************************************************************************ *************** 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 08:26:03 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 2.500 ******************************************************************* *********** 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 1.25000000 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 1.2500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000 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: 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.253938 0.000000 1.000000 0.000000 IC 12.253938 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41242.17 MHz ( 1.375691 cm-1) @ Nuclear repulsion energy : 19.600000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 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 -15.678883 -1.278400 -0.515244 Huckel EHT eigenvalues for symmetry : 2 -0.611212 Huckel EHT eigenvalues for symmetry : 3 -0.611212 Huckel EHT eigenvalues for symmetry : 5 -15.679149 -0.838869 -0.287055 Huckel EHT eigenvalues for symmetry : 6 -0.406188 Huckel EHT eigenvalues for symmetry : 7 -0.406188 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:26:03 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 -108.641744213 2.02D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.015069 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.821419795 2.69D-01 -1.80D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008526 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.826242663 6.53D-02 -4.82D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011197 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.826598875 1.29D-02 -3.56D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010626 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.826614005 1.69D-03 -1.51D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010705 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.826614271 1.55D-04 -2.67D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010691 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.826614273 2.22D-05 -2.26D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010692 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.826614273 1.78D-06 -5.47D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010691 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.826614273 1.86D-07 -3.13D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.826614273492 1.86D-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 -15.75064527 -1.32102558 -0.60087073 0.84793140 0.90588973 1.83554902 2.48281012 3.77257333 2 B3u -0.52874709 0.91442687 1.72398424 3 B2u -0.52874709 0.91442687 1.72398424 4 B1g 1.83554902 5 B1u -15.74938532 -0.84173407 0.45622165 0.89170737 1.39067156 2.16776686 3.05905611 4.08106884 6 B2g 0.07249055 1.01448135 2.73966836 7 B3g 0.07249055 1.01448135 2.73966836 8 Au 2.16776686 E(LUMO) : 0.07249055 au (symmetry 6) - E(HOMO) : -0.52874709 au (symmetry 3) ------------------------------------------ gap : 0.60123764 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.026 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.826614273492 @ Nuclear repulsion: 19.600000000000 @ Electronic energy: -128.426614273492 @ Final gradient norm: 0.000000186167 Date and time (Linux) : Wed Oct 9 08:26:03 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 0.0013 -0.0083 0.4258 0.0085 0.0000 0.2000 2 N :s 0.0013 0.6654 0.2060 1.7793 -0.0726 0.0000 0.7279 3 N :s 0.0009 -0.1386 0.1683 -2.1946 0.3090 -0.0000 -0.7672 4 N :pz -0.0017 -0.2383 0.6742 0.0596 -0.8654 -0.0000 -0.5842 5 N :pz 0.0012 0.0670 -0.0720 0.0491 1.2359 0.0000 0.6591 6 N :dxx -0.0006 -0.0045 0.0023 0.0964 -0.0350 -0.3405 0.2710 7 N :dyy -0.0006 -0.0045 0.0023 0.0964 -0.0350 0.3405 0.2710 8 N :dzz -0.0005 0.0171 -0.0203 0.1607 0.0604 -0.0000 -0.3306 Orbital 8 1 N :s 0.2137 2 N :s 2.1993 3 N :s -0.3382 4 N :pz -0.0832 6 N :dxx -0.5481 7 N :dyy -0.5481 8 N :dzz -0.4980 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6108 -1.0319 0.2421 2 N :px 0.0172 1.1037 -0.1121 3 N :dxz -0.0402 0.0770 0.6166 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6108 -1.0319 0.2421 2 N :py 0.0172 1.1037 -0.1121 3 N :dyz -0.0402 0.0770 0.6166 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6811 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7072 0.0085 0.0157 -0.0839 0.6417 -0.0000 -0.1951 2 N :s 0.0008 0.7134 -0.3970 -0.2867 2.5167 -0.0000 -0.5204 3 N :s -0.0005 0.0249 -1.4480 -0.1928 -5.8851 0.0000 2.9360 4 N :pz -0.0018 0.2509 0.4836 -1.0378 -0.3070 0.0000 -0.7621 5 N :pz 0.0016 -0.0369 1.2874 1.5311 2.2667 -0.0000 -1.2176 6 N :dxx -0.0005 0.0009 -0.0038 -0.0085 0.1297 -0.3682 -0.3198 7 N :dyy -0.0005 0.0009 -0.0038 -0.0085 0.1297 0.3682 -0.3198 8 N :dzz 0.0001 -0.0083 -0.0030 -0.1451 0.0982 -0.0000 0.6796 Orbital 8 1 N :s 0.0464 2 N :s 1.6241 3 N :s 1.6021 4 N :pz 0.3676 5 N :pz -0.8650 6 N :dxx -0.6073 7 N :dyy -0.6073 8 N :dzz -0.7015 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6567 -1.0562 -0.0390 2 N :px 0.2330 1.5244 -0.3296 3 N :dxz 0.0121 -0.0077 0.9104 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6567 -1.0562 -0.0390 2 N :py 0.2330 1.5244 -0.3296 3 N :dyz 0.0121 -0.0077 0.9104 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7363 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 08:26:03 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 : -109.2247501013729050 Iter. 1: Coupled cluster CC2 energy : -109.2240710923879590 Iter. 2: Coupled cluster CC2 energy : -109.2367174048360710 Iter. 3: Coupled cluster CC2 energy : -109.2391810718713998 Iter. 4: Coupled cluster CC2 energy : -109.2392035681900495 Iter. 5: Coupled cluster CC2 energy : -109.2392180100521557 Iter. 6: Coupled cluster CC2 energy : -109.2392193223081023 Iter. 7: Coupled cluster CC2 energy : -109.2392193299550343 CC2 energy converged to within 0.10D-07 is -109.239219329955 Final 2-norm of the CC vector function: 1.36395322D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8266142735 Total MP2 energy: -109.2247501014 Total CC2 energy: -109.2392193300 +--------------------------------------------+ ! 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 0.8149581330 22.1761388719 2 0.9908647515 26.9628014544 3 1.0093635122 27.4661783387 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.424261196961794 @@ 1 2 -108.248354578409405 @@ 1 3 -108.229855817728108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7669 % Double Excitation Contribution : 9.2331 % ||T1||/||T2|| : 3.1354 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 | | 0.939049 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | 0.067150 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | -0.062119 | | 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | 0.070433 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.152788 | | 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | 0.070431 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.152789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.190543 Printed all double excitations greater than 0.060772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2929 % Double Excitation Contribution : 20.7071 % ||T1||/||T2|| : 1.9568 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 | | 0.476066 | | 1 1 | 2 3 | 12 | | -0.393881 | | 2 2 | 1 1 | 16 | | 0.444329 | | 3 3 | 1 1 | 18 | | 0.444326 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.170856 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.292497 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.170857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.178093 Printed all double excitations greater than 0.091010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9235 % Double Excitation Contribution : 17.0765 % ||T1||/||T2|| : 2.2036 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 | | -0.641637 | | 3 3 | 1 1 | 18 | | 0.641642 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.244861 | | 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | 0.116066 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.244863 | | 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | -0.116067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.182125 Printed all double excitations greater than 0.082647 -------------------------- 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 0.7619598066 20.7339810491 2 0.9440049385 25.6876810779 3 1.0009412211 27.2369961377 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.477259523386195 @@ 1 2 -108.295214391444105 @@ 1 3 -108.238278108899607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2567 % Double Excitation Contribution (+/-): 0.8983 % / 1.8450 % ||T1||/||T2|| : 5.9542 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 | | -0.963779 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.034937 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.054085 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.069583 | | 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.034937 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.054085 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.069583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5369 % Double Excitation Contribution (+/-): 1.5375 % / 0.9256 % ||T1||/||T2|| : 6.2928 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 | | 0.688287 | | 1 1 | 2 3 | 12 | | -0.348508 | | 2 2 | 1 1 | 16 | | -0.409767 | | 3 3 | 1 1 | 18 | | -0.409767 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1068 | 0.032213 | | 7 5 3 1 | 1 2 1 3 | 22 14 | (+) 1128 | 0.032213 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.092058 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039097 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197522 Printed all double excitations greater than 0.031389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0931 % Double Excitation Contribution (+/-): 2.8334 % / 1.0736 % ||T1||/||T2|| : 4.9594 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 | | -0.557699 | | 1 1 | 2 3 | 12 | | 0.269789 | | 2 2 | 1 1 | 16 | | -0.530180 | | 3 3 | 1 1 | 18 | | -0.530180 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1068 | -0.041208 | | 7 5 3 1 | 1 2 1 3 | 22 14 | (-) 1128 | -0.041208 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.147450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196054 Printed all double excitations greater than 0.039532 ******************************************************************************* -------------------------- 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 0.4900821738 13.3358143256 2 0.9996236774 27.2011439521 3 1.0507669594 28.5928234478 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.749137156158255 @@ 2 2 -108.239595652518844 @@ 2 3 -108.188452370537533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1364 % Double Excitation Contribution : 11.8636 % ||T1||/||T2|| : 2.7256 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 | | 0.931225 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.100242 | | 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.072933 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.204833 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.165969 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.070291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.187762 Printed all double excitations greater than 0.068887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0451 % Double Excitation Contribution : 10.9549 % ||T1||/||T2|| : 2.8510 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 | | 0.930370 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.156642 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.138235 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.110090 | | 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.093634 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.090867 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.089437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.188727 Printed all double excitations greater than 0.066196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6074 % Double Excitation Contribution : 4.3926 % ||T1||/||T2|| : 4.6653 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 | | 0.965684 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.048748 | | 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.080313 | | 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.075131 | | 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | -0.054745 | | 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | -0.046752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041917 ******************************************************************************* -------------------------- 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 0.3979010348 10.8274379362 2 0.9759791164 26.5577427171 3 1.0157298695 27.6394157319 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.841318295130179 @@ 2 2 -108.263240213559143 @@ 2 3 -108.223489460476159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5787 % Double Excitation Contribution (+/-): 0.6201 % / 1.8011 % ||T1||/||T2|| : 6.3483 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 | | 0.980669 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.035486 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.056360 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.056051 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.073922 | | 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.032843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9871 % Double Excitation Contribution (+/-): 1.1636 % / 2.8492 % ||T1||/||T2|| : 4.8908 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 | | 0.394936 | | 2 1 | 1 3 | 5 | | -0.885009 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.094401 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.073070 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.077059 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.045810 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.041978 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.041119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4558 % Double Excitation Contribution (+/-): 0.4169 % / 1.1274 % ||T1||/||T2|| : 7.9848 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 | | -0.911057 | | 2 1 | 1 3 | 5 | | -0.359210 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.043577 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.029422 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.029926 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.026726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024853 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.961 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4900823246 13.3358184284 2 0.9996238242 27.2011479445 3 1.0507668903 28.5928215673 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.749137005385109 @@ 3 2 -108.239595505802114 @@ 3 3 -108.188452439645260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1364 % Double Excitation Contribution : 11.8636 % ||T1||/||T2|| : 2.7256 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 | | 0.931225 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.072931 | | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.100236 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.165971 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.204833 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.070292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.187762 Printed all double excitations greater than 0.068887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0452 % Double Excitation Contribution : 10.9548 % ||T1||/||T2|| : 2.8510 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 | | -0.930371 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.138235 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.156642 | | 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.093633 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.110089 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | -0.089437 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | -0.090867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.188727 Printed all double excitations greater than 0.066196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6074 % Double Excitation Contribution : 4.3926 % ||T1||/||T2|| : 4.6653 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 | | 0.965684 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.048750 | | 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | 0.075134 | | 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | 0.080316 | | 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | -0.046752 | | 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | -0.054745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041917 ******************************************************************************* -------------------------- 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 0.3979023168 10.8274728206 2 0.9759793668 26.5577495308 3 1.0157303494 27.6394287900 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.841317013149066 @@ 3 2 -108.263239963160316 @@ 3 3 -108.223488980602085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5788 % Double Excitation Contribution (+/-): 0.6201 % / 1.8011 % ||T1||/||T2|| : 6.3483 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 | | 0.980669 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.035486 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.073923 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.056360 | | 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.032848 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.056051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197564 Printed all double excitations greater than 0.031121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9871 % Double Excitation Contribution (+/-): 1.1636 % / 2.8493 % ||T1||/||T2|| : 4.8908 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 | | -0.394935 | | 3 1 | 1 3 | 5 | | 0.885010 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077061 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.094400 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.045810 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.041119 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.041978 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.073070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195946 Printed all double excitations greater than 0.040064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4559 % Double Excitation Contribution (+/-): 0.4168 % / 1.1272 % ||T1||/||T2|| : 7.9852 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 | | 0.911064 | | 3 1 | 1 3 | 5 | | 0.359186 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.029918 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.043578 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.026725 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.029420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024852 ******************************************************************************* -------------------------- 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 1.0093635904 27.4661804662 2 1.0162183999 27.6527093219 3 1.2024752930 32.7210172009 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.229855739545968 @@ 4 2 -108.223000930019325 @@ 4 3 -108.036744036950836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9138 % Double Excitation Contribution : 26.0862 % ||T1||/||T2|| : 1.6833 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 | | -0.605780 | | 3 2 | 1 1 | 4 | | -0.605779 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.247878 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.214477 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.247878 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.214478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.171946 Printed all double excitations greater than 0.102149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6308 % Double Excitation Contribution : 24.3692 % ||T1||/||T2|| : 1.7617 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 | | -0.612981 | | 3 2 | 1 1 | 4 | | 0.612984 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.224085 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.224085 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.224083 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.224083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.173932 Printed all double excitations greater than 0.098730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.680959 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.730574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 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 1.0022498280 27.2726051454 2 1.0153284149 27.6284915969 3 1.2024753546 32.7210188758 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.236969501908078 @@ 4 2 -108.223890915062583 @@ 4 3 -108.036743975399148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9270 % Double Excitation Contribution (+/-): 0.3537 % / 5.7194 % ||T1||/||T2|| : 3.9327 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 | | 0.683501 | | 3 2 | 1 1 | 4 | | 0.683495 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.115186 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.097239 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.115186 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.097240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.193832 Printed all double excitations greater than 0.049287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0916 % Double Excitation Contribution (+/-): 0.3696 % / 7.5388 % ||T1||/||T2|| : 3.4124 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 | | 0.676398 | | 3 2 | 1 1 | 4 | | -0.676397 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.142236 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.103900 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.142236 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.103900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.191929 Printed all double excitations greater than 0.056244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.621950 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.781027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9984 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3041569962 8.2765328829 2 0.4692023737 12.7676460623 3 0.7050488966 19.1853564130 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.935062333785979 @@ 5 2 -108.770016956281452 @@ 5 3 -108.534170433324107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8293 % Double Excitation Contribution : 2.1707 % ||T1||/||T2|| : 6.7133 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 | | -0.696295 | | 7 3 | 1 1 | 22 | | 0.696295 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.029874 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.035624 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.035624 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.029874 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.038549 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.031033 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.038549 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.031033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3871 % Double Excitation Contribution : 2.6129 % ||T1||/||T2|| : 6.1051 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 | | -0.448341 | | 6 2 | 1 1 | 19 | | 0.602716 | | 7 3 | 1 1 | 22 | | 0.602716 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.045683 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.045683 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037541 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197370 Printed all double excitations greater than 0.032329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6215 % Double Excitation Contribution : 5.3785 % ||T1||/||T2|| : 4.1944 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 | | 0.882779 | | 6 2 | 1 1 | 19 | | 0.249306 | | 7 3 | 1 1 | 22 | | 0.249306 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.066857 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.058931 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.102333 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.102333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046383 ******************************************************************************* -------------------------- 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 0.1895358151 5.1575318871 2 0.2361560678 6.4261334936 3 0.5722420282 15.5714976916 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.049683514823386 @@ 5 2 -109.003063262186529 @@ 5 3 -108.666977301713999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5316 % Double Excitation Contribution (+/-): 0.1617 % / 0.3067 % ||T1||/||T2|| : 14.5770 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 | | 0.698214 | | 7 3 | 1 1 | 22 | | 0.698214 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013810 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5053 % Double Excitation Contribution (+/-): 0.1227 % / 0.3721 % ||T1||/||T2|| : 14.1818 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 | | -0.700216 | | 7 3 | 1 1 | 22 | | 0.700216 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004829 | | 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | 0.004545 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004829 | | 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.004545 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.008239 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004743 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.008239 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004743 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.005661 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005661 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003521 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003521 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014066 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.005090 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.012693 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011316 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003284 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003861 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.003957 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003114 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003330 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005597 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006482 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013795 | | 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.003954 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003861 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005597 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006482 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013795 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.003954 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.012082 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.012693 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.005877 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011316 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014066 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005090 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003284 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.003957 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003114 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003330 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004735 | | 1 5 5 5 | 3 2 2 2 | 32 27 | (-) 916 | 0.002970 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004735 | | 1 5 5 5 | 5 2 2 2 | 34 27 | (-) 918 | -0.002970 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | -0.003708 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009335 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.004234 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004060 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003608 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003531 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005667 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.004011 | | 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | -0.003810 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | 0.002960 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.004353 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | -0.006630 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.006889 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004870 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005652 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003120 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004272 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010586 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.002937 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003956 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009401 | | 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.003216 | | 5 6 2 5 | 2 2 1 2 | 11 17 | (+) 1385 | 0.003198 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003150 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004036 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.003216 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003247 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003708 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009335 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.004234 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004060 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003608 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003531 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005667 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004011 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003150 | | 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003810 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002960 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.004353 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.006630 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005652 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006889 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004870 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004036 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.003216 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004272 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010586 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003120 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002937 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003956 | | 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003216 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009401 | | 5 7 3 5 | 2 2 1 2 | 12 17 | (+) 1746 | -0.003198 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003247 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004858 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004738 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004854 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004961 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004858 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004738 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.012082 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005877 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004854 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.002814 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6182 % Double Excitation Contribution (+/-): 0.4526 % / 0.9292 % ||T1||/||T2|| : 8.4479 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 | | 0.970438 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046840 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046840 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037126 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023510 ******************************************************************************* -------------------------- 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 0.2675001182 7.2790484912 2 0.6615385847 18.0013805967 3 0.8820676616 24.0022820394 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.971719211803190 @@ 6 2 -108.577680745302615 @@ 6 3 -108.357151668338133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8566 % Double Excitation Contribution : 5.1434 % ||T1||/||T2|| : 4.2945 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 | | 0.968123 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.049755 | | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066682 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.126160 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.103791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.194789 Printed all double excitations greater than 0.045358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7802 % Double Excitation Contribution : 2.2198 % ||T1||/||T2|| : 6.6369 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 | | 0.966682 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.031532 | | 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.033506 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.043994 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.031766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197768 Printed all double excitations greater than 0.029798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9067 % Double Excitation Contribution : 14.0933 % ||T1||/||T2|| : 2.4689 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 | | 0.903362 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.261202 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.168856 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.185372 Printed all double excitations greater than 0.075082 ******************************************************************************* -------------------------- 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 0.2248934998 6.1196634287 2 0.6060006297 16.4901159668 3 0.8538241042 23.2337357460 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.014325830179899 @@ 6 2 -108.633218700233684 @@ 6 3 -108.385395225794099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6506 % Double Excitation Contribution (+/-): 0.4242 % / 0.9252 % ||T1||/||T2|| : 8.5503 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 | | 0.986411 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.023744 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.039333 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.050874 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.039290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4413 % Double Excitation Contribution (+/-): 0.1234 % / 0.4353 % ||T1||/||T2|| : 13.3409 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 | | 0.958056 | | 5 2 | 2 1 | 11 | | -0.200174 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.014950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8728 % Double Excitation Contribution (+/-): 0.3093 % / 1.8179 % ||T1||/||T2|| : 6.7831 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 | | 0.958411 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.079901 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030164 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.046839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029170 ******************************************************************************* -------------------------- 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 0.2675001182 7.2790484912 2 0.6615385847 18.0013805967 3 0.8820676616 24.0022820394 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.971719211803190 @@ 7 2 -108.577680745302615 @@ 7 3 -108.357151668338133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8566 % Double Excitation Contribution : 5.1434 % ||T1||/||T2|| : 4.2945 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 | | 0.968123 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066682 | | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.049755 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.126160 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.103791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.194789 Printed all double excitations greater than 0.045358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7802 % Double Excitation Contribution : 2.2198 % ||T1||/||T2|| : 6.6369 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 | | 0.966682 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.031532 | | 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.033506 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.043994 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.031766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197768 Printed all double excitations greater than 0.029798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9067 % Double Excitation Contribution : 14.0933 % ||T1||/||T2|| : 2.4689 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 | | 0.903362 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.261202 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.168856 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.185372 Printed all double excitations greater than 0.075082 ******************************************************************************* -------------------------- 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 0.2248934998 6.1196634287 2 0.6060006297 16.4901159668 3 0.8538241042 23.2337357460 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.014325830179914 @@ 7 2 -108.633218700233684 @@ 7 3 -108.385395225794099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6506 % Double Excitation Contribution (+/-): 0.4242 % / 0.9252 % ||T1||/||T2|| : 8.5503 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 | | 0.986411 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.023744 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.039333 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.039290 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.050874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4413 % Double Excitation Contribution (+/-): 0.1234 % / 0.4353 % ||T1||/||T2|| : 13.3409 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 | | 0.958056 | | 5 3 | 2 1 | 12 | | -0.200174 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.014950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8728 % Double Excitation Contribution (+/-): 0.3093 % / 1.8179 % ||T1||/||T2|| : 6.7831 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 | | 0.958411 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030164 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.079901 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.046839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029170 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 4 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 0.2786248086 7.5817667164 2 0.3041566139 8.2765224815 3 1.1609165182 31.5901454121 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.960594521387748 @@ 8 2 -108.935062716031183 @@ 8 3 -108.078302811768026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2974 % Double Excitation Contribution : 1.7026 % ||T1||/||T2|| : 7.5983 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 | | -0.697260 | | 7 2 | 1 1 | 4 | | 0.697263 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.027990 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.026592 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.026588 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.027993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.026097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8293 % Double Excitation Contribution : 2.1707 % ||T1||/||T2|| : 6.7133 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 | | 0.696280 | | 7 2 | 1 1 | 4 | | 0.696310 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.029644 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.029640 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.038549 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.031034 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.038543 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.031037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3382 % Double Excitation Contribution : 7.6618 % ||T1||/||T2|| : 3.4716 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 | | 0.676131 | | 7 2 | 2 1 | 5 | | 0.676158 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.089638 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.105559 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.105564 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.089633 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.064139 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.064141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.192186 Printed all double excitations greater than 0.055360 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 4 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 0.2361558263 6.4261269226 2 0.2741201089 7.4591876024 3 1.1510827969 31.3225562447 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.003063503666311 @@ 8 2 -108.965099221076784 @@ 8 3 -108.088136533028148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5053 % Double Excitation Contribution (+/-): 0.1227 % / 0.3721 % ||T1||/||T2|| : 14.1821 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 | | 0.700213 | | 7 2 | 1 1 | 4 | | 0.700220 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.014436 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.014435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3284 % Double Excitation Contribution (+/-): 0.1494 % / 0.5222 % ||T1||/||T2|| : 12.1614 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 | | 0.700834 | | 7 2 | 1 1 | 4 | | -0.700828 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.019139 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.019139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1030 % Double Excitation Contribution (+/-): 0.3258 % / 1.5712 % ||T1||/||T2|| : 7.1914 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 | | 0.695338 | | 7 2 | 2 1 | 5 | | 0.695355 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.039275 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.047307 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.047308 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.039274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198094 Printed all double excitations greater than 0.027546 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 : -109.2392193299550343 Iter. 1: Coupled cluster CCSD energy : -109.1670704909912217 Iter. 2: Coupled cluster CCSD energy : -109.1905543862118577 Iter. 3: Coupled cluster CCSD energy : -109.1951805569875091 Iter. 4: Coupled cluster CCSD energy : -109.1980867182526254 Iter. 5: Coupled cluster CCSD energy : -109.1985511322458109 Iter. 6: Coupled cluster CCSD energy : -109.1986226835668390 Iter. 7: Coupled cluster CCSD energy : -109.1986439003896407 Iter. 8: Coupled cluster CCSD energy : -109.1986450682340717 Iter. 9: Coupled cluster CCSD energy : -109.1986444270102936 Iter. 10: Coupled cluster CCSD energy : -109.1986443983274029 Iter. 11: Coupled cluster CCSD energy : -109.1986442970375037 Iter. 12: Coupled cluster CCSD energy : -109.1986443599382710 Iter. 13: Coupled cluster CCSD energy : -109.1986443461675123 Iter. 14: Coupled cluster CCSD energy : -109.1986443557241984 CCSD energy converged to within 0.10D-07 is -109.198644355724 Final 2-norm of the CC vector function: 4.66690454D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8266142735 Total RSTAR energy: -109.2392193300 Total CCSD energy: -109.1986443557 +--------------------------------------------+ ! 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 0.4624211085 12.5831184511 2 0.5299180451 14.4198035237 3 0.6091486364 16.5757775849 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.736223247191262 @@ 1 2 -108.668726310670948 @@ 1 3 -108.589495719368216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5814 % Double Excitation Contribution : 99.4186 % ||T1||/||T2|| : 0.0765 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 | | -0.045350 | | 2 2 | 2 1 | 17 | | 0.016348 | | 3 3 | 1 1 | 18 | | -0.045350 | | 3 3 | 2 1 | 19 | | 0.016349 | | 5 5 | 1 2 | 26 | | 0.031180 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.385921 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.385920 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.781334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.015250 Printed all double excitations greater than 0.199418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4198 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 | 0.284001 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568005 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.283998 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284001 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568007 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 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 : 16.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1616 % Double Excitation Contribution : 99.8384 % ||T1||/||T2|| : 0.0402 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 | | -0.026632 | | 2 2 | 2 1 | 17 | | 0.009514 | | 3 3 | 1 1 | 18 | | 0.026633 | | 3 3 | 2 1 | 19 | | -0.009514 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.689418 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.689418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.008039 Printed all double excitations greater than 0.199838 -------------------------- 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 0.6643574462 18.0780857205 2 0.7503730692 20.4186898877 3 0.8758108310 23.8320250170 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.534286909552193 @@ 1 2 -108.448271286490581 @@ 1 3 -108.322833524744411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2068 % Double Excitation Contribution (+/-): 83.8600 % / 7.9332 % ||T1||/||T2|| : 0.2990 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 | | 0.174654 | | 3 3 | 1 1 | 18 | | 0.174654 | | 5 5 | 1 2 | 26 | | 0.119722 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.882126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.057295 Printed all double excitations greater than 0.191618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8830 % Double Excitation Contribution (+/-): 0.5643 % / 5.5528 % ||T1||/||T2|| : 3.9176 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 | | -0.944949 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.083007 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.083007 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | 0.119690 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | 0.119690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193786 Printed all double excitations greater than 0.049465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5223 % Double Excitation Contribution (+/-): 0.3489 % / 74.1288 % ||T1||/||T2|| : 0.5854 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 | | -0.197029 | | 5 5 | 1 2 | 26 | | -0.441421 | | 5 5 | 2 2 | 27 | | 0.133630 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.573215 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.573215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.101039 Printed all double excitations greater than 0.172601 ******************************************************************************* -------------------------- 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 0.4505753676 12.2607794424 2 0.6045606210 16.4509313357 3 0.6499789142 17.6868259637 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.748068988158536 @@ 2 2 -108.594083734745254 @@ 2 3 -108.548665441486932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.5429 % Double Excitation Contribution : 36.4571 % ||T1||/||T2|| : 1.3202 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 | | 0.790040 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.457506 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.180278 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.278849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.159428 Printed all double excitations greater than 0.120759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8857 % Double Excitation Contribution : 72.1143 % ||T1||/||T2|| : 0.6218 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 | | 0.523266 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.397550 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.306034 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.635158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.105614 Printed all double excitations greater than 0.169840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2719 % Double Excitation Contribution : 94.7281 % ||T1||/||T2|| : 0.2359 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 | | 0.049408 | | 6 5 | 1 2 | 16 | | -0.219597 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.482931 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.214429 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.787307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.045921 Printed all double excitations greater than 0.194657 ******************************************************************************* -------------------------- 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 0.3872263172 10.5369640946 2 0.5086250034 13.8403903861 3 0.5710445168 15.5389117484 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.811418038483822 @@ 2 2 -108.690019352330509 @@ 2 3 -108.627599838896202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5039 % Double Excitation Contribution (+/-): 0.1480 % / 3.3481 % ||T1||/||T2|| : 5.2539 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 | | 0.974542 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.040393 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052271 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.115890 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.076679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196473 Printed all double excitations greater than 0.037396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6163 % Double Excitation Contribution (+/-): 14.7630 % / 83.6208 % ||T1||/||T2|| : 0.1282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.099105 | | 2 1 | 2 3 | 6 | | 0.031498 | | 6 5 | 1 2 | 16 | | -0.058784 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.604955 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.375425 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.652211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.025426 Printed all double excitations greater than 0.198377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7148 % Double Excitation Contribution (+/-): 38.6082 % / 51.6771 % ||T1||/||T2|| : 0.3280 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 | | 0.307838 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.609375 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.539694 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.443582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.062337 Printed all double excitations greater than 0.190037 ******************************************************************************* -------------------------- 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 0.4505753675 12.2607794413 2 0.6045606209 16.4509313324 3 0.6499789144 17.6868259685 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.748068988199748 @@ 3 2 -108.594083734864711 @@ 3 3 -108.548665441308273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.5429 % Double Excitation Contribution : 36.4571 % ||T1||/||T2|| : 1.3202 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 | | 0.790040 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.180278 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.457505 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.278849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.159428 Printed all double excitations greater than 0.120759 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8857 % Double Excitation Contribution : 72.1143 % ||T1||/||T2|| : 0.6218 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 | | 0.523266 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.397547 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.635161 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.306032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.105614 Printed all double excitations greater than 0.169840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2719 % Double Excitation Contribution : 94.7281 % ||T1||/||T2|| : 0.2359 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 | | 0.049408 | | 7 5 | 1 2 | 16 | | -0.219597 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.214438 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.482941 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.787298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.045921 Printed all double excitations greater than 0.194657 ******************************************************************************* -------------------------- 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 0.3872263005 10.5369636384 2 0.5086250403 13.8403913904 3 0.5710444628 15.5389102777 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.811418055249661 @@ 3 2 -108.690019315426156 @@ 3 3 -108.627599892945042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5039 % Double Excitation Contribution (+/-): 0.1480 % / 3.3481 % ||T1||/||T2|| : 5.2539 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 | | 0.974542 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.040393 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.115891 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052270 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.076679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196473 Printed all double excitations greater than 0.037396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6162 % Double Excitation Contribution (+/-): 14.7628 % / 83.6209 % ||T1||/||T2|| : 0.1282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.099106 | | 3 1 | 2 3 | 6 | | -0.031499 | | 7 5 | 1 2 | 16 | | 0.058777 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.604852 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.375423 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.652315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.025426 Printed all double excitations greater than 0.198377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7145 % Double Excitation Contribution (+/-): 38.6083 % / 51.6771 % ||T1||/||T2|| : 0.3280 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 | | 0.307835 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.539930 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.609377 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.443347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.062336 Printed all double excitations greater than 0.190037 ******************************************************************************* -------------------------- 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 0.5299180235 14.4198029368 2 0.6091486430 16.5757777668 3 0.6228415264 16.9483800762 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.668726332239046 @@ 4 2 -108.589495712680417 @@ 4 3 -108.575802829344155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4198 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 | 0.493784 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493783 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493783 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 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 : 16.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0823 % Double Excitation Contribution : 99.9177 % ||T1||/||T2|| : 0.0287 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 | | -0.019007 | | 2 3 | 2 1 | 7 | | 0.006790 | | 3 2 | 1 1 | 4 | | -0.019007 | | 3 2 | 2 1 | 5 | | 0.006790 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.525012 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.459057 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.525012 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.459057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.005737 Printed all double excitations greater than 0.199918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6150 % Double Excitation Contribution : 97.3850 % ||T1||/||T2|| : 0.1639 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 | | 0.107636 | | 2 3 | 2 1 | 7 | | -0.037182 | | 3 2 | 1 1 | 4 | | 0.107636 | | 3 2 | 2 1 | 5 | | -0.037182 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.403432 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.418497 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.448232 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.418496 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.448233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.032342 Printed all double excitations greater than 0.197368 ******************************************************************************* -------------------------- 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 0.4615777260 12.5601688436 2 0.5208335715 14.1726024248 3 0.6140759592 16.7098568607 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.737066629773679 @@ 4 2 -108.677810784176273 @@ 4 3 -108.584568396494362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1448 % Double Excitation Contribution (+/-): 0.0482 % / 99.8070 % ||T1||/||T2|| : 0.0381 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 | | 0.026020 | | 3 2 | 1 1 | 4 | | 0.026019 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.496637 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.486499 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.496637 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.486499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.007611 Printed all double excitations greater than 0.199855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5248 % Double Excitation Contribution (+/-): 0.1197 % / 99.3555 % ||T1||/||T2|| : 0.0726 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 | | 0.049112 | | 2 3 | 2 1 | 7 | | -0.014564 | | 3 2 | 1 1 | 4 | | -0.049112 | | 3 2 | 2 1 | 5 | | 0.014565 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.503224 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.476873 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.503225 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.014489 Printed all double excitations greater than 0.199474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4678 % Double Excitation Contribution (+/-): 0.7873 % / 98.7449 % ||T1||/||T2|| : 0.0686 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 | | 0.044946 | | 2 3 | 2 1 | 7 | | -0.017858 | | 3 2 | 1 1 | 4 | | -0.044945 | | 3 2 | 2 1 | 5 | | 0.017857 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.231230 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.919586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.013679 Printed all double excitations greater than 0.199532 ******************************************************************************* -------------------------- 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 0.2743576189 7.4656505789 2 0.4645020856 12.6397447178 3 0.7223396395 19.6558614604 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.924286736820562 @@ 5 2 -108.734142270118284 @@ 5 3 -108.476304716226934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3471 % Double Excitation Contribution : 3.6529 % ||T1||/||T2|| : 5.1357 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 | | -0.690465 | | 7 3 | 1 1 | 22 | | 0.690465 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.054180 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040290 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040290 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.054180 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.055110 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.052924 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055110 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.052924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6891 % Double Excitation Contribution : 3.3109 % ||T1||/||T2|| : 5.4040 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 | | -0.484673 | | 5 1 | 2 3 | 14 | | 0.204509 | | 6 2 | 1 1 | 19 | | 0.581996 | | 7 3 | 1 1 | 22 | | 0.581996 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.042540 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.042540 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.054422 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.054422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196661 Printed all double excitations greater than 0.036392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0069 % Double Excitation Contribution : 6.9931 % ||T1||/||T2|| : 3.6469 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 | | 0.845655 | | 6 2 | 1 1 | 19 | | 0.278223 | | 7 3 | 1 1 | 22 | | 0.278223 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.063162 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.092341 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.092341 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077223 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.066656 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077223 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.066656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.192880 Printed all double excitations greater than 0.052889 ******************************************************************************* -------------------------- 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 0.1461503535 3.9769534220 2 0.2052214657 5.5843601524 3 0.5582361980 15.1903796630 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.052494002206785 @@ 5 2 -108.993422889981815 @@ 5 3 -108.640408157747800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5034 % Double Excitation Contribution (+/-): 0.1411 % / 0.3555 % ||T1||/||T2|| : 14.1558 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 | | 0.697843 | | 7 3 | 1 1 | 22 | | 0.697843 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014664 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4447 % Double Excitation Contribution (+/-): 0.0786 % / 0.4768 % ||T1||/||T2|| : 13.3818 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 | | -0.699803 | | 7 3 | 1 1 | 22 | | 0.699803 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.016456 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.016456 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015338 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3020 % Double Excitation Contribution (+/-): 0.2169 % / 1.4810 % ||T1||/||T2|| : 7.6088 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 | | 0.963353 | | 5 1 | 2 3 | 14 | | -0.211337 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.043659 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.043659 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.044933 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.044933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026061 ******************************************************************************* -------------------------- 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 0.2597138609 7.0671736528 2 0.6267333302 17.0542814442 3 0.7398023023 20.1310446864 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.938930494854134 @@ 6 2 -108.571911025563367 @@ 6 3 -108.458842053456635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2375 % Double Excitation Contribution : 5.7625 % ||T1||/||T2|| : 4.0440 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 | | 0.964700 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061343 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.147180 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.087941 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194152 Printed all double excitations greater than 0.048010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1879 % Double Excitation Contribution : 5.8121 % ||T1||/||T2|| : 4.0256 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 | | 0.938508 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.137453 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.077691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.194101 Printed all double excitations greater than 0.048217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.1785 % Double Excitation Contribution : 54.8215 % ||T1||/||T2|| : 0.9078 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 | | -0.192834 | | 6 1 | 1 2 | 4 | | 0.621572 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.541035 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.186633 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.414244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.134430 Printed all double excitations greater than 0.148083 ******************************************************************************* -------------------------- 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 0.2122109646 5.7745540926 2 0.5730900614 15.5945738466 3 0.7159240777 19.4812851444 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.986433391077554 @@ 6 2 -108.625554294361791 @@ 6 3 -108.482720277990964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7794 % Double Excitation Contribution (+/-): 0.2119 % / 1.0087 % ||T1||/||T2|| : 8.9958 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 | | 0.986526 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033731 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052452 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9262 % Double Excitation Contribution (+/-): 0.1090 % / 0.9648 % ||T1||/||T2|| : 9.5984 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 | | 0.953942 | | 5 2 | 2 1 | 11 | | -0.211930 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.045971 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.021489 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.039350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6679 % Double Excitation Contribution (+/-): 8.1320 % / 55.2001 % ||T1||/||T2|| : 0.7609 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 | | 0.586919 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.422042 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.275589 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.571714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.121108 Printed all double excitations greater than 0.159163 ******************************************************************************* -------------------------- 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 0.2597138609 7.0671736528 2 0.6267333302 17.0542814442 3 0.7398023023 20.1310446864 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.938930494854134 @@ 7 2 -108.571911025563367 @@ 7 3 -108.458842053456635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2375 % Double Excitation Contribution : 5.7625 % ||T1||/||T2|| : 4.0440 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 | | 0.964700 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061343 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.147180 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.087941 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194152 Printed all double excitations greater than 0.048010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1879 % Double Excitation Contribution : 5.8121 % ||T1||/||T2|| : 4.0256 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 | | 0.938508 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.137453 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.077691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.194101 Printed all double excitations greater than 0.048217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.1785 % Double Excitation Contribution : 54.8215 % ||T1||/||T2|| : 0.9078 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 | | -0.192834 | | 7 1 | 1 2 | 4 | | 0.621572 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.541035 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.186633 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.414244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.134430 Printed all double excitations greater than 0.148083 ******************************************************************************* -------------------------- 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 0.2122109646 5.7745540926 2 0.5730900614 15.5945738466 3 0.7159240777 19.4812851444 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.986433391077554 @@ 7 2 -108.625554294361791 @@ 7 3 -108.482720277990964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7794 % Double Excitation Contribution (+/-): 0.2119 % / 1.0087 % ||T1||/||T2|| : 8.9958 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 | | 0.986526 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033731 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026093 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9262 % Double Excitation Contribution (+/-): 0.1090 % / 0.9648 % ||T1||/||T2|| : 9.5984 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 | | 0.953942 | | 5 3 | 2 1 | 12 | | -0.211930 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.045971 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.021489 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.039350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6679 % Double Excitation Contribution (+/-): 8.1320 % / 55.2001 % ||T1||/||T2|| : 0.7609 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 | | 0.586919 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.422042 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.275589 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.571714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.121108 Printed all double excitations greater than 0.159163 ******************************************************************************* -------------------------- 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 0.2546128784 6.9283688577 2 0.2743576632 7.4656517833 3 0.9501829495 25.8557933093 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.944031477371766 @@ 8 2 -108.924286692560671 @@ 8 3 -108.248461406198345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6882 % Double Excitation Contribution : 2.3118 % ||T1||/||T2|| : 6.5005 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 | | -0.694755 | | 7 2 | 1 1 | 4 | | 0.694756 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007164 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007164 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011952 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011952 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.007110 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007786 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.007110 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007785 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.015738 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008622 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.015738 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008622 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012064 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006384 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.029743 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015083 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.027586 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019385 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014084 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016728 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015703 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012064 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006384 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.027586 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019385 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.029744 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015083 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014084 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015703 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016728 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006176 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006176 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009247 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009247 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021927 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007092 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021927 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008494 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006990 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011289 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008421 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013012 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011289 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.007154 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013556 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006922 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006601 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013556 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023563 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008022 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006601 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023563 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006922 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006736 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008762 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007092 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021927 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021927 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008494 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006990 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008421 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013012 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011289 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011289 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006923 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.007154 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013556 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006601 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013556 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008022 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023563 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006922 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006601 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023563 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006736 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008762 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012064 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.018237 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.012626 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014084 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006136 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014148 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006384 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006695 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008907 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019420 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009049 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007375 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007487 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.016080 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016928 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020445 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006242 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006198 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006384 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.018238 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.012626 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.016079 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012064 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016928 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006694 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008907 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020445 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009049 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007375 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007487 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006198 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014084 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019420 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006136 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014148 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.006082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3469 % Double Excitation Contribution : 3.6531 % ||T1||/||T2|| : 5.1356 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 | | 0.690467 | | 7 2 | 1 1 | 4 | | 0.690463 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.055107 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.052943 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.055107 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.052943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0621 % Double Excitation Contribution : 99.9379 % ||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 | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.014215 | | 6 3 | 2 1 | 8 | | 0.010278 | | 7 2 | 1 1 | 4 | | 0.014215 | | 7 2 | 2 1 | 5 | | -0.010280 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.683337 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.683342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.004985 Printed all double excitations greater than 0.199938 ******************************************************************************* -------------------------- 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 0.2052217791 5.5843686794 2 0.2409919588 6.5577247811 3 0.7649921049 20.8164940836 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.993422576622578 @@ 8 2 -108.957652396970815 @@ 8 3 -108.433652250840979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4447 % Double Excitation Contribution (+/-): 0.0786 % / 0.4768 % ||T1||/||T2|| : 13.3819 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 | | 0.699802 | | 7 2 | 1 1 | 4 | | 0.699805 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015334 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0492 % Double Excitation Contribution (+/-): 0.0976 % / 0.8532 % ||T1||/||T2|| : 10.2068 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 | | 0.699479 | | 7 2 | 1 1 | 4 | | -0.699480 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.027628 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.026389 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.027628 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.026389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4193 % Double Excitation Contribution (+/-): 0.3337 % / 98.2470 % ||T1||/||T2|| : 0.1200 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 | | 0.053139 | | 8 1 | 1 3 | 3 | | -0.105866 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.690778 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.690783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.023827 Printed all double excitations greater than 0.198576 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 : -109.1986443557241984 Iter. 1: Coupled cluster CC3 energy : -109.2257457908089435 Iter. 2: Coupled cluster CC3 energy : -109.2203777353702350 Iter. 3: Coupled cluster CC3 energy : -109.2213732058798996 Iter. 4: Coupled cluster CC3 energy : -109.2215294928824534 Iter. 5: Coupled cluster CC3 energy : -109.2216001686985578 Iter. 6: Coupled cluster CC3 energy : -109.2216313012831250 Iter. 7: Coupled cluster CC3 energy : -109.2216400486957326 Iter. 8: Coupled cluster CC3 energy : -109.2216418714139650 Iter. 9: Coupled cluster CC3 energy : -109.2216418948518708 Iter. 10: Coupled cluster CC3 energy : -109.2216418883549096 CC3 energy converged to within 0.10D-07 is -109.221641888355 Final 2-norm of the CC vector function: 8.74785227D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8266142735 Total RSTAR energy: -109.1986443557 Total CC3 energy: -109.2216418884 +--------------------------------------------+ ! 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= 0.609149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3961502605 10.7797969426 2 0.4725925984 12.8598987691 3 0.5299045006 14.4194349603 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.825491627882400 @@ 1 2 -108.749049289981528 @@ 1 3 -108.691737387757428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4173 % Double Excitation Contribution : 99.5827 % ||T1||/||T2|| : 0.0647 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 | | -0.039752 | | 2 2 | 2 1 | 17 | | 0.014729 | | 3 3 | 1 1 | 18 | | -0.039752 | | 3 3 | 2 1 | 19 | | 0.014729 | | 5 5 | 1 2 | 26 | | 0.019210 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.382221 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.382221 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.785075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.012920 Printed all double excitations greater than 0.199582 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8599 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 | 0.284052 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568108 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284052 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284054 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568110 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1481 % Double Excitation Contribution : 99.8519 % ||T1||/||T2|| : 0.0385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | -0.026021 | | 2 2 | 1 1 | 16 | | 0.018068 | | 2 2 | 2 1 | 17 | | -0.008282 | | 3 3 | 1 1 | 18 | | -0.018068 | | 3 3 | 2 1 | 19 | | 0.008282 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.430477 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.430477 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.509077 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.509077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.007697 Printed all double excitations greater than 0.199852 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= 0.529905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398087 10.832509 2 0.474310 12.906622 3 0.533011 14.503974 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= 0.533011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398016 10.830577 2 0.474244 12.904840 3 0.532896 14.500841 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= 0.532896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398019 10.830648 2 0.474247 12.904906 3 0.532900 14.500954 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.688741617630242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4216 % Double Excitation Contribution : 99.5784 % ||T1||/||T2|| : 0.0651 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 | | -0.039917 | | 2 2 | 2 1 | 17 | | 0.014777 | | 3 3 | 1 1 | 18 | | -0.039917 | | 3 3 | 2 1 | 19 | | 0.014777 | | 5 5 | 1 2 | 26 | | 0.019572 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.382279 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.382279 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.784968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.012986 Printed all double excitations greater than 0.199578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9049 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 | 0.284050 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568099 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284050 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284051 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568097 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1429 % Double Excitation Contribution : 99.8571 % ||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 | | +=============================================================================+ | 1 1 | 3 3 | 13 | | -0.025315 | | 2 2 | 1 1 | 16 | | 0.017932 | | 2 2 | 2 1 | 17 | | -0.008113 | | 3 3 | 1 1 | 18 | | -0.017932 | | 3 3 | 2 1 | 19 | | 0.008113 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.417002 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.417002 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.520956 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.520956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.007559 Printed all double excitations greater than 0.199857 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= 0.474247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399394 10.868066 2 0.475467 12.938119 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= 0.475467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399367 10.867331 2 0.475442 12.937442 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.746199611504693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4247 % Double Excitation Contribution : 99.5753 % ||T1||/||T2|| : 0.0653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.040040 | | 2 2 | 2 1 | 17 | | 0.014810 | | 3 3 | 1 1 | 18 | | -0.040040 | | 3 3 | 2 1 | 19 | | 0.014810 | | 5 5 | 1 2 | 26 | | 0.019828 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.382309 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.382309 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.784895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.013034 Printed all double excitations greater than 0.199575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9374 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 | 0.284046 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.568093 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284046 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284047 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.568092 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 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= 0.399367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401081 10.913962 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401044 10.912975 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.820597412289985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4285 % Double Excitation Contribution : 99.5715 % ||T1||/||T2|| : 0.0656 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 | | -0.040190 | | 2 2 | 2 1 | 17 | | 0.014852 | | 3 3 | 1 1 | 18 | | -0.040190 | | 3 3 | 2 1 | 19 | | 0.014852 | | 5 5 | 1 2 | 26 | | 0.020144 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.382357 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.382357 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.784796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.013092 Printed all double excitations greater than 0.199571 -------------------------- 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= 0.875811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5730363037 15.5931110265 2 0.7256707825 19.7465064714 3 0.8042345687 21.8843358447 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.648605584644216 @@ 1 2 -108.495971105896217 @@ 1 3 -108.417407319622257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6553 % Double Excitation Contribution (+/-): 88.7817 % / 8.5629 % ||T1||/||T2|| : 0.1652 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 | | 0.086388 | | 2 2 | 2 1 | 17 | | -0.040299 | | 3 3 | 1 1 | 18 | | 0.086388 | | 3 3 | 2 1 | 19 | | -0.040299 | | 5 5 | 1 2 | 26 | | 0.087941 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.905911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.032590 Printed all double excitations greater than 0.197327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3071 % Double Excitation Contribution (+/-): 0.6365 % / 21.0564 % ||T1||/||T2|| : 1.8999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.863402 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.106530 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.106530 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | 0.287413 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | 0.287413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.176983 Printed all double excitations greater than 0.093151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.8263 % Double Excitation Contribution (+/-): 0.8710 % / 40.3027 % ||T1||/||T2|| : 1.1953 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 | | -0.735533 | | 5 5 | 2 2 | 27 | | 0.164368 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.177900 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.177900 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.386652 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.386652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.153397 Printed all double excitations greater than 0.128334 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= 0.804235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393887 10.718214 2 0.575864 15.670059 3 0.726845 19.778461 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= 0.726845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395964 10.774738 2 0.578745 15.748440 3 0.581008 15.810020 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= 0.581008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399599 10.873649 2 0.583734 15.884197 3 0.585656 15.936510 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= 0.585656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399488 10.870629 2 0.583583 15.880097 3 0.585515 15.932667 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= 0.585515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399492 10.870721 2 0.583587 15.880212 3 0.585519 15.932772 Converged root to diff. -0.000004 for root 3 in 6 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.636123280798046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1256 % Double Excitation Contribution (+/-): 0.0474 % / 99.8270 % ||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 2 | 1 1 | 16 | | 0.024246 | | 3 3 | 1 1 | 18 | | -0.024246 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007088 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0522 % Double Excitation Contribution (+/-): 88.4504 % / 8.4974 % ||T1||/||T2|| : 0.1774 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 | | 0.096209 | | 2 2 | 2 1 | 17 | | -0.041534 | | 3 3 | 1 1 | 18 | | 0.096209 | | 3 3 | 2 1 | 19 | | -0.041535 | | 5 5 | 1 2 | 26 | | 0.088769 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.904358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.034941 Printed all double excitations greater than 0.196924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7877 % Double Excitation Contribution (+/-): 6.3248 % / 89.8876 % ||T1||/||T2|| : 0.1984 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 | | -0.127309 | | 2 2 | 2 1 | 17 | | 0.051923 | | 3 3 | 1 1 | 18 | | 0.127308 | | 3 3 | 2 1 | 19 | | -0.051923 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.917254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.038924 Printed all double excitations greater than 0.196176 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= 0.583587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399538 10.871973 2 0.583649 15.881906 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.637992546116948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1256 % Double Excitation Contribution (+/-): 0.0474 % / 99.8270 % ||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 2 | 1 1 | 16 | | 0.024246 | | 3 3 | 1 1 | 18 | | -0.024246 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007088 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0529 % Double Excitation Contribution (+/-): 88.4494 % / 8.4977 % ||T1||/||T2|| : 0.1775 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 | | 0.096226 | | 2 2 | 2 1 | 17 | | -0.041549 | | 3 3 | 1 1 | 18 | | 0.096226 | | 3 3 | 2 1 | 19 | | -0.041549 | | 5 5 | 1 2 | 26 | | 0.088756 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.904350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.034945 Printed all double excitations greater than 0.196923 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403679 10.984668 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403591 10.982262 Converged root to diff. 0.000088 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.818051171006474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1269 % Double Excitation Contribution (+/-): 0.0473 % / 99.8258 % ||T1||/||T2|| : 0.0356 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 | | 0.024375 | | 3 3 | 1 1 | 18 | | -0.024375 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.983477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007124 Printed all double excitations greater than 0.199873 ******************************************************************************* -------------------------- 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= 0.649979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4086838752 11.1208539497 2 0.5365016424 14.5989523214 3 0.5671857988 15.4339106902 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.812958013109679 @@ 2 2 -108.685140245925126 @@ 2 3 -108.654456089530569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1832 % Double Excitation Contribution : 63.8168 % ||T1||/||T2|| : 0.7530 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 | | 0.594646 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.600304 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.219457 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.430607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.120305 Printed all double excitations greater than 0.159771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9921 % Double Excitation Contribution : 61.0079 % ||T1||/||T2|| : 0.7995 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 | | 0.619425 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.526651 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.523653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.124887 Printed all double excitations greater than 0.156215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5046 % Double Excitation Contribution : 81.4954 % ||T1||/||T2|| : 0.4765 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 | | -0.425304 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.447699 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.284316 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.697716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.086034 Printed all double excitations greater than 0.180550 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= 0.567186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410709 11.175970 2 0.538671 14.657970 3 0.569814 15.505435 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= 0.569814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410647 11.174275 2 0.538607 14.656231 3 0.569735 15.503268 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.651907245780166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1152 % Double Excitation Contribution : 62.8848 % ||T1||/||T2|| : 0.7683 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 | | 0.602348 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.596199 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.218284 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.426108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.121845 Printed all double excitations greater than 0.158600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5062 % Double Excitation Contribution : 60.4938 % ||T1||/||T2|| : 0.8081 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 | | 0.623576 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.514703 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.529747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.125708 Printed all double excitations greater than 0.155556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5867 % Double Excitation Contribution : 82.4133 % ||T1||/||T2|| : 0.4619 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 | | -0.414463 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.452931 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.279406 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.703582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.083873 Printed all double excitations greater than 0.181564 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= 0.538607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411371 11.193978 2 0.539391 14.677574 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= 0.539391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411351 11.193428 2 0.539378 14.677216 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.682264115911096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.4542 % Double Excitation Contribution : 62.5458 % ||T1||/||T2|| : 0.7738 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 | | 0.605125 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.594680 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.217862 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.424479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.122400 Printed all double excitations greater than 0.158172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6761 % Double Excitation Contribution : 60.3239 % ||T1||/||T2|| : 0.8110 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 | | 0.624943 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.510313 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.531904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.125978 Printed all double excitations greater than 0.155337 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414111 11.268533 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414057 11.267051 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.807585374274609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7769 % Double Excitation Contribution : 61.2231 % ||T1||/||T2|| : 0.7958 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 | | 0.615842 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.588772 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.216264 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.417931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.124542 Printed all double excitations greater than 0.156490 ******************************************************************************* -------------------------- 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= 0.571045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3779260934 10.2838921312 2 0.4228430262 11.5061440456 3 0.4786267170 13.0240954895 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.843715794928855 @@ 2 2 -108.798798862183745 @@ 2 3 -108.743015171351885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2491 % Double Excitation Contribution (+/-): 0.1251 % / 8.6258 % ||T1||/||T2|| : 3.2291 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 | | 0.947661 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.192392 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.184263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191049 Printed all double excitations greater than 0.059164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8790 % Double Excitation Contribution (+/-): 19.3332 % / 76.7878 % ||T1||/||T2|| : 0.2009 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 | | -0.082017 | | 6 5 | 1 2 | 16 | | -0.171271 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.612670 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.431191 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.574348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.039391 Printed all double excitations greater than 0.196083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3955 % Double Excitation Contribution (+/-): 29.2977 % / 37.3068 % ||T1||/||T2|| : 0.7081 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 | | 0.572786 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.533070 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.401501 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.432509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.115578 Printed all double excitations greater than 0.163223 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= 0.478627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378761 10.306625 2 0.426044 11.593242 3 0.481962 13.114850 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= 0.481962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378747 10.306219 2 0.425931 11.590184 3 0.481848 13.111741 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= 0.481848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378747 10.306230 2 0.425935 11.590286 3 0.481852 13.111847 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.739790352413394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6595 % Double Excitation Contribution (+/-): 0.1255 % / 8.2150 % ||T1||/||T2|| : 3.3151 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 | | 0.949797 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.188236 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.177476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191478 Printed all double excitations greater than 0.057760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6530 % Double Excitation Contribution (+/-): 18.9637 % / 77.3832 % ||T1||/||T2|| : 0.1947 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 | | -0.082740 | | 6 5 | 1 2 | 16 | | -0.164283 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.612588 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.426989 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.581307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.038226 Printed all double excitations greater than 0.196313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6894 % Double Excitation Contribution (+/-): 29.9915 % / 38.3191 % ||T1||/||T2|| : 0.6811 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 | | 0.557957 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.539286 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.411802 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.435136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.112587 Printed all double excitations greater than 0.165300 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= 0.425935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379200 10.318563 2 0.427767 11.640144 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= 0.427767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379200 10.318556 2 0.427710 11.638585 Converged root to diff. 0.000057 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.793931734323394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8846 % Double Excitation Contribution (+/-): 0.1259 % / 7.9894 % ||T1||/||T2|| : 3.3649 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 | | 0.950968 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.185890 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.173653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191713 Printed all double excitations greater than 0.056975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5399 % Double Excitation Contribution (+/-): 18.7560 % / 77.7042 % ||T1||/||T2|| : 0.1916 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 | | -0.083174 | | 6 5 | 1 2 | 16 | | -0.160625 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.612544 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.424605 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.585027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.037629 Printed all double excitations greater than 0.196428 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379572 10.328669 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379572 10.328671 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.842070210236301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0610 % Double Excitation Contribution (+/-): 0.1262 % / 7.8128 % ||T1||/||T2|| : 3.4053 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 | | 0.951882 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.184038 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.170599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191897 Printed all double excitations greater than 0.056352 ******************************************************************************* -------------------------- 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= 0.649979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4086838882 11.1208543018 2 0.5365016658 14.5989529584 3 0.5671855723 15.4339045252 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.812958000168919 @@ 3 2 -108.685140222515642 @@ 3 3 -108.654456316090901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1832 % Double Excitation Contribution : 63.8168 % ||T1||/||T2|| : 0.7530 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 | | 0.594646 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.219456 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.600305 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.430606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.120305 Printed all double excitations greater than 0.159771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9921 % Double Excitation Contribution : 61.0079 % ||T1||/||T2|| : 0.7995 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 | | 0.619425 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.523656 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.526649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.124887 Printed all double excitations greater than 0.156215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5040 % Double Excitation Contribution : 81.4960 % ||T1||/||T2|| : 0.4765 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 | | -0.425297 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.284347 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.447726 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.697693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.086033 Printed all double excitations greater than 0.180550 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= 0.567186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410709 11.175971 2 0.510448 13.889983 3 0.538671 14.657983 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= 0.538671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411370 11.193937 2 0.511405 13.916050 3 0.539389 14.677520 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= 0.539389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411352 11.193447 2 0.511381 13.915398 3 0.539374 14.677112 Converged root to diff. 0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.682267923131761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.4540 % Double Excitation Contribution : 62.5460 % ||T1||/||T2|| : 0.7738 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 | | 0.605124 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217865 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.594685 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.424473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.122399 Printed all double excitations greater than 0.158172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0373 % Double Excitation Contribution : 99.9627 % ||T1||/||T2|| : 0.0193 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 | | 0.013649 | | 4 2 | 1 1 | 7 | | -0.013650 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493187 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493186 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493185 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.003861 Printed all double excitations greater than 0.199963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6746 % Double Excitation Contribution : 60.3254 % ||T1||/||T2|| : 0.8110 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 | | 0.624932 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.531898 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.510333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.125976 Printed all double excitations greater than 0.155339 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= 0.511381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411984 11.210665 2 0.512303 13.940485 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= 0.512303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411963 11.210095 2 0.512273 13.939670 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.709368412219547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7562 % Double Excitation Contribution : 62.2438 % ||T1||/||T2|| : 0.7788 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 | | 0.607587 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217502 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.593335 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.422993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.122892 Printed all double excitations greater than 0.157790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0373 % Double Excitation Contribution : 99.9627 % ||T1||/||T2|| : 0.0193 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 | | 0.013665 | | 4 2 | 1 1 | 7 | | -0.013665 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493171 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493171 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493170 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.003865 Printed all double excitations greater than 0.199963 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414098 11.268183 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414054 11.266987 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.807587716929234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7825 % Double Excitation Contribution : 61.2175 % ||T1||/||T2|| : 0.7959 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 | | 0.615886 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.216242 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.588745 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.417927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.124551 Printed all double excitations greater than 0.156483 ******************************************************************************* -------------------------- 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= 0.571044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3779261004 10.2838923199 2 0.4228430220 11.5061439309 3 0.4786267212 13.0240956026 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.843715787995322 @@ 3 2 -108.798798866402024 @@ 3 3 -108.743015167197996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2491 % Double Excitation Contribution (+/-): 0.1251 % / 8.6258 % ||T1||/||T2|| : 3.2291 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 | | 0.947661 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.192400 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.184255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191049 Printed all double excitations greater than 0.059164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8790 % Double Excitation Contribution (+/-): 19.3332 % / 76.7878 % ||T1||/||T2|| : 0.2009 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 | | 0.082016 | | 7 5 | 1 2 | 16 | | 0.171272 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.612624 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.431191 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.574395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.039391 Printed all double excitations greater than 0.196083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.3955 % Double Excitation Contribution (+/-): 29.2978 % / 37.3068 % ||T1||/||T2|| : 0.7081 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 | | 0.572786 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.401731 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.533070 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.432278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.115578 Printed all double excitations greater than 0.163223 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= 0.478627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378762 10.306625 2 0.426044 11.593242 3 0.481962 13.114850 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= 0.481962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378747 10.306219 2 0.425931 11.590184 3 0.481848 13.111740 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= 0.481848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.378747 10.306231 2 0.425935 11.590286 3 0.481852 13.111847 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.739790370510747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6595 % Double Excitation Contribution (+/-): 0.1255 % / 8.2150 % ||T1||/||T2|| : 3.3151 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 | | 0.949797 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.188238 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.177474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191478 Printed all double excitations greater than 0.057760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6530 % Double Excitation Contribution (+/-): 18.9638 % / 77.3832 % ||T1||/||T2|| : 0.1947 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 | | 0.082740 | | 7 5 | 1 2 | 16 | | 0.164282 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.612564 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.426989 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.581331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.038226 Printed all double excitations greater than 0.196313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6894 % Double Excitation Contribution (+/-): 29.9915 % / 38.3192 % ||T1||/||T2|| : 0.6811 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 | | 0.557956 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.412058 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.539286 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.434880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.112587 Printed all double excitations greater than 0.165301 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= 0.425935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379200 10.318563 2 0.427767 11.640144 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= 0.427767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379200 10.318556 2 0.427710 11.638585 Converged root to diff. 0.000057 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.793931733825559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8846 % Double Excitation Contribution (+/-): 0.1259 % / 7.9894 % ||T1||/||T2|| : 3.3649 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 | | 0.950968 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.185889 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.173654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191713 Printed all double excitations greater than 0.056975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5399 % Double Excitation Contribution (+/-): 18.7560 % / 77.7042 % ||T1||/||T2|| : 0.1916 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 | | 0.083174 | | 7 5 | 1 2 | 16 | | 0.160625 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.612539 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.424605 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.585032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.037629 Printed all double excitations greater than 0.196428 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379572 10.328670 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379572 10.328671 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.842070204538445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0610 % Double Excitation Contribution (+/-): 0.1262 % / 7.8128 % ||T1||/||T2|| : 3.4053 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 | | 0.951882 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.184038 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.170599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.191897 Printed all double excitations greater than 0.056352 ******************************************************************************* -------------------------- 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= 0.622842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4722875006 12.8515966359 2 0.5293430345 14.4041566896 3 0.5477866487 14.9060329617 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.749354387771817 @@ 4 2 -108.692298853894982 @@ 4 3 -108.673855239698213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8516 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 | 0.493859 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493859 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493859 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0763 % Double Excitation Contribution : 99.9237 % ||T1||/||T2|| : 0.0276 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 | | 0.012935 | | 2 3 | 2 1 | 7 | | -0.005943 | | 3 2 | 1 1 | 4 | | 0.012935 | | 3 2 | 2 1 | 5 | | -0.005943 | | 4 1 | 1 3 | 3 | | 0.018706 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.619460 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.239711 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.485969 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.239711 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.485969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.005523 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2373 % Double Excitation Contribution : 99.7627 % ||T1||/||T2|| : 0.0488 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 | | -0.029192 | | 2 3 | 2 1 | 7 | | 0.011953 | | 3 2 | 1 1 | 4 | | -0.029192 | | 3 2 | 2 1 | 5 | | 0.011953 | | 4 1 | 1 3 | 3 | | -0.017221 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.566290 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.496233 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.245671 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.496233 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.245671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.009743 Printed all double excitations greater than 0.199763 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= 0.547787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473930 12.896278 2 0.532331 14.485468 3 0.549857 14.962359 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= 0.549857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473885 12.895070 2 0.532252 14.483305 3 0.549800 14.960831 Converged root to diff. 0.000056 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.671841458403676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8951 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 | 0.493853 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493853 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493853 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0740 % Double Excitation Contribution : 99.9260 % ||T1||/||T2|| : 0.0272 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 | | 0.012889 | | 2 3 | 2 1 | 7 | | -0.005845 | | 3 2 | 1 1 | 4 | | 0.012889 | | 3 2 | 2 1 | 5 | | -0.005845 | | 4 1 | 1 3 | 3 | | 0.018247 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.601584 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.248697 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.492722 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.248697 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.005442 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2582 % Double Excitation Contribution : 99.7418 % ||T1||/||T2|| : 0.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.030624 | | 2 3 | 2 1 | 7 | | 0.012467 | | 3 2 | 1 1 | 4 | | -0.030624 | | 3 2 | 2 1 | 5 | | 0.012467 | | 4 1 | 1 3 | 3 | | -0.017582 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.575376 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.497234 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.232474 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.497234 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.232474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.010163 Printed all double excitations greater than 0.199742 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= 0.532252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474260 12.905268 2 0.532922 14.501555 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= 0.532922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474246 12.904881 2 0.532897 14.500878 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.688744409884166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9049 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 | 0.493852 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493852 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493852 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0737 % Double Excitation Contribution : 99.9263 % ||T1||/||T2|| : 0.0272 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 | | 0.012910 | | 2 3 | 2 1 | 7 | | -0.005839 | | 3 2 | 1 1 | 4 | | 0.012910 | | 3 2 | 2 1 | 5 | | -0.005839 | | 4 1 | 1 3 | 3 | | 0.018140 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.597426 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.250436 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494389 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.250436 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.494389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.005430 Printed all double excitations greater than 0.199926 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475467 12.938123 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475442 12.937441 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.746199666889680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9374 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 | 0.493848 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.493848 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.493848 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.493848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 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= 0.614076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3988050327 10.8520369691 2 0.4506587509 12.2630484176 3 0.5177073785 14.0875343853 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.822836855675462 @@ 4 2 -108.770983137480371 @@ 4 3 -108.703934509832933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1254 % Double Excitation Contribution (+/-): 0.0474 % / 99.8272 % ||T1||/||T2|| : 0.0354 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 | | 0.024231 | | 3 2 | 1 1 | 4 | | 0.024231 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493529 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489996 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493529 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007084 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3490 % Double Excitation Contribution (+/-): 0.1445 % / 99.5064 % ||T1||/||T2|| : 0.0592 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 | | 0.040124 | | 3 2 | 1 1 | 4 | | -0.040124 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.475425 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.494317 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.475425 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.011816 Printed all double excitations greater than 0.199651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1610 % Double Excitation Contribution (+/-): 0.4895 % / 99.3495 % ||T1||/||T2|| : 0.0402 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 | | 0.025597 | | 2 3 | 2 1 | 7 | | -0.012233 | | 3 2 | 1 1 | 4 | | -0.025597 | | 3 2 | 2 1 | 5 | | 0.012233 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.217459 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.928647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.008024 Printed all double excitations greater than 0.199839 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= 0.517707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401074 10.913777 2 0.453530 12.341175 3 0.521515 14.191158 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= 0.521515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400987 10.911402 2 0.453421 12.338206 3 0.521371 14.187216 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= 0.521371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400990 10.911492 2 0.453425 12.338318 3 0.521376 14.187366 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.700265758069420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1258 % Double Excitation Contribution (+/-): 0.0473 % / 99.8269 % ||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 | | 0.024270 | | 3 2 | 1 1 | 4 | | 0.024270 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493572 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489933 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493572 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007094 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3559 % Double Excitation Contribution (+/-): 0.1425 % / 99.5017 % ||T1||/||T2|| : 0.0598 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 | | 0.040501 | | 3 2 | 1 1 | 4 | | -0.040501 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.477379 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.493709 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.477379 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.011931 Printed all double excitations greater than 0.199644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1636 % Double Excitation Contribution (+/-): 0.5005 % / 99.3359 % ||T1||/||T2|| : 0.0405 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 | | 0.025838 | | 2 3 | 2 1 | 7 | | -0.012255 | | 3 2 | 1 1 | 4 | | -0.025838 | | 3 2 | 2 1 | 5 | | 0.012255 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.218926 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.929695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.008088 Printed all double excitations greater than 0.199836 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= 0.453425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402514 10.952961 2 0.455322 12.389935 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= 0.455322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402472 10.951824 2 0.455271 12.388545 Converged root to diff. 0.000051 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.766371215679939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1263 % Double Excitation Contribution (+/-): 0.0473 % / 99.8264 % ||T1||/||T2|| : 0.0356 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 | | 0.024315 | | 3 2 | 1 1 | 4 | | 0.024315 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493632 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489858 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493632 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007107 Printed all double excitations greater than 0.199874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3605 % Double Excitation Contribution (+/-): 0.1412 % / 99.4983 % ||T1||/||T2|| : 0.0602 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 | | 0.040756 | | 3 2 | 1 1 | 4 | | -0.040756 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.478631 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.493266 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.478631 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.012009 Printed all double excitations greater than 0.199639 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403616 10.982959 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.403616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.403592 10.982294 Converged root to diff. 0.000024 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.818049989950723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1266 % Double Excitation Contribution (+/-): 0.0473 % / 99.8260 % ||T1||/||T2|| : 0.0356 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 | | 0.024353 | | 3 2 | 1 1 | 4 | | 0.024353 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493690 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489789 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493690 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.007118 Printed all double excitations greater than 0.199873 ******************************************************************************* -------------------------- 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= 0.722340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550870477 6.9412716615 2 0.3987055762 10.8493306193 3 0.6902867663 18.7836584126 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.966554840672046 @@ 5 2 -108.822936312202174 @@ 5 3 -108.531355122064284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3031 % Double Excitation Contribution : 3.6969 % ||T1||/||T2|| : 5.1039 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 | | -0.691326 | | 7 3 | 1 1 | 22 | | 0.691326 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040585 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040585 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062008 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.064429 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.062008 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.196268 Printed all double excitations greater than 0.038455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8994 % Double Excitation Contribution : 3.1006 % ||T1||/||T2|| : 5.5904 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 | | -0.345373 | | 6 2 | 1 1 | 19 | | 0.634093 | | 7 3 | 1 1 | 22 | | 0.634093 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.039563 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.039563 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061135 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.035217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7836 % Double Excitation Contribution : 9.2164 % ||T1||/||T2|| : 3.1385 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 | | 0.885930 | | 6 2 | 1 1 | 19 | | 0.205909 | | 7 3 | 1 1 | 22 | | 0.205909 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069112 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.061685 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.106459 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.106459 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.101881 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.077837 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.101881 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.077837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190561 Printed all double excitations greater than 0.060717 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= 0.690287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255741 6.959067 2 0.400682 10.903125 3 0.690824 18.798268 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= 0.690824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255731 6.958786 2 0.400652 10.902307 3 0.690815 18.798043 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.530826510778581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3049 % Double Excitation Contribution : 3.6951 % ||T1||/||T2|| : 5.1052 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 | | -0.691319 | | 7 3 | 1 1 | 22 | | 0.691319 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040578 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040578 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.061910 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.064230 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061910 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196270 Printed all double excitations greater than 0.038445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8907 % Double Excitation Contribution : 3.1093 % ||T1||/||T2|| : 5.5823 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 | | -0.348515 | | 6 2 | 1 1 | 19 | | 0.633118 | | 7 3 | 1 1 | 22 | | 0.633118 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.039685 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.039685 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061094 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.196866 Printed all double excitations greater than 0.035266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8270 % Double Excitation Contribution : 9.1730 % ||T1||/||T2|| : 3.1467 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 | | 0.885344 | | 6 2 | 1 1 | 19 | | 0.207360 | | 7 3 | 1 1 | 22 | | 0.207360 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069070 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.061549 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.106246 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.106246 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.101274 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.077712 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.101274 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.077712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190606 Printed all double excitations greater than 0.060574 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= 0.400652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260629 7.092082 2 0.414466 11.278205 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= 0.414466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260432 7.086704 2 0.413939 11.263847 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= 0.413939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260439 7.086905 2 0.413958 11.264357 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.807684354894434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3222 % Double Excitation Contribution : 3.6778 % ||T1||/||T2|| : 5.1176 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 | | -0.691282 | | 7 3 | 1 1 | 22 | | 0.691282 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.039468 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040530 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040530 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.039468 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.061229 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.062627 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061229 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.062627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8325 % Double Excitation Contribution : 3.1675 % ||T1||/||T2|| : 5.5290 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 | | -0.370912 | | 6 2 | 1 1 | 19 | | 0.625945 | | 7 3 | 1 1 | 22 | | 0.625945 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.040550 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.040550 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.060667 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.060667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196807 Printed all double excitations greater than 0.035595 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262500 7.142997 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262475 7.142321 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.959166413816149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3304 % Double Excitation Contribution : 3.6696 % ||T1||/||T2|| : 5.1236 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 | | -0.691269 | | 7 3 | 1 1 | 22 | | 0.691269 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.040244 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040495 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040495 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.040244 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.060901 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.061937 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.060901 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196296 Printed all double excitations greater than 0.038312 ******************************************************************************* -------------------------- 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= 0.558236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1453099721 3.9540854800 2 0.1972055325 5.3662355121 3 0.5515315268 15.0079362806 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.076331916268671 @@ 5 2 -109.024436355893613 @@ 5 3 -108.670110361519406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4731 % Double Excitation Contribution (+/-): 0.1338 % / 0.3931 % ||T1||/||T2|| : 13.7406 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 | | 0.698724 | | 7 3 | 1 1 | 22 | | 0.698724 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016569 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4472 % Double Excitation Contribution (+/-): 0.0854 % / 0.4675 % ||T1||/||T2|| : 13.4120 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 | | -0.700690 | | 7 3 | 1 1 | 22 | | 0.700690 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015034 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015034 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016948 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5107 % Double Excitation Contribution (+/-): 0.2435 % / 2.2457 % ||T1||/||T2|| : 6.2588 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 | | 0.960956 | | 5 1 | 2 3 | 14 | | -0.203386 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.048940 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.048940 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.068624 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.068624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031555 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= 0.551532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145345 3.955050 2 0.197284 5.368371 3 0.551546 15.008328 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.670095975133648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4731 % Double Excitation Contribution (+/-): 0.1338 % / 0.3931 % ||T1||/||T2|| : 13.7406 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 | | 0.698724 | | 7 3 | 1 1 | 22 | | 0.698724 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016569 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4472 % Double Excitation Contribution (+/-): 0.0854 % / 0.4675 % ||T1||/||T2|| : 13.4120 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 | | -0.700690 | | 7 3 | 1 1 | 22 | | 0.700690 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015034 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015034 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016948 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5107 % Double Excitation Contribution (+/-): 0.2435 % / 2.2457 % ||T1||/||T2|| : 6.2588 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 | | 0.960957 | | 5 1 | 2 3 | 14 | | -0.203386 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.048940 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.048940 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.068624 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.068624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197495 Printed all double excitations greater than 0.031555 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= 0.197284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147066 4.001868 2 0.200813 5.464404 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= 0.200813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147053 4.001505 2 0.200785 5.463633 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.020857074673032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4768 % Double Excitation Contribution (+/-): 0.1333 % / 0.3899 % ||T1||/||T2|| : 13.7888 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 | | 0.698620 | | 7 3 | 1 1 | 22 | | 0.698620 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016368 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4471 % Double Excitation Contribution (+/-): 0.0843 % / 0.4686 % ||T1||/||T2|| : 13.4113 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 | | -0.700591 | | 7 3 | 1 1 | 22 | | 0.700591 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014954 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014954 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016796 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014872 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147273 4.007490 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147272 4.007469 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 -109.074370120239678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4773 % Double Excitation Contribution (+/-): 0.1332 % / 0.3895 % ||T1||/||T2|| : 13.7957 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 | | 0.698610 | | 7 3 | 1 1 | 22 | | 0.698610 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016347 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014459 ******************************************************************************* -------------------------- 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= 0.739802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2516615111 6.8480580694 2 0.6067237435 16.5097928941 3 0.6734965192 18.3267725492 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.969980377255666 @@ 6 2 -108.614918144838470 @@ 6 3 -108.548145369112135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0197 % Double Excitation Contribution : 6.9803 % ||T1||/||T2|| : 3.6505 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 | | 0.958959 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.071218 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164749 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.099692 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192893 Printed all double excitations greater than 0.052841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3053 % Double Excitation Contribution : 11.6947 % ||T1||/||T2|| : 2.7479 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 | | 0.899637 | | 6 1 | 1 2 | 4 | | 0.197230 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.246259 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.090132 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.108155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.187942 Printed all double excitations greater than 0.068395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1230 % Double Excitation Contribution : 64.8770 % ||T1||/||T2|| : 0.7358 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 | | -0.314503 | | 6 1 | 1 2 | 4 | | 0.474943 | | 6 1 | 1 3 | 7 | | -0.120116 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.576139 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.210506 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.472273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.118529 Printed all double excitations greater than 0.161092 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= 0.673497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252216 6.863146 2 0.607810 16.539355 3 0.675864 18.391205 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= 0.675864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252197 6.862642 2 0.607774 16.538360 3 0.675784 18.389016 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.545857958379273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0529 % Double Excitation Contribution : 6.9471 % ||T1||/||T2|| : 3.6598 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 | | 0.959128 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.070920 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164338 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.099418 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192928 Printed all double excitations greater than 0.052715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6483 % Double Excitation Contribution : 11.3517 % ||T1||/||T2|| : 2.7945 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 | | 0.901976 | | 6 1 | 1 2 | 4 | | 0.194807 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.241174 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.090226 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.105041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.188306 Printed all double excitations greater than 0.067385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1692 % Double Excitation Contribution : 64.8308 % ||T1||/||T2|| : 0.7365 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 | | -0.307906 | | 6 1 | 1 2 | 4 | | 0.479584 | | 6 1 | 1 3 | 7 | | -0.120893 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.576181 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.209576 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.472121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.118607 Printed all double excitations greater than 0.161035 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= 0.607774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252732 6.877185 2 0.608803 16.566364 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= 0.608803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252724 6.876982 2 0.608788 16.565955 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.612854218138310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0859 % Double Excitation Contribution : 6.9141 % ||T1||/||T2|| : 3.6692 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 | | 0.959296 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.070636 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.163926 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.099134 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192962 Printed all double excitations greater than 0.052589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9689 % Double Excitation Contribution : 11.0311 % ||T1||/||T2|| : 2.8399 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 | | 0.904176 | | 6 1 | 1 2 | 4 | | 0.192468 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.236317 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.090270 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.102031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.188647 Printed all double excitations greater than 0.066426 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255073 6.940876 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255060 6.940535 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.966581895634548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2355 % Double Excitation Contribution : 6.7645 % ||T1||/||T2|| : 3.7126 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 | | 0.960052 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.069393 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.162031 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.097791 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.193117 Printed all double excitations greater than 0.052017 ******************************************************************************* -------------------------- 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= 0.715924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2052417195 5.5849112855 2 0.5589247717 15.2091167063 3 0.6285385148 17.1034030158 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.016400168846047 @@ 6 2 -108.662717116686281 @@ 6 3 -108.593103373599035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5907 % Double Excitation Contribution (+/-): 0.2503 % / 1.1590 % ||T1||/||T2|| : 8.3640 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 | | 0.986423 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033220 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059510 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028819 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2662 % Double Excitation Contribution (+/-): 0.1380 % / 1.5958 % ||T1||/||T2|| : 7.5283 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 | | 0.955388 | | 5 2 | 2 1 | 11 | | -0.198665 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.077625 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.054367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3019 % Double Excitation Contribution (+/-): 15.0970 % / 70.6012 % ||T1||/||T2|| : 0.4085 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 | | -0.088860 | | 5 2 | 1 1 | 10 | | -0.119527 | | 6 1 | 1 2 | 4 | | 0.334542 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.531880 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.378301 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.611545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.075636 Printed all double excitations greater than 0.185147 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= 0.628539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205978 5.604951 2 0.560025 15.239062 3 0.632048 17.198901 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= 0.632048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205955 5.604317 2 0.559988 15.238057 3 0.631915 17.195292 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= 0.631915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205956 5.604341 2 0.559990 15.238095 3 0.631920 17.195424 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.589721679167951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5967 % Double Excitation Contribution (+/-): 0.2489 % / 1.1544 % ||T1||/||T2|| : 8.3821 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 | | 0.986427 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033313 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059340 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028734 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3146 % Double Excitation Contribution (+/-): 0.1356 % / 1.5499 % ||T1||/||T2|| : 7.6376 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 | | 0.955439 | | 5 2 | 2 1 | 11 | | -0.199121 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.075563 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.025986 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.053688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5667 % Double Excitation Contribution (+/-): 14.8546 % / 70.5786 % ||T1||/||T2|| : 0.4129 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 | | -0.089147 | | 5 2 | 1 1 | 10 | | -0.110007 | | 6 1 | 1 2 | 4 | | 0.341712 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.529841 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.375189 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.613584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.076333 Printed all double excitations greater than 0.184860 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= 0.559990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206508 5.619368 2 0.560818 15.260642 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= 0.560818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206503 5.619231 2 0.560810 15.260429 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.660831442460065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6011 % Double Excitation Contribution (+/-): 0.2478 % / 1.1510 % ||T1||/||T2|| : 8.3956 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 | | 0.986430 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033382 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059210 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028668 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3496 % Double Excitation Contribution (+/-): 0.1335 % / 1.5169 % ||T1||/||T2|| : 7.7195 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 | | 0.955480 | | 5 2 | 2 1 | 11 | | -0.199426 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.074061 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.025825 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.053159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025694 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208760 5.680660 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208751 5.680398 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.012891078783881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6232 % Double Excitation Contribution (+/-): 0.2431 % / 1.1337 % ||T1||/||T2|| : 8.4637 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 | | 0.986460 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033567 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.058519 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028363 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023467 ******************************************************************************* -------------------------- 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= 0.739802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2516615111 6.8480580694 2 0.6067237435 16.5097928941 3 0.6734965192 18.3267725492 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.969980377255652 @@ 7 2 -108.614918144838470 @@ 7 3 -108.548145369112135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0197 % Double Excitation Contribution : 6.9803 % ||T1||/||T2|| : 3.6505 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 | | 0.958959 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.071218 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164749 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.099692 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192893 Printed all double excitations greater than 0.052841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3053 % Double Excitation Contribution : 11.6947 % ||T1||/||T2|| : 2.7479 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 | | 0.899637 | | 7 1 | 1 2 | 4 | | 0.197230 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.246259 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.108155 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.090132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.187942 Printed all double excitations greater than 0.068395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1230 % Double Excitation Contribution : 64.8770 % ||T1||/||T2|| : 0.7358 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 | | -0.314503 | | 7 1 | 1 2 | 4 | | 0.474943 | | 7 1 | 1 3 | 7 | | -0.120116 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.576139 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.210506 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.472273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.118529 Printed all double excitations greater than 0.161092 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= 0.673497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252216 6.863146 2 0.607810 16.539355 3 0.675864 18.391205 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= 0.675864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252197 6.862642 2 0.607774 16.538360 3 0.675784 18.389016 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.545857958379273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0529 % Double Excitation Contribution : 6.9471 % ||T1||/||T2|| : 3.6598 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 | | 0.959128 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.070920 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164338 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.099418 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192928 Printed all double excitations greater than 0.052715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6483 % Double Excitation Contribution : 11.3517 % ||T1||/||T2|| : 2.7945 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 | | 0.901976 | | 7 1 | 1 2 | 4 | | 0.194807 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.241174 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.105041 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.090226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.188306 Printed all double excitations greater than 0.067385 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1692 % Double Excitation Contribution : 64.8308 % ||T1||/||T2|| : 0.7365 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 | | -0.307906 | | 7 1 | 1 2 | 4 | | 0.479584 | | 7 1 | 1 3 | 7 | | -0.120893 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.576181 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.209576 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.472121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.118607 Printed all double excitations greater than 0.161035 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= 0.607774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252732 6.877185 2 0.608803 16.566364 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= 0.608803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252724 6.876982 2 0.608788 16.565955 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.612854218138310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0859 % Double Excitation Contribution : 6.9141 % ||T1||/||T2|| : 3.6692 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 | | 0.959296 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.070636 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.163926 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.099134 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.192962 Printed all double excitations greater than 0.052589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9689 % Double Excitation Contribution : 11.0311 % ||T1||/||T2|| : 2.8399 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 | | 0.904176 | | 7 1 | 1 2 | 4 | | 0.192468 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.236317 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.102031 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.090270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.188647 Printed all double excitations greater than 0.066426 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255073 6.940876 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255060 6.940535 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.966581895634548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2355 % Double Excitation Contribution : 6.7645 % ||T1||/||T2|| : 3.7126 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 | | 0.960052 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.069393 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.162031 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.097791 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.193117 Printed all double excitations greater than 0.052017 ******************************************************************************* -------------------------- 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= 0.715924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2052417195 5.5849112855 2 0.5589247717 15.2091167063 3 0.6285385148 17.1034030158 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.016400168846047 @@ 7 2 -108.662717116686281 @@ 7 3 -108.593103373599035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5907 % Double Excitation Contribution (+/-): 0.2503 % / 1.1590 % ||T1||/||T2|| : 8.3640 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 | | 0.986423 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033220 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028819 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059510 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2662 % Double Excitation Contribution (+/-): 0.1380 % / 1.5958 % ||T1||/||T2|| : 7.5283 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 | | 0.955388 | | 5 3 | 2 1 | 12 | | -0.198665 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.077625 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.054367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3019 % Double Excitation Contribution (+/-): 15.0970 % / 70.6012 % ||T1||/||T2|| : 0.4085 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 | | -0.088860 | | 5 3 | 1 1 | 11 | | -0.119527 | | 7 1 | 1 2 | 4 | | 0.334542 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.531880 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.378301 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.611545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.075636 Printed all double excitations greater than 0.185147 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= 0.628539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205978 5.604951 2 0.560025 15.239062 3 0.632048 17.198901 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= 0.632048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205955 5.604317 2 0.559988 15.238057 3 0.631915 17.195292 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= 0.631915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205956 5.604341 2 0.559990 15.238095 3 0.631920 17.195424 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.589721679167951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5967 % Double Excitation Contribution (+/-): 0.2489 % / 1.1544 % ||T1||/||T2|| : 8.3821 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 | | 0.986427 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033313 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028734 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059340 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3146 % Double Excitation Contribution (+/-): 0.1356 % / 1.5499 % ||T1||/||T2|| : 7.6376 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 | | 0.955439 | | 5 3 | 2 1 | 12 | | -0.199121 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.075563 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.025986 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.053688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5667 % Double Excitation Contribution (+/-): 14.8546 % / 70.5786 % ||T1||/||T2|| : 0.4129 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 | | -0.089147 | | 5 3 | 1 1 | 11 | | -0.110007 | | 7 1 | 1 2 | 4 | | 0.341712 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.529841 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.375189 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.613584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.076333 Printed all double excitations greater than 0.184860 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= 0.559990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206508 5.619368 2 0.560818 15.260642 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= 0.560818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206503 5.619231 2 0.560810 15.260429 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.660831442460065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6011 % Double Excitation Contribution (+/-): 0.2478 % / 1.1510 % ||T1||/||T2|| : 8.3956 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 | | 0.986430 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033382 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028668 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059210 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3496 % Double Excitation Contribution (+/-): 0.1335 % / 1.5169 % ||T1||/||T2|| : 7.7195 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 | | 0.955480 | | 5 3 | 2 1 | 12 | | -0.199426 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.074061 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.025825 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.053159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025694 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208760 5.680660 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208751 5.680398 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.012891078783881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6232 % Double Excitation Contribution (+/-): 0.2431 % / 1.1337 % ||T1||/||T2|| : 8.4637 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 | | 0.986460 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033567 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028363 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.058519 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023467 ******************************************************************************* -------------------------- 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= 0.950183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2317661173 6.3066768639 2 0.2494853252 6.7888410386 3 0.8271022359 22.5065967216 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.989875771085806 @@ 8 2 -108.972156563161761 @@ 8 3 -108.394539652470044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9802 % Double Excitation Contribution : 2.0198 % ||T1||/||T2|| : 6.9649 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 | | -0.696894 | | 7 2 | 1 1 | 4 | | 0.696894 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006796 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006796 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010628 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010628 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.005718 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007189 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.005718 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007189 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014735 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008059 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014735 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008059 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012428 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006556 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022610 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011659 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.021651 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.016555 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014513 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016580 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015815 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012428 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006556 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.021651 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.016555 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022610 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011659 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014513 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015815 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016580 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.008549 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.008549 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022312 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006263 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022312 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009064 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005907 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006856 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011227 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008496 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013137 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011227 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006079 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013362 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006801 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006839 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013362 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023915 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007981 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006839 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023915 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006801 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006623 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008760 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006263 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022312 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022312 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009064 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005907 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006856 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008496 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013137 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011227 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011227 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006801 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006079 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013362 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006839 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013362 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007981 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023915 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006801 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006839 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023915 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006623 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008760 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012428 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.007526 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008512 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014513 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006125 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.005854 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014238 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006556 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011767 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008744 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.020001 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009159 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006981 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007547 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.006566 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.013408 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006498 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020766 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006166 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005934 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006450 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006556 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.007526 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008512 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.006566 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012428 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.013408 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.005854 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011767 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008744 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020766 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009159 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006981 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007547 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006450 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005934 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006498 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014513 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.020001 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006125 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014238 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.005685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2872 % Double Excitation Contribution : 3.7128 % ||T1||/||T2|| : 5.0925 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 | | 0.691379 | | 7 2 | 1 1 | 4 | | 0.691379 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.062711 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.066316 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.062711 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.066316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0674 % Double Excitation Contribution : 99.9326 % ||T1||/||T2|| : 0.0260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.016831 | | 6 3 | 2 1 | 8 | | 0.007167 | | 7 2 | 1 1 | 4 | | 0.016831 | | 7 2 | 2 1 | 5 | | -0.007167 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684296 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.005193 Printed all double excitations greater than 0.199933 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= 0.827102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235015 6.395087 2 0.252744 6.877501 3 0.833462 22.679660 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= 0.833462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234864 6.390982 2 0.252591 6.873354 3 0.833152 22.671230 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= 0.833152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234871 6.391177 2 0.252598 6.873550 3 0.833168 22.671644 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.388474288079365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9583 % Double Excitation Contribution : 2.0417 % ||T1||/||T2|| : 6.9266 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 | | -0.696753 | | 7 2 | 1 1 | 4 | | 0.696753 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006805 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006805 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010684 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010684 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.005810 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007245 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.005810 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007245 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014774 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008090 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014774 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008090 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012425 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006555 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023256 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012042 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022182 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.016891 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014506 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016603 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015818 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012425 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006555 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022182 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.016891 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023256 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012042 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014506 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015818 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016603 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.008575 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.008575 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022312 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006332 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022312 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009055 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005875 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006863 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011237 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008499 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013142 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011237 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006145 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013392 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006805 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006826 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013392 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023916 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007986 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006826 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023916 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006805 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006640 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008769 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006332 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022312 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022312 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009055 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005875 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006863 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008499 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013142 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011237 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011237 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006805 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006145 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013392 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006826 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013392 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007986 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023916 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006805 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006826 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023916 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006640 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008769 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012425 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008252 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008904 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014506 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006120 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.005800 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014217 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006555 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011445 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008747 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019973 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009151 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006990 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007540 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007179 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.013753 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006397 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020758 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006171 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005922 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006437 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006555 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008252 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008904 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007179 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012425 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.013753 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.005800 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011445 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008747 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020758 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009151 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006990 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007540 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006437 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005922 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006397 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014506 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019973 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006120 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014217 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.005716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2955 % Double Excitation Contribution : 3.7045 % ||T1||/||T2|| : 5.0985 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 | | 0.691347 | | 7 2 | 1 1 | 4 | | 0.691347 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.062328 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.065280 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.062328 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.065280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.038494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0670 % Double Excitation Contribution : 99.9330 % ||T1||/||T2|| : 0.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.016726 | | 6 3 | 2 1 | 8 | | 0.007268 | | 7 2 | 1 1 | 4 | | 0.016726 | | 7 2 | 2 1 | 5 | | -0.007268 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684318 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.005178 Printed all double excitations greater than 0.199933 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= 0.252598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244660 6.657545 2 0.262598 7.145660 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= 0.262598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244541 6.654310 2 0.262474 7.142280 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= 0.262474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244543 6.654350 2 0.262475 7.142321 Converged root to diff. -0.000001 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.959166417141418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8950 % Double Excitation Contribution : 2.1050 % ||T1||/||T2|| : 6.8195 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 | | -0.696322 | | 7 2 | 1 1 | 4 | | 0.696322 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006842 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006842 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010886 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010886 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006094 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007418 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006094 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007418 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014905 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008199 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014905 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008199 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012398 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006545 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.025054 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013109 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.023649 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017818 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014466 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016632 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015787 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012398 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006545 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.023649 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017818 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.025054 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013109 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014466 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015787 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016632 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.008672 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.008672 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022293 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006535 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022293 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008973 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006881 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011265 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008501 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013154 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011265 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006356 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013469 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006818 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006784 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013469 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023893 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007995 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006784 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023893 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006818 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006682 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008792 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006535 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022293 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022293 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008973 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006881 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008501 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013154 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011265 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011265 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006818 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006356 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013469 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006784 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013469 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007995 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023893 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006818 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006784 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023893 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006682 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008792 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012398 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.010396 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010030 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014466 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006109 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014139 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006545 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010382 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008755 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019824 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009118 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007030 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007516 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.008991 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.014739 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006059 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020669 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006186 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005885 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006396 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006545 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.010396 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010030 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.008991 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012398 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.014739 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010382 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008755 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020669 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009118 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007030 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007516 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006396 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005885 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006059 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014466 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019824 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006109 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014139 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.005803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3305 % Double Excitation Contribution : 3.6695 % ||T1||/||T2|| : 5.1237 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 | | 0.691269 | | 7 2 | 1 1 | 4 | | 0.691269 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.060910 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.061932 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.060910 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.061932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196296 Printed all double excitations greater than 0.038312 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244754 6.660100 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244752 6.660034 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.976890139843817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8936 % Double Excitation Contribution : 2.1064 % ||T1||/||T2|| : 6.8173 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 | | -0.696315 | | 7 2 | 1 1 | 4 | | 0.696315 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006843 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006843 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010892 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010892 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006101 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007425 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006101 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007425 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014909 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008204 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014909 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008204 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012397 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006545 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.025085 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013136 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.023675 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017842 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014465 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016631 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015786 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012397 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006545 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.023675 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017842 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.025085 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013136 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014465 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015786 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016631 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.008676 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.008676 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022293 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006536 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022293 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008971 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006882 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011266 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008501 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013154 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011266 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006359 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013470 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006819 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.006784 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013470 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.023894 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007995 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006784 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023894 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006819 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.006684 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.008793 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006536 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022293 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022293 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008971 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006882 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008501 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013154 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011266 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011266 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006819 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006359 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013470 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006784 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013470 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007995 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023894 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006819 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.006784 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.023894 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.006684 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.008793 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012397 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.010433 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010054 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014465 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006110 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014138 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006545 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010364 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008755 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019818 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009117 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007032 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007516 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009023 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.014760 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006054 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020663 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.006186 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005886 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006396 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006545 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.010433 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010054 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009023 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012397 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.014760 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010364 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008755 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020663 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009117 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007032 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007516 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006396 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005886 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006054 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014465 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019818 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006110 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014138 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.006186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.005805 ******************************************************************************* -------------------------- 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= 0.764992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1943473015 5.2884590922 2 0.2239015605 6.0926713872 3 0.6732918842 18.3212041459 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.027294586822620 @@ 8 2 -108.997740327883960 @@ 8 3 -108.548350004172960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4478 % Double Excitation Contribution (+/-): 0.0862 % / 0.4660 % ||T1||/||T2|| : 13.4198 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 | | 0.700767 | | 7 2 | 1 1 | 4 | | 0.700767 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.017048 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.017048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9346 % Double Excitation Contribution (+/-): 0.1074 % / 0.9580 % ||T1||/||T2|| : 9.6364 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 | | 0.700004 | | 7 2 | 1 1 | 4 | | -0.700004 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.031619 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.033540 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.031619 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.033540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0767 % Double Excitation Contribution (+/-): 0.3753 % / 98.5481 % ||T1||/||T2|| : 0.1043 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 | | 0.043898 | | 8 1 | 1 3 | 3 | | -0.093041 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692643 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.020752 Printed all double excitations greater than 0.198920 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= 0.673292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195711 5.325566 2 0.225520 6.136700 3 0.676365 18.404837 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= 0.676365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195669 5.324428 2 0.225473 6.135420 3 0.676264 18.402083 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= 0.676264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195671 5.324466 2 0.225474 6.135462 3 0.676267 18.402171 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.545374512741148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4474 % Double Excitation Contribution (+/-): 0.0858 % / 0.4668 % ||T1||/||T2|| : 13.4154 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 | | 0.700731 | | 7 2 | 1 1 | 4 | | 0.700731 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.017000 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.017000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9410 % Double Excitation Contribution (+/-): 0.1071 % / 0.9519 % ||T1||/||T2|| : 9.6658 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 | | 0.699993 | | 7 2 | 1 1 | 4 | | -0.699993 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.031454 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.033149 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.031454 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.033149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0850 % Double Excitation Contribution (+/-): 0.3734 % / 98.5416 % ||T1||/||T2|| : 0.1047 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 | | 0.044155 | | 8 1 | 1 3 | 3 | | -0.093374 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692590 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.020832 Printed all double excitations greater than 0.198912 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= 0.225474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200575 5.457932 2 0.231367 6.295816 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= 0.231367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200527 5.456608 2 0.231311 6.294304 Converged root to diff. 0.000056 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.990330455379976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4471 % Double Excitation Contribution (+/-): 0.0844 % / 0.4686 % ||T1||/||T2|| : 13.4108 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 | | 0.700597 | | 7 2 | 1 1 | 4 | | 0.700597 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016805 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9662 % Double Excitation Contribution (+/-): 0.1054 % / 0.9284 % ||T1||/||T2|| : 9.7844 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 | | 0.699955 | | 7 2 | 1 1 | 4 | | -0.699955 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.030853 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.031660 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.030853 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.031660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020335 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200785 5.463638 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200783 5.463581 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.020858956847093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4471 % Double Excitation Contribution (+/-): 0.0843 % / 0.4686 % ||T1||/||T2|| : 13.4111 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 | | 0.700591 | | 7 2 | 1 1 | 4 | | 0.700591 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016798 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014872 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8266142735 Total MP2 energy: -109.2247501014 Total CC2 energy: -109.2392193300 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8149581 | 22.17614 | 178862.634 | 90.77 | | ^1Ag | 2 | 0.9908648 | 26.96280 | 217469.674 | 79.29 | | ^1Ag | 3 | 1.0093635 | 27.46618 | 221529.683 | 82.92 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7619598 | 20.73398 | 167230.846 | 97.26 | | ^3Ag | 2 | 0.9440049 | 25.68768 | 207185.134 | 97.54 | | ^3Ag | 3 | 1.0009412 | 27.23700 | 219681.203 | 96.09 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4900822 | 13.33581 | 107560.603 | 88.14 | | ^1B3u | 2 | 0.9996237 | 27.20114 | 219392.036 | 89.05 | | ^1B3u | 3 | 1.0507670 | 28.59282 | 230616.689 | 95.61 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3979010 | 10.82744 | 87329.182 | 97.58 | | ^3B3u | 2 | 0.9759791 | 26.55774 | 214202.655 | 95.99 | | ^3B3u | 3 | 1.0157299 | 27.63942 | 222926.937 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4900823 | 13.33582 | 107560.637 | 88.14 | | ^1B2u | 2 | 0.9996238 | 27.20115 | 219392.068 | 89.05 | | ^1B2u | 3 | 1.0507669 | 28.59282 | 230616.674 | 95.61 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3979023 | 10.82747 | 87329.463 | 97.58 | | ^3B2u | 2 | 0.9759794 | 26.55775 | 214202.710 | 95.99 | | ^3B2u | 3 | 1.0157303 | 27.63943 | 222927.042 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0093636 | 27.46618 | 221529.700 | 73.91 | | ^1B1g | 2 | 1.0162184 | 27.65271 | 223034.157 | 75.63 | | ^1B1g | 3 | 1.2024753 | 32.72102 | 263912.819 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0022498 | 27.27261 | 219968.410 | 93.93 | | ^3B1g | 2 | 1.0153284 | 27.62849 | 222838.828 | 92.09 | | ^3B1g | 3 | 1.2024754 | 32.72102 | 263912.833 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3041570 | 8.27653 | 66754.744 | 97.83 | | ^1B1u | 2 | 0.4692024 | 12.76765 | 102978.017 | 97.39 | | ^1B1u | 3 | 0.7050489 | 19.18536 | 154740.345 | 94.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1895358 | 5.15753 | 41598.303 | 99.53 | | ^3B1u | 2 | 0.2361561 | 6.42613 | 51830.265 | 99.51 | | ^3B1u | 3 | 0.5722420 | 15.57150 | 125592.607 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2675001 | 7.27905 | 58709.489 | 94.86 | | ^1B2g | 2 | 0.6615386 | 18.00138 | 145190.936 | 97.78 | | ^1B2g | 3 | 0.8820677 | 24.00228 | 193591.473 | 85.91 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2248935 | 6.11966 | 49358.418 | 98.65 | | ^3B2g | 2 | 0.6060006 | 16.49012 | 133001.764 | 99.44 | | ^3B2g | 3 | 0.8538241 | 23.23374 | 187392.729 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2675001 | 7.27905 | 58709.489 | 94.86 | | ^1B3g | 2 | 0.6615386 | 18.00138 | 145190.936 | 97.78 | | ^1B3g | 3 | 0.8820677 | 24.00228 | 193591.473 | 85.91 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2248935 | 6.11966 | 49358.418 | 98.65 | | ^3B3g | 2 | 0.6060006 | 16.49012 | 133001.764 | 99.44 | | ^3B3g | 3 | 0.8538241 | 23.23374 | 187392.729 | 97.87 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2786248 | 7.58177 | 61151.077 | 98.30 | | ^1Au | 2 | 0.3041566 | 8.27652 | 66754.660 | 97.83 | | ^1Au | 3 | 1.1609165 | 31.59015 | 254791.723 | 92.34 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2361558 | 6.42613 | 51830.212 | 99.51 | | ^3Au | 2 | 0.2741201 | 7.45919 | 60162.409 | 99.33 | | ^3Au | 3 | 1.1510828 | 31.32256 | 252633.470 | 98.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4242611970 2 ^1Ag -108.2483545784 3 ^1Ag -108.2298558177 1 ^3Ag -108.4772595234 2 ^3Ag -108.2952143914 3 ^3Ag -108.2382781089 1 ^1B3u -108.7491371562 2 ^1B3u -108.2395956525 3 ^1B3u -108.1884523705 1 ^3B3u -108.8413182951 2 ^3B3u -108.2632402136 3 ^3B3u -108.2234894605 1 ^1B2u -108.7491370054 2 ^1B2u -108.2395955058 3 ^1B2u -108.1884524396 1 ^3B2u -108.8413170131 2 ^3B2u -108.2632399632 3 ^3B2u -108.2234889806 1 ^1B1g -108.2298557395 2 ^1B1g -108.2230009300 3 ^1B1g -108.0367440370 1 ^3B1g -108.2369695019 2 ^3B1g -108.2238909151 3 ^3B1g -108.0367439754 1 ^1B1u -108.9350623338 2 ^1B1u -108.7700169563 3 ^1B1u -108.5341704333 1 ^3B1u -109.0496835148 2 ^3B1u -109.0030632622 3 ^3B1u -108.6669773017 1 ^1B2g -108.9717192118 2 ^1B2g -108.5776807453 3 ^1B2g -108.3571516683 1 ^3B2g -109.0143258302 2 ^3B2g -108.6332187002 3 ^3B2g -108.3853952258 1 ^1B3g -108.9717192118 2 ^1B3g -108.5776807453 3 ^1B3g -108.3571516683 1 ^3B3g -109.0143258302 2 ^3B3g -108.6332187002 3 ^3B3g -108.3853952258 1 ^1Au -108.9605945214 2 ^1Au -108.9350627160 3 ^1Au -108.0783028118 1 ^3Au -109.0030635037 2 ^3Au -108.9650992211 3 ^3Au -108.0881365330 Total SCF energy: -108.8266142735 Total RSTAR energy: -109.2392193300 Total CCSD energy: -109.1986443557 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4624211 | 12.58312 | 101489.701 | 0.58 | | ^1Ag | 2 | 0.5299180 | 14.41980 | 116303.567 | 0.00 | | ^1Ag | 3 | 0.6091486 | 16.57578 | 133692.671 | 0.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6643574 | 18.07809 | 145809.604 | 8.21 | | ^3Ag | 2 | 0.7503731 | 20.41869 | 164687.851 | 93.88 | | ^3Ag | 3 | 0.8758108 | 23.83203 | 192218.258 | 25.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4505754 | 12.26078 | 98889.862 | 63.54 | | ^1B3u | 2 | 0.6045606 | 16.45093 | 132685.718 | 27.89 | | ^1B3u | 3 | 0.6499789 | 17.68683 | 142653.881 | 5.27 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3872263 | 10.53696 | 84986.352 | 96.50 | | ^3B3u | 2 | 0.5086250 | 13.84039 | 111630.284 | 1.62 | | ^3B3u | 3 | 0.5710445 | 15.53891 | 125329.784 | 9.71 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4505754 | 12.26078 | 98889.862 | 63.54 | | ^1B2u | 2 | 0.6045606 | 16.45093 | 132685.718 | 27.89 | | ^1B2u | 3 | 0.6499789 | 17.68683 | 142653.881 | 5.27 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3872263 | 10.53696 | 84986.349 | 96.50 | | ^3B2u | 2 | 0.5086250 | 13.84039 | 111630.292 | 1.62 | | ^3B2u | 3 | 0.5710445 | 15.53891 | 125329.772 | 9.71 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5299180 | 14.41980 | 116303.562 | 0.00 | | ^1B1g | 2 | 0.6091486 | 16.57578 | 133692.673 | 0.08 | | ^1B1g | 3 | 0.6228415 | 16.94838 | 136697.913 | 2.62 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4615777 | 12.56017 | 101304.600 | 0.14 | | ^3B1g | 2 | 0.5208336 | 14.17260 | 114309.755 | 0.52 | | ^3B1g | 3 | 0.6140760 | 16.70986 | 134774.094 | 0.47 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2743576 | 7.46565 | 60214.537 | 96.35 | | ^1B1u | 2 | 0.4645021 | 12.63974 | 101946.423 | 96.69 | | ^1B1u | 3 | 0.7223396 | 19.65586 | 158535.225 | 93.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1461504 | 3.97695 | 32076.295 | 99.50 | | ^3B1u | 2 | 0.2052215 | 5.58436 | 45040.905 | 99.44 | | ^3B1u | 3 | 0.5582362 | 15.19038 | 122518.683 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2597139 | 7.06717 | 57000.603 | 94.24 | | ^1B2g | 2 | 0.6267333 | 17.05428 | 137552.065 | 94.19 | | ^1B2g | 3 | 0.7398023 | 20.13104 | 162367.836 | 45.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2122110 | 5.77455 | 46574.923 | 98.78 | | ^3B2g | 2 | 0.5730901 | 15.59457 | 125778.729 | 98.93 | | ^3B2g | 3 | 0.7159241 | 19.48129 | 157127.172 | 36.67 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2597139 | 7.06717 | 57000.603 | 94.24 | | ^1B3g | 2 | 0.6267333 | 17.05428 | 137552.065 | 94.19 | | ^1B3g | 3 | 0.7398023 | 20.13104 | 162367.836 | 45.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2122110 | 5.77455 | 46574.923 | 98.78 | | ^3B3g | 2 | 0.5730901 | 15.59457 | 125778.729 | 98.93 | | ^3B3g | 3 | 0.7159241 | 19.48129 | 157127.172 | 36.67 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2546129 | 6.92837 | 55881.067 | 97.69 | | ^1Au | 2 | 0.2743577 | 7.46565 | 60214.546 | 96.35 | | ^1Au | 3 | 0.9501829 | 25.85579 | 208541.051 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2052218 | 5.58437 | 45040.974 | 99.44 | | ^3Au | 2 | 0.2409920 | 6.55772 | 52891.621 | 99.05 | | ^3Au | 3 | 0.7649921 | 20.81649 | 167896.359 | 1.42 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7362232472 2 ^1Ag -108.6687263107 3 ^1Ag -108.5894957194 1 ^3Ag -108.5342869096 2 ^3Ag -108.4482712865 3 ^3Ag -108.3228335247 1 ^1B3u -108.7480689882 2 ^1B3u -108.5940837347 3 ^1B3u -108.5486654415 1 ^3B3u -108.8114180385 2 ^3B3u -108.6900193523 3 ^3B3u -108.6275998389 1 ^1B2u -108.7480689882 2 ^1B2u -108.5940837349 3 ^1B2u -108.5486654413 1 ^3B2u -108.8114180552 2 ^3B2u -108.6900193154 3 ^3B2u -108.6275998929 1 ^1B1g -108.6687263322 2 ^1B1g -108.5894957127 3 ^1B1g -108.5758028293 1 ^3B1g -108.7370666298 2 ^3B1g -108.6778107842 3 ^3B1g -108.5845683965 1 ^1B1u -108.9242867368 2 ^1B1u -108.7341422701 3 ^1B1u -108.4763047162 1 ^3B1u -109.0524940022 2 ^3B1u -108.9934228900 3 ^3B1u -108.6404081577 1 ^1B2g -108.9389304949 2 ^1B2g -108.5719110256 3 ^1B2g -108.4588420535 1 ^3B2g -108.9864333911 2 ^3B2g -108.6255542944 3 ^3B2g -108.4827202780 1 ^1B3g -108.9389304949 2 ^1B3g -108.5719110256 3 ^1B3g -108.4588420535 1 ^3B3g -108.9864333911 2 ^3B3g -108.6255542944 3 ^3B3g -108.4827202780 1 ^1Au -108.9440314774 2 ^1Au -108.9242866926 3 ^1Au -108.2484614062 1 ^3Au -108.9934225766 2 ^3Au -108.9576523970 3 ^3Au -108.4336522508 Total SCF energy: -108.8266142735 Total RSTAR energy: -109.1986443557 Total CC3 energy: -109.2216418884 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4010445 | 10.91298 | 88019.088 | 0.43 | | ^1Ag | 2 | 0.4754423 | 12.93744 | 104347.517 | 0.00 | | ^1Ag | 3 | 0.5329003 | 14.50095 | 116958.089 | 0.14 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4035907 | 10.98226 | 88577.923 | 0.13 | | ^3Ag | 2 | 0.5836493 | 15.88191 | 128096.223 | 3.05 | | ^3Ag | 3 | 0.5855186 | 15.93277 | 128506.479 | 3.79 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4140565 | 11.26705 | 90874.900 | 38.78 | | ^1B3u | 2 | 0.5393778 | 14.67722 | 118379.737 | 39.68 | | ^1B3u | 3 | 0.5697346 | 15.50327 | 125042.300 | 17.59 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3795717 | 10.32867 | 83306.353 | 92.06 | | ^3B3u | 2 | 0.4277102 | 11.63859 | 93871.528 | 3.54 | | ^3B3u | 3 | 0.4818515 | 13.11185 | 105754.187 | 31.69 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4140542 | 11.26699 | 90874.386 | 38.78 | | ^1B2u | 2 | 0.5122735 | 13.93967 | 112431.031 | 0.04 | | ^1B2u | 3 | 0.5393740 | 14.67711 | 118378.901 | 39.67 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3795717 | 10.32867 | 83306.355 | 92.06 | | ^3B2u | 2 | 0.4277102 | 11.63859 | 93871.528 | 3.54 | | ^3B2u | 3 | 0.4818515 | 13.11185 | 105754.183 | 31.69 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4754422 | 12.93744 | 104347.505 | 0.00 | | ^1B1g | 2 | 0.5328975 | 14.50088 | 116957.477 | 0.07 | | ^1B1g | 3 | 0.5498004 | 14.96083 | 120667.246 | 0.26 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4035919 | 10.98229 | 88578.182 | 0.13 | | ^3B1g | 2 | 0.4552707 | 12.38855 | 99920.362 | 0.36 | | ^3B1g | 3 | 0.5213761 | 14.18737 | 114428.833 | 0.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2624755 | 7.14232 | 57606.707 | 96.33 | | ^1B1u | 2 | 0.4139575 | 11.26436 | 90853.176 | 96.83 | | ^1B1u | 3 | 0.6908154 | 18.79804 | 151616.449 | 90.83 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1472718 | 4.00747 | 32322.417 | 99.48 | | ^3B1u | 2 | 0.2007848 | 5.46363 | 44067.173 | 99.45 | | ^3B1u | 3 | 0.5515459 | 15.00833 | 121050.335 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2550600 | 6.94054 | 55979.197 | 93.24 | | ^1B2g | 2 | 0.6087877 | 16.56596 | 133613.448 | 88.97 | | ^1B2g | 3 | 0.6757839 | 18.38902 | 148317.428 | 35.17 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2087508 | 5.68040 | 45815.507 | 98.62 | | ^3B2g | 2 | 0.5608104 | 15.26043 | 123083.665 | 98.35 | | ^3B2g | 3 | 0.6319202 | 17.19542 | 138690.454 | 14.57 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2550600 | 6.94054 | 55979.197 | 93.24 | | ^1B3g | 2 | 0.6087877 | 16.56596 | 133613.448 | 88.97 | | ^1B3g | 3 | 0.6757839 | 18.38902 | 148317.428 | 35.17 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2087508 | 5.68040 | 45815.507 | 98.62 | | ^3B3g | 2 | 0.5608104 | 15.26043 | 123083.665 | 98.35 | | ^3B3g | 3 | 0.6319202 | 17.19542 | 138690.454 | 14.57 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2447517 | 6.66003 | 53716.799 | 97.89 | | ^1Au | 2 | 0.2624755 | 7.14232 | 57606.707 | 96.33 | | ^1Au | 3 | 0.8331676 | 22.67164 | 182859.150 | 0.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2007829 | 5.46358 | 44066.759 | 99.45 | | ^3Au | 2 | 0.2313114 | 6.29430 | 50766.991 | 98.97 | | ^3Au | 3 | 0.6762674 | 18.40217 | 148423.532 | 1.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8205974123 2 ^1Ag -108.7461996115 3 ^1Ag -108.6887416176 1 ^3Ag -108.8180511710 2 ^3Ag -108.6379925461 3 ^3Ag -108.6361232808 1 ^1B3u -108.8075853743 2 ^1B3u -108.6822641159 3 ^1B3u -108.6519072458 1 ^3B3u -108.8420702102 2 ^3B3u -108.7939317343 3 ^3B3u -108.7397903524 1 ^1B2u -108.8075877169 2 ^1B2u -108.7093684122 3 ^1B2u -108.6822679231 1 ^3B2u -108.8420702045 2 ^3B2u -108.7939317338 3 ^3B2u -108.7397903705 1 ^1B1g -108.7461996669 2 ^1B1g -108.6887444099 3 ^1B1g -108.6718414584 1 ^3B1g -108.8180499900 2 ^3B1g -108.7663712157 3 ^3B1g -108.7002657581 1 ^1B1u -108.9591664138 2 ^1B1u -108.8076843549 3 ^1B1u -108.5308265108 1 ^3B1u -109.0743701202 2 ^3B1u -109.0208570747 3 ^3B1u -108.6700959751 1 ^1B2g -108.9665818956 2 ^1B2g -108.6128542181 3 ^1B2g -108.5458579584 1 ^3B2g -109.0128910788 2 ^3B2g -108.6608314425 3 ^3B2g -108.5897216792 1 ^1B3g -108.9665818956 2 ^1B3g -108.6128542181 3 ^1B3g -108.5458579584 1 ^3B3g -109.0128910788 2 ^3B3g -108.6608314425 3 ^3B3g -108.5897216792 1 ^1Au -108.9768901398 2 ^1Au -108.9591664171 3 ^1Au -108.3884742881 1 ^3Au -109.0208589568 2 ^3Au -108.9903304554 3 ^3Au -108.5453745127 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1946.288 394.680 Date and time (Linux) : Wed Oct 9 08:32:38 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 32 minutes 26 seconds Total wall time used in DALTON: 6 minutes 35 seconds Date and time (Linux) : Wed Oct 9 08:32:38 2019 Host name : nazare020.cluster