.7262827611 3 ^1B1u -108.4806916498 1 ^3B1u -109.0530432016 2 ^3B1u -108.9964295472 3 ^3B1u -108.6112848740 1 ^1B2g -108.9490203188 2 ^1B2g -108.5382297797 3 ^1B2g -108.4492935294 1 ^3B2g -108.9973992198 2 ^3B2g -108.5899714698 3 ^3B2g -108.4815281048 1 ^1B3g -108.9490203188 2 ^1B3g -108.5382297797 3 ^1B3g -108.4492935294 1 ^3B3g -108.9973992198 2 ^3B3g -108.5899714698 3 ^3B3g -108.4815281048 1 ^1Au -108.9485736368 2 ^1Au -108.9295954514 3 ^1Au -108.2618227454 1 ^3Au -108.9964290521 2 ^3Au -108.9611734686 3 ^3Au -108.4451888489 Total SCF energy: -108.8677295498 Total RSTAR energy: -109.2266646808 Total CC3 energy: -109.2468442147 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4538567 | 12.35007 | 99610.029 | 0.45 | | ^1Ag | 2 | 0.5286705 | 14.38586 | 116029.771 | 0.00 | | ^1Ag | 3 | 0.5750787 | 15.64869 | 126215.175 | 0.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4565938 | 12.42455 | 100210.754 | 0.14 | | ^3Ag | 2 | 0.6369923 | 17.33344 | 139803.650 | 3.72 | | ^3Ag | 3 | 0.6401075 | 17.41821 | 140487.357 | 4.78 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4381604 | 11.92295 | 96165.087 | 49.68 | | ^1B3u | 2 | 0.5723281 | 15.57384 | 125611.490 | 38.96 | | ^1B3u | 3 | 0.6118950 | 16.65051 | 134295.437 | 7.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3882498 | 10.56482 | 85210.991 | 94.53 | | ^3B3u | 2 | 0.4718580 | 12.83991 | 103560.854 | 2.20 | | ^3B3u | 3 | 0.5246756 | 14.27715 | 115152.983 | 20.07 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4381604 | 11.92295 | 96165.086 | 49.68 | | ^1B2u | 2 | 0.5573365 | 15.16590 | 122321.212 | 0.04 | | ^1B2u | 3 | 0.5723276 | 15.57383 | 125611.388 | 38.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3882498 | 10.56482 | 85210.991 | 94.53 | | ^3B2u | 2 | 0.4718580 | 12.83991 | 103560.854 | 2.20 | | ^3B2u | 3 | 0.5246756 | 14.27715 | 115152.984 | 20.07 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5286710 | 14.38587 | 116029.881 | 0.00 | | ^1B1g | 2 | 0.5750777 | 15.64866 | 126214.957 | 0.13 | | ^1B1g | 3 | 0.5986938 | 16.29129 | 131398.095 | 0.06 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4565948 | 12.42458 | 100210.978 | 0.14 | | ^3B1g | 2 | 0.5079602 | 13.82230 | 111484.374 | 0.40 | | ^3B1g | 3 | 0.5546459 | 15.09268 | 121730.712 | 0.13 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2870636 | 7.81140 | 63003.185 | 96.34 | | ^1B1u | 2 | 0.4542441 | 12.36061 | 99695.050 | 96.87 | | ^1B1u | 3 | 0.7253648 | 19.73818 | 159199.162 | 90.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1742989 | 4.74291 | 38254.177 | 99.48 | | ^3B1u | 2 | 0.2264736 | 6.16266 | 49705.220 | 99.45 | | ^3B1u | 3 | 0.6078066 | 16.53926 | 133398.130 | 96.48 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2739156 | 7.45362 | 60117.530 | 93.08 | | ^1B2g | 2 | 0.6684178 | 18.18857 | 146700.753 | 80.43 | | ^1B2g | 3 | 0.7153996 | 19.46701 | 157012.072 | 41.35 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2264567 | 6.16220 | 49701.490 | 98.59 | | ^3B2g | 2 | 0.6238715 | 16.97641 | 136923.958 | 97.41 | | ^3B2g | 3 | 0.6619059 | 18.01137 | 145271.542 | 19.08 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2739156 | 7.45362 | 60117.530 | 93.08 | | ^1B3g | 2 | 0.6684178 | 18.18857 | 146700.753 | 80.43 | | ^1B3g | 3 | 0.7153996 | 19.46701 | 157012.072 | 41.35 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2264567 | 6.16220 | 49701.490 | 98.59 | | ^3B3g | 2 | 0.6238715 | 16.97641 | 136923.958 | 97.41 | | ^3B3g | 3 | 0.6619059 | 18.01137 | 145271.542 | 19.08 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2699673 | 7.34618 | 59250.971 | 97.90 | | ^1Au | 2 | 0.2870625 | 7.81137 | 63002.935 | 96.34 | | ^1Au | 3 | 0.8511441 | 23.16081 | 186804.531 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2264714 | 6.16260 | 49704.724 | 99.45 | | ^3Au | 2 | 0.2569824 | 6.99285 | 56401.112 | 98.96 | | ^3Au | 3 | 0.6942864 | 18.89249 | 152378.254 | 1.09 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7929875236 2 ^1Ag -108.7181736720 3 ^1Ag -108.6717655569 1 ^3Ag -108.7902504200 2 ^3Ag -108.6098519077 3 ^3Ag -108.6067367131 1 ^1B3u -108.8086838357 2 ^1B3u -108.6745161496 3 ^1B3u -108.6349491735 1 ^3B3u -108.8585943698 2 ^3B3u -108.7749862409 3 ^3B3u -108.7221686125 1 ^1B2u -108.8086838406 2 ^1B2u -108.6895077595 3 ^1B2u -108.6745166139 1 ^3B2u -108.8585943694 2 ^3B2u -108.7749862411 3 ^3B2u -108.7221686100 1 ^1B1g -108.7181731720 2 ^1B1g -108.6717665530 3 ^1B1g -108.6481504351 1 ^3B1g -108.7902493976 2 ^3B1g -108.7388840261 3 ^3B1g -108.6921982733 1 ^1B1u -108.9597805801 2 ^1B1u -108.7926001406 3 ^1B1u -108.5214794534 1 ^3B1u -109.0725453572 2 ^3B1u -109.0203705672 3 ^3B1u -108.6390376068 1 ^1B2g -108.9729285903 2 ^1B2g -108.5784263966 3 ^1B2g -108.5314445712 1 ^3B2g -109.0203875612 2 ^3B2g -108.6229727512 3 ^3B2g -108.5849383594 1 ^1B3g -108.9729285903 2 ^1B3g -108.5784263966 3 ^1B3g -108.5314445712 1 ^3B3g -109.0203875612 2 ^3B3g -108.6229727512 3 ^3B3g -108.5849383594 1 ^1Au -108.9768769227 2 ^1Au -108.9597817167 3 ^1Au -108.3957001355 1 ^3Au -109.0203728279 2 ^3Au -108.9898618378 3 ^3Au -108.5525577988 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1855.391 382.379 Date and time (Linux) : Wed Oct 9 08:32:23 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 30 minutes 56 seconds Total wall time used in DALTON: 6 minutes 22 seconds Date and time (Linux) : Wed Oct 9 08:32:23 2019 Host name : nazare020.cluster