************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:10:02 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-FC 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 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.20000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.293229 0.000000 1.000000 0.000000 IC 11.293229 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44750.62 MHz ( 1.492720 cm-1) @ Nuclear repulsion energy : 20.416666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.02 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.682495 -1.298979 -0.508019 Huckel EHT eigenvalues for symmetry : 2 -0.619055 Huckel EHT eigenvalues for symmetry : 3 -0.619055 Huckel EHT eigenvalues for symmetry : 5 -15.681787 -0.832970 -0.273349 Huckel EHT eigenvalues for symmetry : 6 -0.398345 Huckel EHT eigenvalues for symmetry : 7 -0.398345 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:10:03 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.658105690 2.16D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.014669 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.861885995 2.94D-01 -2.04D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006953 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.867331118 6.88D-02 -5.45D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010099 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.867713369 1.34D-02 -3.82D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009532 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.867729312 1.64D-03 -1.59D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009613 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.867729548 1.37D-04 -2.36D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009600 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.867729550 1.78D-05 -1.57D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009601 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.867729550 1.65D-06 -3.47D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009601 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.867729550 1.80D-07 -2.27D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.867729549823 1.80D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.73769115 -1.35289335 -0.60818950 0.84517797 0.89089356 1.81699989 2.57132351 3.79760080 2 B3u -0.54498093 0.90839370 1.74744968 3 B2u -0.54498093 0.90839370 1.74744968 4 B1g 1.81699989 5 B1u -15.73617295 -0.82703667 0.49965581 0.92061389 1.42215172 2.19421995 3.07245706 4.09264631 6 B2g 0.09362323 1.02054346 2.80038066 7 B3g 0.09362323 1.02054346 2.80038066 8 Au 2.19421995 E(LUMO) : 0.09362323 au (symmetry 6) - E(HOMO) : -0.54498093 au (symmetry 2) ------------------------------------------ gap : 0.63860417 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.867729549823 @ Nuclear repulsion: 20.416666666667 @ Electronic energy: -129.284396216490 @ Final gradient norm: 0.000000180079 Date and time (Linux) : Wed Oct 9 09:10:03 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 0.0003 -0.0100 -0.4195 -0.0820 -0.0000 0.2185 2 N :s 0.0016 0.6645 0.2046 -1.7247 -0.4513 -0.0000 0.7269 3 N :s 0.0008 -0.1519 0.1835 2.0640 0.7833 0.0000 -0.8139 4 N :pz -0.0018 -0.2583 0.6742 0.1027 -0.8405 0.0000 -0.5807 5 N :pz 0.0013 0.0771 -0.0787 -0.3261 1.2058 -0.0000 0.6924 6 N :dxx -0.0006 -0.0047 0.0023 -0.0879 -0.0537 -0.3379 0.2973 7 N :dyy -0.0006 -0.0047 0.0023 -0.0879 -0.0537 0.3379 0.2973 8 N :dzz -0.0005 0.0174 -0.0196 -0.1624 0.0159 0.0000 -0.3282 Orbital 8 1 N :s 0.2302 2 N :s 2.2569 3 N :s -0.3874 4 N :pz -0.1152 5 N :pz 0.0251 6 N :dxx -0.5358 7 N :dyy -0.5358 8 N :dzz -0.5199 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6139 -1.0166 0.2884 2 N :px 0.0070 1.0953 -0.1511 3 N :dxz -0.0422 0.0867 0.6087 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6139 -1.0166 0.2884 2 N :py 0.0070 1.0953 -0.1511 3 N :dyz -0.0422 0.0867 0.6087 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6757 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7073 0.0076 0.0192 -0.0974 0.6532 -0.0000 -0.1399 2 N :s 0.0012 0.7012 -0.3912 -0.2825 2.5769 -0.0000 -0.3393 3 N :s -0.0007 0.0329 -1.8495 -0.0207 -6.3515 0.0000 2.9180 4 N :pz -0.0020 0.2675 0.3957 -1.0560 -0.3236 0.0000 -0.9483 5 N :pz 0.0017 -0.0381 1.5729 1.3794 2.4448 -0.0000 -1.1546 6 N :dxx -0.0005 0.0012 -0.0028 -0.0065 0.1349 -0.3717 -0.3049 7 N :dyy -0.0005 0.0012 -0.0028 -0.0065 0.1349 0.3717 -0.3049 8 N :dzz 0.0001 -0.0090 -0.0127 -0.1629 0.0851 -0.0000 0.7167 Orbital 8 1 N :s 0.0148 2 N :s 1.5177 3 N :s 1.9340 4 N :pz 0.4173 5 N :pz -1.0003 6 N :dxx -0.6180 7 N :dyy -0.6180 8 N :dzz -0.7007 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6530 -1.0611 -0.0904 2 N :px 0.2597 1.5514 -0.3296 3 N :dxz 0.0125 -0.0184 0.9471 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6530 -1.0611 -0.0904 2 N :py 0.2597 1.5514 -0.3296 3 N :dyz 0.0125 -0.0184 0.9471 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7433 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:10:03 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7377 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7362 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -109.2377581743812129 Iter. 1: Coupled cluster CC2 energy : -109.2372457563442794 Iter. 2: Coupled cluster CC2 energy : -109.2474593007536896 Iter. 3: Coupled cluster CC2 energy : -109.2492734068728737 Iter. 4: Coupled cluster CC2 energy : -109.2492811838234417 Iter. 5: Coupled cluster CC2 energy : -109.2492907142898417 Iter. 6: Coupled cluster CC2 energy : -109.2492917394118876 Iter. 7: Coupled cluster CC2 energy : -109.2492917353828545 CC2 energy converged to within 0.10D-07 is -109.249291735383 Final 2-norm of the CC vector function: 9.30836691D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8677295498 Total MP2 energy: -109.2377581744 Total CC2 energy: -109.2492917354 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.531 Start vector guessed from diagonal ... selected element no.962 Start vector guessed from diagonal ... selected element no.573 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8549518812 23.2644241198 2 1.0135117373 27.5790572861 3 1.0311676377 28.0594987732 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.394339854204546 @@ 1 2 -108.235779998043270 @@ 1 3 -108.218124097725109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4631 % Double Excitation Contribution : 8.5369 % ||T1||/||T2|| : 3.2732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.939832 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | 0.064636 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.062849 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.146598 | | 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.062849 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.146601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191273 Printed all double excitations greater than 0.058436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5889 % Double Excitation Contribution : 12.4111 % ||T1||/||T2|| : 2.6566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.499713 | | 1 1 | 2 2 | 7 | | 0.565771 | | 2 2 | 1 1 | 11 | | -0.383919 | | 3 3 | 1 1 | 13 | | -0.383908 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.107949 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.184560 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.107934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.187178 Printed all double excitations greater than 0.070459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9309 % Double Excitation Contribution : 11.0691 % ||T1||/||T2|| : 2.8345 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 | 11 | | 0.665337 | | 3 3 | 1 1 | 13 | | -0.665283 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.177932 | | 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | -0.112595 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.177906 | | 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | 0.112585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.188606 Printed all double excitations greater than 0.066541 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.573 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 0.8040648631 21.8797179200 2 0.9506382737 25.8681833106 3 1.0128705062 27.5616084999 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.445226872266758 @@ 1 2 -108.298653461675215 @@ 1 3 -108.236421229155653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5481 % Double Excitation Contribution (+/-): 0.8010 % / 1.6510 % ||T1||/||T2|| : 6.3075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.959571 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.050549 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.065483 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.050549 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.065483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1196 % Double Excitation Contribution (+/-): 0.9774 % / 0.9030 % ||T1||/||T2|| : 7.2236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.644948 | | 1 1 | 2 2 | 7 | | 0.494503 | | 2 2 | 1 1 | 11 | | 0.368661 | | 3 3 | 1 1 | 13 | | 0.368661 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 506 | -0.028253 | | 7 5 3 1 | 1 2 1 2 | 16 8 | (+) 548 | -0.028253 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.059647 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035492 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4032 % Double Excitation Contribution (+/-): 1.7258 % / 0.8710 % ||T1||/||T2|| : 6.1245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.416824 | | 1 1 | 2 2 | 7 | | 0.347224 | | 2 2 | 1 1 | 11 | | -0.574909 | | 3 3 | 1 1 | 13 | | -0.574909 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 506 | -0.034592 | | 7 5 3 1 | 1 2 1 2 | 16 8 | (-) 548 | -0.034592 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.108568 | | 7 6 3 2 | 2 1 1 1 | 17 13 | (+) 569 | 0.034530 | | 7 6 3 2 | 1 2 1 1 | 16 14 | (+) 554 | 0.034530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197386 Printed all double excitations greater than 0.032229 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.446 Start vector guessed from diagonal ... selected element no.743 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4985865871 13.5672311826 2 1.0074966925 27.4153795906 3 1.0575088662 28.7762800631 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.750705148315916 @@ 2 2 -108.241795042855998 @@ 2 3 -108.191782869201091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4510 % Double Excitation Contribution : 10.5490 % ||T1||/||T2|| : 2.9120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.938406 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.065310 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.194161 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.156772 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.089301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189157 Printed all double excitations greater than 0.064958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8923 % Double Excitation Contribution : 9.1077 % ||T1||/||T2|| : 3.1591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.944789 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.087739 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.127140 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.111527 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.103694 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | -0.092662 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.091714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.190675 Printed all double excitations greater than 0.060358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7346 % Double Excitation Contribution : 3.2654 % ||T1||/||T2|| : 5.4428 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 | 5 | | 0.968519 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.045325 | | 2 5 1 5 | 1 3 2 1 | 3 17 | 211 | -0.036567 | | 4 1 1 3 | 1 1 2 1 | 2 6 | 297 | -0.037905 | | 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.056564 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | -0.052661 | | 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.052027 | | 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.044566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036141 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 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 0.4028780330 10.9628689449 2 0.9835180540 26.7628876451 3 1.0183568759 27.7109002131 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.846413702413500 @@ 2 2 -108.265773681374426 @@ 2 3 -108.230934859478793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8540 % Double Excitation Contribution (+/-): 0.5509 % / 1.5950 % ||T1||/||T2|| : 6.7527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.981701 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.031249 | | 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030607 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052842 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.052627 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.069827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0401 % Double Excitation Contribution (+/-): 0.8850 % / 2.0750 % ||T1||/||T2|| : 5.7258 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 | 5 | | 0.439993 | | 2 1 | 1 2 | 3 | | 0.867181 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.037558 | | 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.035058 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.071652 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.055876 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.059485 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.041043 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.041430 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.034409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7339 % Double Excitation Contribution (+/-): 0.3349 % / 0.9313 % ||T1||/||T2|| : 8.8307 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 | 5 | | -0.895111 | | 2 1 | 1 2 | 3 | | 0.413783 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036439 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.026110 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.026979 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.026479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022504 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.446 Start vector guessed from diagonal ... selected element no.743 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4985860191 13.5672157284 2 1.0074970120 27.4153882852 3 1.0575085015 28.7762701393 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.750705716248419 @@ 3 2 -108.241794723334152 @@ 3 3 -108.191783233894981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4510 % Double Excitation Contribution : 10.5490 % ||T1||/||T2|| : 2.9120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.938406 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.089302 | | 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.065309 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.156775 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.194161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.189157 Printed all double excitations greater than 0.064958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8922 % Double Excitation Contribution : 9.1078 % ||T1||/||T2|| : 3.1590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.944788 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.103693 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.111527 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.127141 | | 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.087737 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | -0.091717 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.092663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.190675 Printed all double excitations greater than 0.060358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7346 % Double Excitation Contribution : 3.2654 % ||T1||/||T2|| : 5.4428 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 | 6 | | 0.968521 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.045321 | | 4 5 2 5 | 1 3 1 1 | 5 17 | 213 | -0.036570 | | 8 1 5 2 | 1 5 1 1 | 7 9 | 323 | -0.037908 | | 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | -0.052649 | | 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.056551 | | 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | 0.044566 | | 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.052027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196708 Printed all double excitations greater than 0.036141 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.743 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 0.4028781413 10.9628718918 2 0.9835184091 26.7628973071 3 1.0183581137 27.7109338957 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.846413594114594 @@ 3 2 -108.265773326302011 @@ 3 3 -108.230933621664619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8540 % Double Excitation Contribution (+/-): 0.5509 % / 1.5950 % ||T1||/||T2|| : 6.7527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.981701 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030606 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.069828 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.031249 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052842 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.052627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0401 % Double Excitation Contribution (+/-): 0.8850 % / 2.0750 % ||T1||/||T2|| : 5.7258 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 | 6 | | -0.439982 | | 3 1 | 1 2 | 3 | | -0.867187 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | 0.037558 | | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.041043 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.059483 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.071653 | | 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.035058 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.040347 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.041431 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.055878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197018 Printed all double excitations greater than 0.034409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7340 % Double Excitation Contribution (+/-): 0.3348 % / 0.9312 % ||T1||/||T2|| : 8.8310 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 | 6 | | 0.895124 | | 3 1 | 1 2 | 3 | | -0.413759 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.026478 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.026985 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.036436 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.026101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198730 Printed all double excitations greater than 0.022504 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.600 Start vector guessed from diagonal ... selected element no.669 Start vector guessed from diagonal ... selected element no.603 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0311672424 28.0594880175 2 1.0369232802 28.2161177748 3 1.2772083899 34.7546082135 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.218124492989773 @@ 4 2 -108.212368455144130 @@ 4 3 -107.972083345492365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4899 % Double Excitation Contribution : 16.5101 % ||T1||/||T2|| : 2.2488 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 | 5 | | 0.644636 | | 3 2 | 1 1 | 3 | | 0.644637 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.159861 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.184931 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.184930 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.159861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.182746 Printed all double excitations greater than 0.081265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9815 % Double Excitation Contribution : 15.0185 % ||T1||/||T2|| : 2.3788 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 | 5 | | -0.650533 | | 3 2 | 1 1 | 3 | | 0.650532 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.164445 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.164445 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.164445 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.164445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.184371 Printed all double excitations greater than 0.077507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution : 99.9999 % ||T1||/||T2|| : 0.0009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.728517 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.683632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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 1.0194842162 27.7415767018 2 1.0363750706 28.2012002320 3 1.2772086883 34.7546163335 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.229807519227805 @@ 4 2 -108.212916664772919 @@ 4 3 -107.972083047086286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4196 % Double Excitation Contribution (+/-): 0.2886 % / 3.2917 % ||T1||/||T2|| : 5.1894 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 | 5 | | 0.693138 | | 3 2 | 1 1 | 3 | | 0.693157 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.068340 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.081054 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.081052 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.068338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3903 % Double Excitation Contribution (+/-): 0.3056 % / 4.3040 % ||T1||/||T2|| : 4.5490 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 | 5 | | -0.689194 | | 3 2 | 1 1 | 3 | | 0.689234 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.073299 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.100567 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.100562 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.073292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0021 % Double Excitation Contribution (+/-): 0.0000 % / 99.9979 % ||T1||/||T2|| : 0.0046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 2 | 1 1 | 3 | | -0.003573 | | 3 2 | 2 1 | 4 | | -0.002789 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.777031 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.628032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9991 Printed all single excitations greater than 0.000913 Printed all double excitations greater than 0.199998 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3214022152 8.7457991626 2 0.5013975171 13.6437204794 3 0.7348106863 19.9952159071 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.927889520223118 @@ 5 2 -108.747894218296196 @@ 5 3 -108.514481049060294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9118 % Double Excitation Contribution : 2.0882 % ||T1||/||T2|| : 6.8475 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 | 13 | | 0.696381 | | 7 3 | 1 1 | 16 | | -0.696381 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.035148 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.029896 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.029896 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.035148 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.032096 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.036764 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.032096 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.036764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197901 Printed all double excitations greater than 0.028901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5499 % Double Excitation Contribution : 2.4501 % ||T1||/||T2|| : 6.3099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.379978 | | 5 1 | 2 2 | 8 | | 0.207507 | | 6 2 | 1 1 | 13 | | 0.621886 | | 7 3 | 1 1 | 16 | | 0.621886 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.039904 | | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.032483 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.039904 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.032483 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037341 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8285 % Double Excitation Contribution : 5.1715 % ||T1||/||T2|| : 4.2822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.908550 | | 6 2 | 1 1 | 13 | | 0.215316 | | 7 3 | 1 1 | 16 | | 0.215316 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.046314 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069957 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.100377 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.100377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194760 Printed all double excitations greater than 0.045482 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2088221070 5.6823385862 2 0.2548870730 6.9358300727 3 0.6263579213 17.0440660494 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.040469628342777 @@ 5 2 -108.994404662413160 @@ 5 3 -108.622933814085286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5504 % Double Excitation Contribution (+/-): 0.1535 % / 0.2961 % ||T1||/||T2|| : 14.8797 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 | 13 | | 0.697972 | | 7 3 | 1 1 | 16 | | 0.697972 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.005483 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003373 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003373 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005483 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.007850 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005127 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007850 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003200 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003457 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003200 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005127 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003457 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.002730 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.005108 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | -0.002742 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.003839 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005713 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006730 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.002869 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013199 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.005059 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011605 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.002808 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002731 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004384 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.002865 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003248 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.002730 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.002869 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009981 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.011605 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010059 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.005108 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013199 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.005059 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002742 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003839 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005713 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006730 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011573 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002731 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.002808 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.002878 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003969 | | 5 5 1 5 | 4 3 1 1 | 4 17 | (-) 372 | 0.002951 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003969 | | 5 5 1 5 | 6 3 1 1 | 6 17 | (-) 374 | 0.002951 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003782 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004384 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002865 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003248 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003782 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003633 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005490 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003359 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004495 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004495 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009265 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003828 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009265 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003973 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003450 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003124 | | 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003066 | | 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.003289 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.002720 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006516 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005502 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003041 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.005728 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009493 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003990 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009262 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.002923 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009493 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003041 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008183 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003445 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003633 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005490 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009265 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004495 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003359 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009265 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003828 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003973 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003450 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004495 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003124 | | 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003066 | | 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003289 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.002720 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005728 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006516 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005502 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009493 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003041 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003990 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.009262 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009493 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003041 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008183 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.002923 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003445 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009981 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010059 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.002878 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199550 Printed all double excitations greater than 0.002682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5251 % Double Excitation Contribution (+/-): 0.1173 % / 0.3576 % ||T1||/||T2|| : 14.4761 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 | 13 | | -0.699929 | | 7 3 | 1 1 | 16 | | 0.699929 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.005159 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003558 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003558 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005159 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.007907 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005299 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007907 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003124 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | 0.003830 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003124 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005299 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003830 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011732 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003150 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002780 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003894 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005805 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006904 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013432 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.005178 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011027 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002890 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013613 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004138 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003010 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003337 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.011435 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011027 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.006042 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011732 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013432 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.005178 | | 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | -0.003723 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003150 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002780 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003894 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005805 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006904 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013613 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002920 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.002890 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | 0.003723 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003832 | | 5 5 1 5 | 4 3 1 1 | 4 17 | (-) 372 | -0.002947 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003832 | | 5 5 1 5 | 6 3 1 1 | 6 17 | (-) 374 | 0.002947 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003716 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004138 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003010 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003337 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003716 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003668 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005508 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | -0.003578 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.004230 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009273 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003977 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004192 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003602 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002992 | | 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | -0.003269 | | 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | 0.003171 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | -0.006486 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005633 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.002908 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | -0.005933 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003930 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009210 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005638 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004201 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.010368 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.003001 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003121 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004017 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003413 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | 0.003114 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003668 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005508 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004230 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003578 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009273 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003977 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004192 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003602 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002992 | | 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003269 | | 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003171 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005933 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005638 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006486 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005633 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009210 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003121 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004017 | | 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | -0.003114 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004201 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010368 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002908 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003930 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.003001 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003413 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004780 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004741 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004720 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004898 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004780 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004741 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.011435 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.002920 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006042 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004720 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.002757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5982 % Double Excitation Contribution (+/-): 0.4562 % / 0.9456 % ||T1||/||T2|| : 8.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.968464 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.047092 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.047092 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036724 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023680 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2827033382 7.6927491537 2 0.7193542867 19.5746258789 3 0.9267980178 25.2194569471 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.966588397164983 @@ 6 2 -108.529937448667653 @@ 6 3 -108.322493717591684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0352 % Double Excitation Contribution : 4.9648 % ||T1||/||T2|| : 4.3751 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 | | 0.968693 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057573 | | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054883 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.124651 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.102118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194972 Printed all double excitations greater than 0.044564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7117 % Double Excitation Contribution : 2.2883 % ||T1||/||T2|| : 6.5346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.963679 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.031000 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.044812 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.034696 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.032935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7319 % Double Excitation Contribution : 13.2681 % ||T1||/||T2|| : 2.5567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.906577 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.252698 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.160733 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.186260 Printed all double excitations greater than 0.072851 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2384005131 6.4872079569 2 0.6642357047 18.0747729655 3 0.8976302414 24.4257613775 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.010891222317198 @@ 6 2 -108.585056030721589 @@ 6 3 -108.351661493973367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7123 % Double Excitation Contribution (+/-): 0.4018 % / 0.8858 % ||T1||/||T2|| : 8.7555 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 | | 0.986580 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.023385 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.038392 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049980 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.038332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4401 % Double Excitation Contribution (+/-): 0.1243 % / 0.4356 % ||T1||/||T2|| : 13.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.949202 | | 5 2 | 2 1 | 8 | | -0.221783 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0577 % Double Excitation Contribution (+/-): 0.2748 % / 1.6674 % ||T1||/||T2|| : 7.1054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.953914 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.074549 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.046320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198048 Printed all double excitations greater than 0.027873 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2827033382 7.6927491537 2 0.7193542867 19.5746258789 3 0.9267980178 25.2194569471 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.966588397164983 @@ 7 2 -108.529937448667653 @@ 7 3 -108.322493717591684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0352 % Double Excitation Contribution : 4.9648 % ||T1||/||T2|| : 4.3751 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 | | 0.968693 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057573 | | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054883 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.102118 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.124651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194972 Printed all double excitations greater than 0.044564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7117 % Double Excitation Contribution : 2.2883 % ||T1||/||T2|| : 6.5346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.963679 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.031000 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.044812 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.034696 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.032935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7319 % Double Excitation Contribution : 13.2681 % ||T1||/||T2|| : 2.5567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.906577 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.160733 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.252698 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.186260 Printed all double excitations greater than 0.072851 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2384005131 6.4872079569 2 0.6642357047 18.0747729655 3 0.8976302414 24.4257613775 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.010891222317198 @@ 7 2 -108.585056030721589 @@ 7 3 -108.351661493973367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7123 % Double Excitation Contribution (+/-): 0.4018 % / 0.8858 % ||T1||/||T2|| : 8.7555 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 | | 0.986580 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.023385 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.038332 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049980 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.038392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4401 % Double Excitation Contribution (+/-): 0.1243 % / 0.4356 % ||T1||/||T2|| : 13.3266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.949202 | | 5 3 | 2 1 | 9 | | -0.221783 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0577 % Double Excitation Contribution (+/-): 0.2748 % / 1.6674 % ||T1||/||T2|| : 7.1054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.953914 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.074549 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.046320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.198048 Printed all double excitations greater than 0.027873 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2968718166 8.0782930626 2 0.3214018393 8.7457889341 3 1.1750967585 31.9760093798 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.952419918783775 @@ 8 2 -108.927889896115843 @@ 8 3 -108.074194976868085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3601 % Double Excitation Contribution : 1.6399 % ||T1||/||T2|| : 7.7445 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 | 6 | | -0.697205 | | 7 2 | 1 1 | 3 | | 0.697208 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010300 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010300 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007128 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007128 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006151 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007805 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006150 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007805 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015797 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010726 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015796 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010727 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.009544 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025547 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.016986 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.024005 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020296 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.009870 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014910 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014474 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.005494 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.005494 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014910 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.009543 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.007716 | | 6 2 2 3 | 3 2 1 1 | 15 6 | 130 | 0.005985 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.024002 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020296 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025549 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.007716 | | 7 2 3 3 | 2 2 1 1 | 17 6 | 132 | -0.005985 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.016986 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.009871 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014474 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007465 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007465 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005275 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007517 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011399 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.019438 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005347 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009141 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019437 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008799 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009142 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.006180 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006243 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006224 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011280 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011280 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.019551 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.019551 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006242 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007012 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006224 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005275 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007517 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011399 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005347 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009142 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009141 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019438 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.019438 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008797 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.006180 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006242 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006224 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011280 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011280 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.019550 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006242 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006224 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.019550 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007011 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006432 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016738 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.009871 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014031 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008493 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006081 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006787 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009544 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.009742 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.007891 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.016302 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006432 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005541 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006089 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009543 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.009870 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006432 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.007890 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.009742 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006433 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014031 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006081 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006786 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005540 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016738 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.016302 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006088 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.005122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9118 % Double Excitation Contribution : 2.0882 % ||T1||/||T2|| : 6.8475 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 | 6 | | 0.696367 | | 7 2 | 1 1 | 3 | | 0.696396 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.032097 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.036764 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.032101 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.036759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197901 Printed all double excitations greater than 0.028901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9431 % Double Excitation Contribution : 7.0569 % ||T1||/||T2|| : 3.6291 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 | 7 | | 0.678277 | | 7 2 | 2 1 | 4 | | 0.678241 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.084084 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.099309 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.099306 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.084087 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.062784 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.062788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.192814 Printed all double excitations greater than 0.053130 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2548868296 6.9358234491 2 0.2927363661 7.9657617289 3 1.1643936457 31.6847628659 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.994404905828176 @@ 8 2 -108.956555369330701 @@ 8 3 -108.084898089640248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5251 % Double Excitation Contribution (+/-): 0.1173 % / 0.3576 % ||T1||/||T2|| : 14.4763 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 | 6 | | 0.699925 | | 7 2 | 1 1 | 3 | | 0.699933 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005159 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005159 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003558 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003557 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003125 | | 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003830 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003124 | | 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003830 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007907 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005299 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007907 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005299 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.011257 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007766 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.013203 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009145 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.005462 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.007324 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.002921 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.005461 | | 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003832 | | 6 2 2 3 | 3 2 1 1 | 15 6 | (-) 130 | 0.002947 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.011433 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.013202 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.006042 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009143 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.011257 | | 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003831 | | 7 2 3 3 | 2 2 1 1 | 17 6 | (-) 132 | 0.002947 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007766 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.007325 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003716 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003716 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003668 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005508 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009274 | | 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003578 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003977 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004192 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003601 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.004231 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002992 | | 6 1 1 3 | 1 1 2 1 | 4 6 | (+) 240 | 0.003269 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.003171 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.006486 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.005633 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003121 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004018 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003114 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.003002 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.005933 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005638 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004721 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004200 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.010365 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009210 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002908 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003413 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003930 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003669 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005508 | | 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003578 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.004231 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003977 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009274 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004189 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003602 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002992 | | 7 1 1 2 | 2 3 1 1 | 2 7 | (+) 448 | 0.003269 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.003171 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.005933 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.006485 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.005634 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002908 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003930 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005637 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004201 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.010368 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009210 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003121 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003114 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004018 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004720 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.003001 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003413 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003149 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008261 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004898 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005805 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006904 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.004138 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003010 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003337 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004780 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004742 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003405 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (+) 612 | -0.002780 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.003894 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006178 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003149 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003039 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004780 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004741 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004898 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.011435 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.006042 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003150 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (+) 672 | -0.002779 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.003894 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003405 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003150 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005805 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006904 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003010 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003337 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008260 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.002921 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006177 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003039 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.004137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.002757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3540 % Double Excitation Contribution (+/-): 0.1435 % / 0.5025 % ||T1||/||T2|| : 12.4015 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 | 6 | | 0.700659 | | 7 2 | 1 1 | 3 | | -0.700647 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.018273 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.018273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2710 % Double Excitation Contribution (+/-): 0.2890 % / 1.4400 % ||T1||/||T2|| : 7.5391 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 | 7 | | 0.695669 | | 7 2 | 2 1 | 4 | | 0.695682 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.036536 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.044190 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.044192 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.036535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026298 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.2492917353828545 Iter. 1: Coupled cluster CCSD energy : -109.1969952872836274 Iter. 2: Coupled cluster CCSD energy : -109.2144386215641703 Iter. 3: Coupled cluster CCSD energy : -109.2185187701259252 Iter. 4: Coupled cluster CCSD energy : -109.2205982772387216 Iter. 5: Coupled cluster CCSD energy : -109.2209062870530687 Iter. 6: Coupled cluster CCSD energy : -109.2209494719802478 Iter. 7: Coupled cluster CCSD energy : -109.2209616790268285 Iter. 8: Coupled cluster CCSD energy : -109.2209619008528421 Iter. 9: Coupled cluster CCSD energy : -109.2209616280531037 Iter. 10: Coupled cluster CCSD energy : -109.2209615465969677 Iter. 11: Coupled cluster CCSD energy : -109.2209615483650111 CCSD energy converged to within 0.10D-07 is -109.220961548365 Final 2-norm of the CC vector function: 8.05303025D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8677295498 Total RSTAR energy: -109.2492917354 Total CCSD energy: -109.2209615484 +--------------------------------------------+ ! 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: 1001 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 0.5163824728 14.0514818673 2 0.5845210482 15.9056268218 3 0.6647035621 18.0875040137 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.704579075542654 @@ 1 2 -108.636440500147842 @@ 1 3 -108.556257986277188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6131 % Double Excitation Contribution : 99.3869 % ||T1||/||T2|| : 0.0785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.045971 | | 2 2 | 2 1 | 12 | | -0.017793 | | 3 3 | 1 1 | 13 | | 0.045971 | | 3 3 | 2 1 | 14 | | -0.017793 | | 5 5 | 1 1 | 15 | | -0.032233 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.383466 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.383466 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.782547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.015660 Printed all double excitations greater than 0.199386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9056 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 | 13 13 | 511 | 0.283466 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.566925 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.283461 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.283465 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.566926 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.283463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2857 % Double Excitation Contribution : 99.7143 % ||T1||/||T2|| : 0.0535 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 | 11 | | -0.035162 | | 2 2 | 2 1 | 12 | | 0.012902 | | 3 3 | 1 1 | 13 | | 0.035161 | | 3 3 | 2 1 | 14 | | -0.012903 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.681951 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.681946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.010690 Printed all double excitations greater than 0.199714 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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 0.7182729292 19.5452006429 2 0.7951055921 21.6359237553 3 0.9463335991 25.7510471567 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.502688619206808 @@ 1 2 -108.425855956222790 @@ 1 3 -108.274627949236773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7536 % Double Excitation Contribution (+/-): 83.1173 % / 6.1291 % ||T1||/||T2|| : 0.3471 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 | 11 | | -0.208304 | | 3 3 | 1 1 | 13 | | -0.208304 | | 5 5 | 1 1 | 15 | | -0.108134 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.884230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.065585 Printed all double excitations greater than 0.188941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2553 % Double Excitation Contribution (+/-): 0.5023 % / 4.2424 % ||T1||/||T2|| : 4.4807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.944913 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.079407 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.079407 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.094495 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.094495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.195198 Printed all double excitations greater than 0.043565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3509 % Double Excitation Contribution (+/-): 0.8619 % / 4.7871 % ||T1||/||T2|| : 4.0868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.609743 | | 1 1 | 2 2 | 7 | | 0.437843 | | 2 2 | 1 1 | 11 | | 0.387722 | | 3 3 | 1 1 | 13 | | 0.387722 | | 5 5 | 2 1 | 16 | | 0.255830 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.082315 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.082315 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.106137 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.106137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194269 Printed all double excitations greater than 0.047535 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.4654670962 12.6660039931 2 0.6443465767 17.5335622637 3 0.6952219055 18.9179503817 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.755494452116551 @@ 2 2 -108.576614971638833 @@ 2 3 -108.525739642867705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.2489 % Double Excitation Contribution : 29.7511 % ||T1||/||T2|| : 1.5366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.830962 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.410602 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.175617 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.234079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.167629 Printed all double excitations greater than 0.109089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4602 % Double Excitation Contribution : 78.5398 % ||T1||/||T2|| : 0.5227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.457579 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.464764 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.269690 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.658983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.092650 Printed all double excitations greater than 0.177245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4683 % Double Excitation Contribution : 96.5317 % ||T1||/||T2|| : 0.1895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.053054 | | 6 5 | 1 1 | 11 | | -0.172189 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.472776 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.214243 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.802769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.037247 Printed all double excitations greater than 0.196501 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.3934016627 10.7050037931 2 0.5534199118 15.0593218502 3 0.6171779764 16.7942670420 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.827559885643879 @@ 2 2 -108.667541636536072 @@ 2 3 -108.603783571954878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9557 % Double Excitation Contribution (+/-): 0.1802 % / 2.8642 % ||T1||/||T2|| : 5.6434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.976509 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.036473 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051328 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.106809 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.065826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6946 % Double Excitation Contribution (+/-): 15.5798 % / 82.7256 % ||T1||/||T2|| : 0.1313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.027278 | | 2 1 | 1 2 | 3 | | 0.101494 | | 2 1 | 2 2 | 4 | | -0.034159 | | 4 3 | 1 1 | 10 | | 0.027291 | | 6 5 | 1 1 | 11 | | 0.057522 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.598438 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.385319 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.650262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.026035 Printed all double excitations greater than 0.198298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3834 % Double Excitation Contribution (+/-): 38.8052 % / 53.8114 % ||T1||/||T2|| : 0.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.267835 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.609818 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.549584 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.453731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.054345 Printed all double excitations greater than 0.192475 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.4654670973 12.6660040205 2 0.6443465752 17.5335622233 3 0.6952219058 18.9179503890 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.755494451109442 @@ 3 2 -108.576614973121281 @@ 3 3 -108.525739642598282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.2489 % Double Excitation Contribution : 29.7511 % ||T1||/||T2|| : 1.5366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.830962 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.175618 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.410602 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.234079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.167629 Printed all double excitations greater than 0.109089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.4602 % Double Excitation Contribution : 78.5398 % ||T1||/||T2|| : 0.5227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.457579 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.464725 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.659021 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.269652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.092650 Printed all double excitations greater than 0.177245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4683 % Double Excitation Contribution : 96.5317 % ||T1||/||T2|| : 0.1896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.053055 | | 7 5 | 1 1 | 11 | | -0.172189 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.214407 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.472941 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.802604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.037247 Printed all double excitations greater than 0.196501 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.3934016611 10.7050037484 2 0.5534199064 15.0593217029 3 0.6171779870 16.7942673303 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.827559887287734 @@ 3 2 -108.667541641950962 @@ 3 3 -108.603783561360729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9557 % Double Excitation Contribution (+/-): 0.1802 % / 2.8642 % ||T1||/||T2|| : 5.6434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.976509 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.106810 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.036473 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051327 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.065825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6946 % Double Excitation Contribution (+/-): 15.5798 % / 82.7256 % ||T1||/||T2|| : 0.1313 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 | 8 | | -0.027288 | | 3 1 | 1 2 | 3 | | -0.101494 | | 3 1 | 2 2 | 4 | | 0.034159 | | 4 2 | 1 1 | 5 | | -0.027281 | | 7 5 | 1 1 | 11 | | -0.057523 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.598561 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.385320 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.650140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.026035 Printed all double excitations greater than 0.198298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3834 % Double Excitation Contribution (+/-): 38.8052 % / 53.8114 % ||T1||/||T2|| : 0.2823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.267836 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.549333 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.609817 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.453981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.054345 Printed all double excitations greater than 0.192475 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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 0.5845212390 15.9056320127 2 0.6647031329 18.0874923345 3 0.6698090024 18.2264301124 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.636440309387822 @@ 4 2 -108.556258415478581 @@ 4 3 -108.551152545936489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9056 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493077 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493077 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493077 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1459 % Double Excitation Contribution : 99.8541 % ||T1||/||T2|| : 0.0382 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 | 5 | | -0.025131 | | 2 3 | 2 1 | 6 | | 0.009221 | | 3 2 | 1 1 | 3 | | -0.025131 | | 3 2 | 2 1 | 4 | | 0.009221 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.436927 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.538118 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.538118 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.436927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.007641 Printed all double excitations greater than 0.199854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9804 % Double Excitation Contribution : 99.0196 % ||T1||/||T2|| : 0.0995 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 | 5 | | 0.061629 | | 2 3 | 2 1 | 6 | | -0.022245 | | 3 2 | 1 1 | 3 | | 0.061629 | | 3 2 | 2 1 | 4 | | -0.022245 | | 4 1 | 1 2 | 2 | | 0.032535 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.222276 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.821046 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.307521 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.307521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.019803 Printed all double excitations greater than 0.199017 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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 0.5158009371 14.0356574764 2 0.5749686830 15.6456937410 3 0.6466900432 17.5973312298 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.705160611222325 @@ 4 2 -108.645992865394945 @@ 4 3 -108.574271505181997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1701 % Double Excitation Contribution (+/-): 0.0496 % / 99.7803 % ||T1||/||T2|| : 0.0413 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 | 5 | | 0.028082 | | 3 2 | 1 1 | 3 | | 0.028082 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484220 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.497341 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497341 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.008248 Printed all double excitations greater than 0.199830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6222 % Double Excitation Contribution (+/-): 0.1254 % / 99.2524 % ||T1||/||T2|| : 0.0791 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 | 5 | | -0.053141 | | 2 3 | 2 1 | 6 | | 0.016936 | | 3 2 | 1 1 | 3 | | 0.053142 | | 3 2 | 2 1 | 4 | | -0.016935 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.472739 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.505293 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.505292 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.472740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.015776 Printed all double excitations greater than 0.199377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1151 % Double Excitation Contribution (+/-): 0.5949 % / 99.2899 % ||T1||/||T2|| : 0.0340 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 | 5 | | -0.021899 | | 2 3 | 2 1 | 6 | | 0.009805 | | 3 2 | 1 1 | 3 | | 0.021897 | | 3 2 | 2 1 | 4 | | -0.009810 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.275869 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.932963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.006787 Printed all double excitations greater than 0.199885 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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 0.2970933007 8.0843199503 2 0.5003344880 13.6147939869 3 0.7458842368 20.2965425435 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.923868247711667 @@ 5 2 -108.720627060350736 @@ 5 3 -108.475077311573784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4418 % Double Excitation Contribution : 3.5582 % ||T1||/||T2|| : 5.2062 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 | 13 | | 0.690629 | | 7 3 | 1 1 | 16 | | -0.690629 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040211 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.047771 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.038498 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.047771 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.038498 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040211 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.055562 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.052958 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.055562 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.052958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8406 % Double Excitation Contribution : 3.1594 % ||T1||/||T2|| : 5.5364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.409393 | | 5 1 | 2 2 | 8 | | 0.225405 | | 6 2 | 1 1 | 13 | | 0.605630 | | 7 3 | 1 1 | 16 | | 0.605630 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.038445 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.038445 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.054466 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.054466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1696 % Double Excitation Contribution : 6.8304 % ||T1||/||T2|| : 3.6933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.882573 | | 6 2 | 1 1 | 13 | | 0.235802 | | 7 3 | 1 1 | 16 | | 0.235802 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.052748 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.067172 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.091343 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.091343 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077816 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.060907 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077816 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.060907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.193049 Printed all double excitations greater than 0.052270 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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 0.1737016432 4.7266621500 2 0.2302740853 6.2660766075 3 0.6152411755 16.7415640086 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.047259905202893 @@ 5 2 -108.990687463107960 @@ 5 3 -108.605720372856510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5036 % Double Excitation Contribution (+/-): 0.1399 % / 0.3565 % ||T1||/||T2|| : 14.1584 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 | 13 | | 0.697562 | | 7 3 | 1 1 | 16 | | 0.697562 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014539 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4500 % Double Excitation Contribution (+/-): 0.0797 % / 0.4703 % ||T1||/||T2|| : 13.4474 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 | 13 | | -0.699448 | | 7 3 | 1 1 | 16 | | 0.699448 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015204 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9442 % Double Excitation Contribution (+/-): 0.2294 % / 1.8264 % ||T1||/||T2|| : 6.9024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.959084 | | 5 1 | 2 2 | 8 | | -0.218950 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044776 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044776 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.057949 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.057949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197934 Printed all double excitations greater than 0.028676 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.2776837611 7.5561595130 2 0.6882512694 18.7282697251 3 0.7770206659 21.1438078781 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.943277787234067 @@ 6 2 -108.532710278947263 @@ 6 3 -108.443940882494189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1686 % Double Excitation Contribution : 5.8314 % ||T1||/||T2|| : 4.0185 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 | | 0.963972 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054744 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.150023 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.090507 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4314 % Double Excitation Contribution : 7.5686 % ||T1||/||T2|| : 3.4946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.920985 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174265 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090109 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.192282 Printed all double excitations greater than 0.055022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.4850 % Double Excitation Contribution : 55.5150 % ||T1||/||T2|| : 0.8952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.248031 | | 6 1 | 1 1 | 1 | | 0.595664 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.536368 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.185910 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.427104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.133394 Printed all double excitations greater than 0.149017 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.2293472554 6.2408562851 2 0.6364864946 17.3196785490 3 0.7443984350 20.2561118209 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.991614292930038 @@ 6 2 -108.584475053766653 @@ 6 3 -108.476563113333810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.2206 % / 1.0140 % ||T1||/||T2|| : 8.9442 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 | | 0.986203 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022479 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034014 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.053746 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.027501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7289 % Double Excitation Contribution (+/-): 0.1203 % / 1.1509 % ||T1||/||T2|| : 8.8130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.943524 | | 5 2 | 2 1 | 8 | | -0.233157 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.055190 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.047575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3934 % Double Excitation Contribution (+/-): 9.3941 % / 59.2124 % ||T1||/||T2|| : 0.6765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.540824 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.440825 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.296689 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.590881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.112060 Printed all double excitations greater than 0.165658 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.2776837611 7.5561595130 2 0.6882512694 18.7282697251 3 0.7770206659 21.1438078781 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.943277787234067 @@ 7 2 -108.532710278947263 @@ 7 3 -108.443940882494189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1686 % Double Excitation Contribution : 5.8314 % ||T1||/||T2|| : 4.0185 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 | | 0.963972 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054744 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.090507 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.150023 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4314 % Double Excitation Contribution : 7.5686 % ||T1||/||T2|| : 3.4946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.920985 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174265 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063156 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.090109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.192282 Printed all double excitations greater than 0.055022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.4850 % Double Excitation Contribution : 55.5150 % ||T1||/||T2|| : 0.8952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.248031 | | 7 1 | 1 1 | 1 | | 0.595664 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.185910 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.536368 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.427104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.133394 Printed all double excitations greater than 0.149017 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.2293472554 6.2408562851 2 0.6364864946 17.3196785490 3 0.7443984350 20.2561118209 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.991614292930038 @@ 7 2 -108.584475053766653 @@ 7 3 -108.476563113333810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7654 % Double Excitation Contribution (+/-): 0.2206 % / 1.0140 % ||T1||/||T2|| : 8.9442 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 | | 0.986203 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022479 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.027501 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.053746 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7289 % Double Excitation Contribution (+/-): 0.1203 % / 1.1509 % ||T1||/||T2|| : 8.8130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.943524 | | 5 3 | 2 1 | 9 | | -0.233157 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.055190 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.047575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3934 % Double Excitation Contribution (+/-): 9.3941 % / 59.2124 % ||T1||/||T2|| : 0.6765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.540824 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.296689 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.440825 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.590881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.112060 Printed all double excitations greater than 0.165658 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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 0.2780928505 7.5672914011 2 0.2970931485 8.0843158090 3 0.9643522152 26.2413586402 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.942868697861428 @@ 8 2 -108.923868399902190 @@ 8 3 -108.256609333213078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7575 % Double Excitation Contribution : 2.2425 % ||T1||/||T2|| : 6.6025 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 | 6 | | -0.694738 | | 7 2 | 1 1 | 3 | | 0.694737 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010992 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010992 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007333 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007333 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006609 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006609 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015239 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009763 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015239 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009763 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012130 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006717 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.027542 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.015632 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.025177 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020323 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014046 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016586 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015505 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016586 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012130 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006717 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.007378 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.025177 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020323 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.027542 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.007378 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.015632 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014046 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015505 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.008139 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.008139 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008783 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012643 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021872 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007563 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011877 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021872 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008909 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007340 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011877 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007755 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006885 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006905 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006413 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013588 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013588 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023320 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023321 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006905 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009279 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006413 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006277 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008783 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012643 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007562 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011877 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011877 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021872 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021872 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008909 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007340 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007755 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006885 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006905 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006413 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013588 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013588 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023320 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006905 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006413 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023321 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009279 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006277 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.006096 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006727 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006323 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020538 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006717 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014046 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015327 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009529 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007145 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007558 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012130 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012925 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.017576 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.015290 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008846 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019457 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.012885 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012130 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.006097 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006717 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014046 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.015290 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.012885 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012925 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008846 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.017576 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006727 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006323 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015327 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007146 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007558 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020537 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019457 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.005990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4417 % Double Excitation Contribution : 3.5583 % ||T1||/||T2|| : 5.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.690629 | | 7 2 | 1 1 | 3 | | 0.690630 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.055580 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.052956 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.055581 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.052956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0479 % Double Excitation Contribution : 99.9521 % ||T1||/||T2|| : 0.0219 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 | 6 | | -0.013650 | | 6 3 | 2 1 | 7 | | 0.007207 | | 7 2 | 1 1 | 3 | | 0.013649 | | 7 2 | 2 1 | 4 | | -0.007207 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683950 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.683947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.004379 Printed all double excitations greater than 0.199952 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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 0.2302744844 6.2660874689 2 0.2655498563 7.2259791657 3 0.7806172274 21.2416752946 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.990687063958021 @@ 8 2 -108.955411692099915 @@ 8 3 -108.440344321006577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4501 % Double Excitation Contribution (+/-): 0.0797 % / 0.4703 % ||T1||/||T2|| : 13.4475 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 | 6 | | 0.699447 | | 7 2 | 1 1 | 3 | | 0.699448 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015199 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0547 % Double Excitation Contribution (+/-): 0.0995 % / 0.8458 % ||T1||/||T2|| : 10.2363 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 | 6 | | 0.699223 | | 7 2 | 1 1 | 3 | | -0.699224 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.027794 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026620 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.027794 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4158 % Double Excitation Contribution (+/-): 0.3336 % / 98.2506 % ||T1||/||T2|| : 0.1198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.056233 | | 8 1 | 1 2 | 2 | | -0.104271 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690948 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.023798 Printed all double excitations greater than 0.198579 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.2209615483650111 Iter. 1: Coupled cluster CC3 energy : -109.2439838064220936 Iter. 2: Coupled cluster CC3 energy : -109.2400192372874415 Iter. 3: Coupled cluster CC3 energy : -109.2408457866999782 Iter. 4: Coupled cluster CC3 energy : -109.2409424217670733 Iter. 5: Coupled cluster CC3 energy : -109.2409810630203992 Iter. 6: Coupled cluster CC3 energy : -109.2409998178115274 Iter. 7: Coupled cluster CC3 energy : -109.2410055846078905 Iter. 8: Coupled cluster CC3 energy : -109.2410069463859799 Iter. 9: Coupled cluster CC3 energy : -109.2410069785647835 Iter. 10: Coupled cluster CC3 energy : -109.2410069830874022 CC3 energy converged to within 0.10D-07 is -109.241006983087 Final 2-norm of the CC vector function: 5.74957014D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8677295498 Total RSTAR energy: -109.2209615484 Total CC3 energy: -109.2410069831 +--------------------------------------------+ ! 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: 1001 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= 0.664704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4491668570 12.2224519206 2 0.5258688835 14.3096202338 3 0.5716783479 15.5561591700 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.791840126072501 @@ 1 2 -108.715138099557294 @@ 1 3 -108.669328635157925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4369 % Double Excitation Contribution : 99.5631 % ||T1||/||T2|| : 0.0662 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 | 11 | | 0.039982 | | 2 2 | 2 1 | 12 | | -0.015923 | | 3 3 | 1 1 | 13 | | 0.039982 | | 3 3 | 2 1 | 14 | | -0.015923 | | 5 5 | 1 1 | 15 | | -0.020706 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379056 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379056 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.013219 Printed all double excitations greater than 0.199563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3096 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 | 13 13 | 511 | 0.283584 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.567186 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.283584 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.283592 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.567198 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.283592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2429 % Double Excitation Contribution : 99.7571 % ||T1||/||T2|| : 0.0493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.039418 | | 2 2 | 1 1 | 11 | | -0.017233 | | 3 3 | 1 1 | 13 | | 0.017233 | | 5 5 | 4 1 | 18 | | -0.011669 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.598953 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.598952 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.289282 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.289283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.009858 Printed all double excitations greater than 0.199757 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451386 12.282824 2 0.527836 14.363142 3 0.575452 15.658854 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= 0.575452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451302 12.280550 2 0.527759 14.361042 3 0.575305 15.654841 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= 0.575305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451305 12.280639 2 0.527762 14.361124 3 0.575310 15.654992 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.665696598084594 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4419 % Double Excitation Contribution : 99.5581 % ||T1||/||T2|| : 0.0666 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 | 11 | | 0.040176 | | 2 2 | 2 1 | 12 | | -0.015989 | | 3 3 | 1 1 | 13 | | 0.040176 | | 3 3 | 2 1 | 14 | | -0.015989 | | 5 5 | 1 1 | 15 | | -0.021082 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379129 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379129 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.013295 Printed all double excitations greater than 0.199558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3611 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 | 13 13 | 511 | 0.283578 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.567170 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.283578 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.283585 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.567176 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.283585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2490 % Double Excitation Contribution : 99.7510 % ||T1||/||T2|| : 0.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.039580 | | 2 2 | 1 1 | 11 | | -0.017771 | | 3 3 | 1 1 | 13 | | 0.017771 | | 5 5 | 4 1 | 18 | | -0.011940 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.597952 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.597951 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.289803 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.289803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.009980 Printed all double excitations greater than 0.199751 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452391 12.310186 2 0.528727 14.387402 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= 0.528727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452370 12.309620 2 0.528708 14.386879 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.712298898352344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4441 % Double Excitation Contribution : 99.5559 % ||T1||/||T2|| : 0.0668 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 | 11 | | 0.040269 | | 2 2 | 2 1 | 12 | | -0.016017 | | 3 3 | 1 1 | 13 | | 0.040269 | | 3 3 | 2 1 | 14 | | -0.016017 | | 5 5 | 1 1 | 15 | | -0.021224 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379151 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379151 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.013329 Printed all double excitations greater than 0.199555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3869 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 | 13 13 | 511 | 0.283577 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.567160 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.283577 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.283581 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.567164 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.283581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454053 12.355402 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454018 12.354458 Converged root to diff. 0.000035 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.786989008734324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4480 % Double Excitation Contribution : 99.5520 % ||T1||/||T2|| : 0.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.040415 | | 2 2 | 2 1 | 12 | | -0.016059 | | 3 3 | 1 1 | 13 | | 0.040415 | | 3 3 | 2 1 | 14 | | -0.016059 | | 5 5 | 1 1 | 15 | | -0.021538 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.379187 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.379187 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.787268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.013387 Printed all double excitations greater than 0.199551 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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= 0.946334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6262572159 17.0413257168 2 0.7804204628 21.2363210597 3 0.8807337872 23.9659854689 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.614749767161683 @@ 1 2 -108.460586520246750 @@ 1 3 -108.360273195934667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1773 % Double Excitation Contribution (+/-): 90.1625 % / 6.6602 % ||T1||/||T2|| : 0.1812 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 | 11 | | -0.102221 | | 2 2 | 2 1 | 12 | | 0.048650 | | 3 3 | 1 1 | 13 | | -0.102221 | | 3 3 | 2 1 | 14 | | 0.048650 | | 5 5 | 1 1 | 15 | | -0.074645 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.919952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.035650 Printed all double excitations greater than 0.196797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1307 % Double Excitation Contribution (+/-): 0.5045 % / 11.3649 % ||T1||/||T2|| : 2.7249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.909052 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.109632 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.109632 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.189774 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.189774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.187756 Printed all double excitations greater than 0.068904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.2366 % Double Excitation Contribution (+/-): 1.8166 % / 58.9468 % ||T1||/||T2|| : 0.8036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.216074 | | 5 5 | 1 1 | 15 | | 0.553920 | | 5 5 | 2 1 | 16 | | -0.171223 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.191140 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.191140 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.481650 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.481650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.125278 Printed all double excitations greater than 0.155902 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= 0.880734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.446634 12.153529 2 0.628786 17.110127 3 0.781009 21.252336 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= 0.781009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449263 12.225069 2 0.632388 17.208144 3 0.781830 21.274666 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= 0.781830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449242 12.224499 2 0.632362 17.207438 3 0.781831 21.274716 Converged root to diff. -0.000002 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.459175536000444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1392 % Double Excitation Contribution (+/-): 0.0487 % / 99.8122 % ||T1||/||T2|| : 0.0373 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 | 11 | | 0.025358 | | 3 3 | 1 1 | 13 | | -0.025359 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.982320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.007461 Printed all double excitations greater than 0.199861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4782 % Double Excitation Contribution (+/-): 89.8960 % / 6.6258 % ||T1||/||T2|| : 0.1898 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 | 11 | | -0.108858 | | 2 2 | 2 1 | 12 | | 0.049459 | | 3 3 | 1 1 | 13 | | -0.108863 | | 3 3 | 2 1 | 14 | | 0.049461 | | 5 5 | 1 1 | 15 | | -0.074836 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.918628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.037300 Printed all double excitations greater than 0.196491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9765 % Double Excitation Contribution (+/-): 0.4942 % / 10.5293 % ||T1||/||T2|| : 2.8410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.913422 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.107526 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.107487 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.180490 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.180512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.188655 Printed all double excitations greater than 0.066403 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= 0.632362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452876 12.323383 2 0.637286 17.341425 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= 0.637286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452762 12.320269 2 0.637133 17.337275 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= 0.637133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452765 12.320366 2 0.637137 17.337392 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.603869531608453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1411 % Double Excitation Contribution (+/-): 0.0486 % / 99.8103 % ||T1||/||T2|| : 0.0376 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 | 11 | | 0.025543 | | 3 3 | 1 1 | 13 | | -0.025543 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.982258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.007513 Printed all double excitations greater than 0.199859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7297 % Double Excitation Contribution (+/-): 89.6692 % / 6.6012 % ||T1||/||T2|| : 0.1968 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 | 11 | | -0.114048 | | 2 2 | 2 1 | 12 | | 0.050096 | | 3 3 | 1 1 | 13 | | -0.114048 | | 3 3 | 2 1 | 14 | | 0.050097 | | 5 5 | 1 1 | 15 | | -0.075235 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.917499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.038625 Printed all double excitations greater than 0.196235 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456818 12.430642 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456733 12.428343 Converged root to diff. 0.000085 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.784273782786968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1428 % Double Excitation Contribution (+/-): 0.0486 % / 99.8086 % ||T1||/||T2|| : 0.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.025706 | | 3 3 | 1 1 | 13 | | -0.025706 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.982198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.007558 Printed all double excitations greater than 0.199857 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.695222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4342194148 11.8157113285 2 0.5529053188 15.0453190619 3 0.5694692520 15.4960466121 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.806787568254137 @@ 2 2 -108.688101664277980 @@ 2 3 -108.671537731082168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.7957 % Double Excitation Contribution : 53.2043 % ||T1||/||T2|| : 0.9378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.677022 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.551244 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.220016 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.367920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.136815 Printed all double excitations greater than 0.145883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0442 % Double Excitation Contribution : 99.9558 % ||T1||/||T2|| : 0.0210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.014865 | | 4 3 | 1 1 | 10 | | 0.014864 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492717 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492715 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492714 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.004204 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7210 % Double Excitation Contribution : 60.2790 % ||T1||/||T2|| : 0.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.625046 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.186976 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.393030 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.595914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.126049 Printed all double excitations greater than 0.155279 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= 0.569469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436492 11.877546 2 0.557072 15.158710 3 0.572798 15.586639 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= 0.572798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436432 11.875925 2 0.556967 15.155838 3 0.572722 15.584568 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.668284615409632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.1686 % Double Excitation Contribution : 51.8314 % ||T1||/||T2|| : 0.9640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.686994 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.544179 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217777 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.361145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.138807 Printed all double excitations greater than 0.143988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0448 % Double Excitation Contribution : 99.9552 % ||T1||/||T2|| : 0.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.014968 | | 4 3 | 1 1 | 10 | | 0.014968 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492646 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492646 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492646 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.004234 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9537 % Double Excitation Contribution : 61.0463 % ||T1||/||T2|| : 0.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.619005 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.208726 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.383789 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.601429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.124826 Printed all double excitations greater than 0.156264 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= 0.556967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436699 11.883193 2 0.557466 15.169420 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= 0.557466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436691 11.882960 2 0.557450 15.168993 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.683556731843922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3257 % Double Excitation Contribution : 51.6743 % ||T1||/||T2|| : 0.9671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.688125 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.543369 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217486 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.360384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.139033 Printed all double excitations greater than 0.143770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0449 % Double Excitation Contribution : 99.9551 % ||T1||/||T2|| : 0.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | 0.014980 | | 4 3 | 1 1 | 10 | | 0.014980 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492640 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492640 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492640 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.004237 Printed all double excitations greater than 0.199955 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438617 11.935371 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438587 11.934571 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.802419570117536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.5176 % Double Excitation Contribution : 50.4824 % ||T1||/||T2|| : 0.9904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.696651 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.537156 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.215620 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.354315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.140737 Printed all double excitations greater than 0.142102 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 0.617178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3874956674 10.5442934847 2 0.4672560414 12.7146836670 3 0.5214837761 14.1902953899 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.853511315709412 @@ 2 2 -108.773750941684924 @@ 2 3 -108.719523207017005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0907 % Double Excitation Contribution (+/-): 0.1662 % / 5.7432 % ||T1||/||T2|| : 3.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.961967 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.162885 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.127633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194001 Printed all double excitations greater than 0.048618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2785 % Double Excitation Contribution (+/-): 20.0745 % / 77.6470 % ||T1||/||T2|| : 0.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.083598 | | 6 5 | 1 1 | 11 | | 0.114090 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.605196 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.439050 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.592219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.030189 Printed all double excitations greater than 0.197708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1620 % Double Excitation Contribution (+/-): 32.8720 % / 45.9661 % ||T1||/||T2|| : 0.5181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.455565 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.563865 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.456776 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.475996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.092004 Printed all double excitations greater than 0.177582 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= 0.521484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388017 10.558491 2 0.470478 12.802345 3 0.525063 14.287704 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= 0.525063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388013 10.558377 2 0.470360 12.799150 3 0.524935 14.284197 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= 0.524935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388013 10.558380 2 0.470364 12.799262 3 0.524939 14.284323 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.716067768482731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2793 % Double Excitation Contribution (+/-): 0.1678 % / 5.5529 % ||T1||/||T2|| : 4.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.962939 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.159909 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.124230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194195 Printed all double excitations greater than 0.047836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2373 % Double Excitation Contribution (+/-): 19.7298 % / 78.0329 % ||T1||/||T2|| : 0.1513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.084212 | | 6 5 | 1 1 | 11 | | 0.111817 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.604832 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.435204 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.596928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.029916 Printed all double excitations greater than 0.197750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1498 % Double Excitation Contribution (+/-): 33.3358 % / 46.5144 % ||T1||/||T2|| : 0.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.444526 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.567744 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.463550 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.475513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.089777 Printed all double excitations greater than 0.178718 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= 0.470364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388278 10.565583 2 0.472104 12.846592 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= 0.472104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388280 10.565643 2 0.472050 12.845138 Converged root to diff. 0.000053 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.768956815156301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3774 % Double Excitation Contribution (+/-): 0.1690 % / 5.4536 % ||T1||/||T2|| : 4.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.963443 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.158344 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.122391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194296 Printed all double excitations greater than 0.047424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2167 % Double Excitation Contribution (+/-): 19.5501 % / 78.2331 % ||T1||/||T2|| : 0.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.084585 | | 6 5 | 1 1 | 11 | | 0.110597 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.604736 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.433184 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.599309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.029777 Printed all double excitations greater than 0.197771 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388681 10.576543 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388681 10.576557 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.852325657526251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5143 % Double Excitation Contribution (+/-): 0.1708 % / 5.3149 % ||T1||/||T2|| : 4.1508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.964148 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.156089 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.119892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194437 Printed all double excitations greater than 0.046843 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.695222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4342194975 11.8157135789 2 0.5694695969 15.4960559965 3 0.6093762979 16.5819725701 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.806787485552491 @@ 3 2 -108.671537386211668 @@ 3 3 -108.631630685206403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.7958 % Double Excitation Contribution : 53.2042 % ||T1||/||T2|| : 0.9378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.677022 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.220018 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.551243 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.367920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.136815 Printed all double excitations greater than 0.145882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.7209 % Double Excitation Contribution : 60.2791 % ||T1||/||T2|| : 0.8118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.625045 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.187006 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.595883 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.393062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.126049 Printed all double excitations greater than 0.155279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4570 % Double Excitation Contribution : 92.5430 % ||T1||/||T2|| : 0.2839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | -0.267300 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.263010 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.463125 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.777328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.054615 Printed all double excitations greater than 0.192399 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= 0.609376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435801 11.858748 2 0.555791 15.123848 3 0.571770 15.558652 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= 0.571770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436453 11.876485 2 0.556999 15.156720 3 0.572739 15.585008 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= 0.572739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436434 11.875972 2 0.556968 15.155882 3 0.572722 15.584561 Converged root to diff. 0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.668284876215665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.1671 % Double Excitation Contribution : 51.8329 % ||T1||/||T2|| : 0.9640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.686982 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217774 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.544201 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.361148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.138805 Printed all double excitations greater than 0.143990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0448 % Double Excitation Contribution : 99.9552 % ||T1||/||T2|| : 0.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.014971 | | 4 2 | 1 1 | 5 | | 0.014971 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.492647 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.492648 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492642 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.492650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.004234 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9456 % Double Excitation Contribution : 61.0544 % ||T1||/||T2|| : 0.7987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.618942 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.208592 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.601440 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.383964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.124813 Printed all double excitations greater than 0.156275 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= 0.556968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436699 11.883189 2 0.557466 15.169418 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= 0.557466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.436691 11.882957 2 0.557450 15.168992 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.683556761704978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3254 % Double Excitation Contribution : 51.6746 % ||T1||/||T2|| : 0.9671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.688123 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217487 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.543371 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.360385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.139033 Printed all double excitations greater than 0.143770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0449 % Double Excitation Contribution : 99.9551 % ||T1||/||T2|| : 0.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.014981 | | 4 2 | 1 1 | 5 | | 0.014981 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.492640 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.492641 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492635 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.492643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.004237 Printed all double excitations greater than 0.199955 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.436691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438617 11.935371 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438587 11.934571 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.802419569339548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.5176 % Double Excitation Contribution : 50.4824 % ||T1||/||T2|| : 0.9904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.696651 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215620 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.537156 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.354315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.140737 Printed all double excitations greater than 0.142102 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 0.617178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3874956668 10.5442934701 2 0.4672560417 12.7146836742 3 0.5214837761 14.1902953897 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.853511316246099 @@ 3 2 -108.773750941419962 @@ 3 3 -108.719523207024437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0907 % Double Excitation Contribution (+/-): 0.1662 % / 5.7432 % ||T1||/||T2|| : 3.9903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.961967 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.162881 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.127638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194001 Printed all double excitations greater than 0.048618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2785 % Double Excitation Contribution (+/-): 20.0745 % / 77.6470 % ||T1||/||T2|| : 0.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.083598 | | 7 5 | 1 1 | 11 | | -0.114090 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.605251 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.439050 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.592164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.030189 Printed all double excitations greater than 0.197708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1620 % Double Excitation Contribution (+/-): 32.8720 % / 45.9661 % ||T1||/||T2|| : 0.5181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.455565 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.456512 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.563865 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.476261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.092004 Printed all double excitations greater than 0.177582 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= 0.521484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388017 10.558491 2 0.470478 12.802345 3 0.525063 14.287704 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= 0.525063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388013 10.558377 2 0.470360 12.799150 3 0.524935 14.284197 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= 0.524935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388013 10.558380 2 0.470364 12.799262 3 0.524939 14.284323 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.716067765643785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2793 % Double Excitation Contribution (+/-): 0.1678 % / 5.5529 % ||T1||/||T2|| : 4.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.962939 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.159908 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.124231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194195 Printed all double excitations greater than 0.047836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2374 % Double Excitation Contribution (+/-): 19.7298 % / 78.0329 % ||T1||/||T2|| : 0.1513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.084212 | | 7 5 | 1 1 | 11 | | -0.111817 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.604863 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.435204 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.596897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.029916 Printed all double excitations greater than 0.197750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1498 % Double Excitation Contribution (+/-): 33.3358 % / 46.5143 % ||T1||/||T2|| : 0.5023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.444526 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.463257 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.567744 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.475805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.089777 Printed all double excitations greater than 0.178718 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= 0.470364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388278 10.565583 2 0.472104 12.846592 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= 0.472104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388280 10.565643 2 0.472050 12.845138 Converged root to diff. 0.000053 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.768956815659791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3774 % Double Excitation Contribution (+/-): 0.1690 % / 5.4536 % ||T1||/||T2|| : 4.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.963443 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.158345 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.122390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194296 Printed all double excitations greater than 0.047424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2167 % Double Excitation Contribution (+/-): 19.5501 % / 78.2331 % ||T1||/||T2|| : 0.1506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.084585 | | 7 5 | 1 1 | 11 | | -0.110597 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.604745 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.433184 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.599301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.029777 Printed all double excitations greater than 0.197771 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388681 10.576543 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388681 10.576557 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.852325657508032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5143 % Double Excitation Contribution (+/-): 0.1708 % / 5.3149 % ||T1||/||T2|| : 4.1508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.964148 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.156089 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.119892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194437 Printed all double excitations greater than 0.046843 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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= 0.669809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5257594738 14.3066430435 2 0.5714625716 15.5502875973 3 0.5969964408 16.2450995213 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.715247509292183 @@ 4 2 -108.669544411490961 @@ 4 3 -108.644010542335565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3066 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493254 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493254 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493254 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1247 % Double Excitation Contribution : 99.8753 % ||T1||/||T2|| : 0.0353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.012332 | | 3 2 | 1 1 | 3 | | 0.012332 | | 4 1 | 1 2 | 2 | | 0.028249 | | 8 5 | 1 1 | 7 | | -0.008352 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.858628 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.304500 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.304500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.007062 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0604 % Double Excitation Contribution : 99.9396 % ||T1||/||T2|| : 0.0246 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 | 5 | | -0.013343 | | 2 3 | 2 1 | 6 | | 0.005592 | | 3 2 | 1 1 | 3 | | -0.013343 | | 3 2 | 2 1 | 4 | | 0.005592 | | 4 1 | 1 2 | 2 | | -0.010074 | | 8 5 | 1 1 | 7 | | 0.008919 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.300150 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.441376 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.478997 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.478997 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.441377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.004916 Printed all double excitations greater than 0.199940 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.596996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527313 14.348909 2 0.574458 15.631797 3 0.598847 16.295466 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= 0.598847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527274 14.347855 2 0.574384 15.629786 3 0.598801 16.294213 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.642205652316562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3479 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493245 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493245 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493245 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1273 % Double Excitation Contribution : 99.8727 % ||T1||/||T2|| : 0.0357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.012685 | | 3 2 | 1 1 | 3 | | 0.012685 | | 4 1 | 1 2 | 2 | | 0.028333 | | 8 5 | 1 1 | 7 | | -0.008501 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.857321 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.305507 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.305507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.007137 Printed all double excitations greater than 0.199873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0627 % Double Excitation Contribution : 99.9373 % ||T1||/||T2|| : 0.0251 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 | 5 | | -0.013767 | | 2 3 | 2 1 | 6 | | 0.005742 | | 3 2 | 1 1 | 3 | | -0.013767 | | 3 2 | 2 1 | 4 | | 0.005742 | | 4 1 | 1 2 | 2 | | -0.010016 | | 8 5 | 1 1 | 7 | | 0.008804 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.297125 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.440393 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.481295 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.481295 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.440393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.005010 Printed all double excitations greater than 0.199937 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= 0.574384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527781 14.361659 2 0.575349 15.656036 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= 0.575349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.527761 14.361118 2 0.575311 15.655010 Converged root to diff. 0.000038 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.665695936303138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3611 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493241 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493241 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493241 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1281 % Double Excitation Contribution : 99.8719 % ||T1||/||T2|| : 0.0358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.012764 | | 3 2 | 1 1 | 3 | | 0.012764 | | 4 1 | 1 2 | 2 | | 0.028368 | | 8 5 | 1 1 | 7 | | -0.008551 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.857011 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.305679 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.305679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.007157 Printed all double excitations greater than 0.199872 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.527761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528728 14.387425 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.528728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.528709 14.386897 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.712298241716539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3869 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493236 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.493236 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.493236 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.493236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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= 0.646690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4525426344 12.3143114956 2 0.5041545145 13.7187421959 3 0.5515430280 15.0082492434 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.788464348702206 @@ 4 2 -108.736852468563526 @@ 4 3 -108.689463955082445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1412 % Double Excitation Contribution (+/-): 0.0487 % / 99.8102 % ||T1||/||T2|| : 0.0376 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 | 5 | | 0.025545 | | 3 2 | 1 1 | 3 | | 0.025545 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487535 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494728 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494728 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.007514 Printed all double excitations greater than 0.199859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3867 % Double Excitation Contribution (+/-): 0.1501 % / 99.4633 % ||T1||/||T2|| : 0.0623 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 | 5 | | -0.041936 | | 2 3 | 2 1 | 6 | | 0.013217 | | 3 2 | 1 1 | 3 | | 0.041936 | | 3 2 | 2 1 | 4 | | -0.013217 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487136 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.473533 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.473533 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.487136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.012436 Printed all double excitations greater than 0.199613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1287 % Double Excitation Contribution (+/-): 0.4555 % / 99.4158 % ||T1||/||T2|| : 0.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.022800 | | 2 3 | 2 1 | 6 | | 0.011119 | | 3 2 | 1 1 | 3 | | 0.022800 | | 3 2 | 2 1 | 4 | | -0.011119 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.251931 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.914183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.007175 Printed all double excitations greater than 0.199871 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.551543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454702 12.373081 2 0.506960 13.795071 3 0.555034 15.103239 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= 0.555034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454625 12.370981 2 0.506861 13.792376 3 0.554910 15.099873 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= 0.554910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454628 12.371055 2 0.506864 13.792471 3 0.554915 15.099993 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.686092430374671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1417 % Double Excitation Contribution (+/-): 0.0486 % / 99.8096 % ||T1||/||T2|| : 0.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.025601 | | 3 2 | 1 1 | 3 | | 0.025601 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487478 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494755 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494755 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.007529 Printed all double excitations greater than 0.199858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3961 % Double Excitation Contribution (+/-): 0.1479 % / 99.4560 % ||T1||/||T2|| : 0.0631 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 | 5 | | -0.042428 | | 2 3 | 2 1 | 6 | | 0.013432 | | 3 2 | 1 1 | 3 | | 0.042428 | | 3 2 | 2 1 | 4 | | -0.013432 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487024 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.476091 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.476091 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.487024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.012587 Printed all double excitations greater than 0.199604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1258 % Double Excitation Contribution (+/-): 0.4635 % / 99.4108 % ||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 | 5 | | -0.022547 | | 2 3 | 2 1 | 6 | | 0.010973 | | 3 2 | 1 1 | 3 | | 0.022547 | | 3 2 | 2 1 | 4 | | -0.010973 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.253432 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.917108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.007092 Printed all double excitations greater than 0.199874 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.506864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455674 12.399529 2 0.508200 13.828825 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= 0.508200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455646 12.398747 2 0.508164 13.827851 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.732842803792138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1420 % Double Excitation Contribution (+/-): 0.0486 % / 99.8094 % ||T1||/||T2|| : 0.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.025625 | | 3 2 | 1 1 | 3 | | 0.025625 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487449 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494771 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494771 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.007536 Printed all double excitations greater than 0.199858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4008 % Double Excitation Contribution (+/-): 0.1469 % / 99.4523 % ||T1||/||T2|| : 0.0634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.042666 | | 2 3 | 2 1 | 6 | | 0.013543 | | 3 2 | 1 1 | 3 | | 0.042666 | | 3 2 | 2 1 | 4 | | -0.013543 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.486908 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.477283 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.477283 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.486908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.012661 Printed all double excitations greater than 0.199599 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456757 12.428994 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456735 12.428379 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.784272455013678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1426 % Double Excitation Contribution (+/-): 0.0486 % / 99.8087 % ||T1||/||T2|| : 0.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.025686 | | 3 2 | 1 1 | 3 | | 0.025686 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.487384 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494819 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494819 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.007553 Printed all double excitations greater than 0.199857 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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= 0.745884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2812196120 7.6523749106 2 0.4428054269 12.0493486005 3 0.7251364421 19.7319663308 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.959787371046346 @@ 5 2 -108.798201556229088 @@ 5 3 -108.515870540979506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2895 % Double Excitation Contribution : 3.7105 % ||T1||/||T2|| : 5.0941 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 | 13 | | 0.690967 | | 7 3 | 1 1 | 16 | | -0.690967 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040489 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040489 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067616 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.059048 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067616 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.059048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196254 Printed all double excitations greater than 0.038526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9008 % Double Excitation Contribution : 3.0992 % ||T1||/||T2|| : 5.5917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.300411 | | 6 2 | 1 1 | 13 | | 0.641843 | | 7 3 | 1 1 | 16 | | 0.641843 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.036290 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.036290 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.038349 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.060054 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.038349 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.060054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7175 % Double Excitation Contribution : 9.2825 % ||T1||/||T2|| : 3.1262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.901758 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.072223 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105876 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105876 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.109443 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.071300 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.109443 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.071300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.190491 Printed all double excitations greater than 0.060934 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= 0.725136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281546 7.661259 2 0.443795 12.076264 3 0.725342 19.737547 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= 0.725342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.281543 7.661175 2 0.443786 12.076019 3 0.725340 19.737496 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.515667334170558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2911 % Double Excitation Contribution : 3.7089 % ||T1||/||T2|| : 5.0953 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 | 13 | | 0.690968 | | 7 3 | 1 1 | 16 | | -0.690968 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040479 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040479 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067502 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058992 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067502 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.058992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196256 Printed all double excitations greater than 0.038517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8977 % Double Excitation Contribution : 3.1023 % ||T1||/||T2|| : 5.5888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.301827 | | 5 1 | 2 2 | 8 | | 0.196900 | | 6 2 | 1 1 | 13 | | 0.641438 | | 7 3 | 1 1 | 16 | | 0.641438 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.036346 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.036346 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.038246 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.060032 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.038246 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.060032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7517 % Double Excitation Contribution : 9.2483 % ||T1||/||T2|| : 3.1325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.901640 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.072215 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105715 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105715 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.108942 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.071195 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.108942 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.071195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.190527 Printed all double excitations greater than 0.060822 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= 0.443786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285333 7.764310 2 0.454545 12.368811 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= 0.454545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285208 7.760915 2 0.454208 12.359627 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= 0.454208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285212 7.761019 2 0.454218 12.359898 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.786789092341863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3227 % Double Excitation Contribution : 3.6773 % ||T1||/||T2|| : 5.1180 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 | 13 | | 0.690997 | | 7 3 | 1 1 | 16 | | -0.690997 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040428 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040428 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.065820 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058410 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.065820 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.058410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8667 % Double Excitation Contribution : 3.1333 % ||T1||/||T2|| : 5.5602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.317438 | | 5 1 | 2 2 | 8 | | 0.200997 | | 6 2 | 1 1 | 13 | | 0.636879 | | 7 3 | 1 1 | 16 | | 0.636879 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.036930 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.036930 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.037042 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.059711 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.037042 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.059711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196842 Printed all double excitations greater than 0.035402 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287038 7.810689 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287020 7.810208 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.953987098236837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3384 % Double Excitation Contribution : 3.6616 % ||T1||/||T2|| : 5.1294 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 | 13 | | 0.691014 | | 7 3 | 1 1 | 16 | | -0.691014 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040388 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040388 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.065020 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058092 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.065020 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.058092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196304 Printed all double excitations greater than 0.038270 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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= 0.615241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1725319735 4.6948338193 2 0.2233271807 6.0770417197 3 0.6077058247 16.5365166832 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.068475009593286 @@ 5 2 -109.017679802345114 @@ 5 3 -108.633301158363722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4732 % Double Excitation Contribution (+/-): 0.1346 % / 0.3922 % ||T1||/||T2|| : 13.7414 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 | 13 | | 0.698363 | | 7 3 | 1 1 | 16 | | 0.698363 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016270 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4454 % Double Excitation Contribution (+/-): 0.0864 % / 0.4683 % ||T1||/||T2|| : 13.3904 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 | 13 | | -0.700233 | | 7 3 | 1 1 | 16 | | 0.700233 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014999 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014999 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016696 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4842 % Double Excitation Contribution (+/-): 0.2631 % / 3.2528 % ||T1||/||T2|| : 5.2386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.953192 | | 5 1 | 2 2 | 8 | | -0.211723 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.050241 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.050241 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.095707 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.095707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037501 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= 0.607706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172567 4.695779 2 0.223398 6.078976 3 0.607714 16.536744 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.633292811195162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4732 % Double Excitation Contribution (+/-): 0.1346 % / 0.3922 % ||T1||/||T2|| : 13.7415 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 | 13 | | 0.698363 | | 7 3 | 1 1 | 16 | | 0.698363 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016269 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4454 % Double Excitation Contribution (+/-): 0.0864 % / 0.4683 % ||T1||/||T2|| : 13.3904 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 | 13 | | -0.700233 | | 7 3 | 1 1 | 16 | | 0.700233 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014999 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014999 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016696 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4842 % Double Excitation Contribution (+/-): 0.2631 % / 3.2528 % ||T1||/||T2|| : 5.2386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.953192 | | 5 1 | 2 2 | 8 | | -0.211723 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.050241 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.050241 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.095707 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.095707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.196453 Printed all double excitations greater than 0.037501 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= 0.223398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174193 4.740020 2 0.226487 6.163029 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= 0.226487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174182 4.739745 2 0.226467 6.162489 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.014539679477281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4769 % Double Excitation Contribution (+/-): 0.1341 % / 0.3890 % ||T1||/||T2|| : 13.7906 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 | 13 | | 0.698265 | | 7 3 | 1 1 | 16 | | 0.698265 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016077 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4461 % Double Excitation Contribution (+/-): 0.0854 % / 0.4685 % ||T1||/||T2|| : 13.3997 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 | 13 | | -0.700141 | | 7 3 | 1 1 | 16 | | 0.700141 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014921 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014921 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016545 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014884 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174368 4.744783 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174367 4.744767 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 -109.066639996311707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4774 % Double Excitation Contribution (+/-): 0.1340 % / 0.3886 % ||T1||/||T2|| : 13.7970 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 | 13 | | 0.698257 | | 7 3 | 1 1 | 16 | | 0.698257 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016056 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014458 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 0.777021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2713833612 7.3847169106 2 0.6665820469 18.1386201851 3 0.7140127918 19.4292764072 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.969623621857437 @@ 6 2 -108.574424936206682 @@ 6 3 -108.526994191335945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8219 % Double Excitation Contribution : 7.1781 % ||T1||/||T2|| : 3.5960 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 | | 0.957396 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063597 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169719 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.103943 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.192688 Printed all double excitations greater than 0.053584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3896 % Double Excitation Contribution : 20.6104 % ||T1||/||T2|| : 1.9626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.825022 | | 6 1 | 1 1 | 1 | | 0.272010 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.348858 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.092975 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.182207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.178202 Printed all double excitations greater than 0.090797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5403 % Double Excitation Contribution : 58.4597 % ||T1||/||T2|| : 0.8430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.460217 | | 6 1 | 1 1 | 1 | | 0.419284 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.519077 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.197765 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.466398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.128904 Printed all double excitations greater than 0.152918 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= 0.714013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271762 7.395015 2 0.667639 18.167373 3 0.715925 19.481313 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= 0.715925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271751 7.394730 2 0.667607 18.166515 3 0.715867 19.479731 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.525140026359338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8607 % Double Excitation Contribution : 7.1393 % ||T1||/||T2|| : 3.6065 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 | | 0.957598 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063342 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169197 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.103594 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192729 Printed all double excitations greater than 0.053439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1693 % Double Excitation Contribution : 19.8307 % ||T1||/||T2|| : 2.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.830949 | | 6 1 | 1 1 | 1 | | 0.267956 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.341060 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.093935 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.176498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.179075 Printed all double excitations greater than 0.089063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1052 % Double Excitation Contribution : 58.8948 % ||T1||/||T2|| : 0.8354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.449628 | | 6 1 | 1 1 | 1 | | 0.425516 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.522417 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.197848 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.467669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.128227 Printed all double excitations greater than 0.153486 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= 0.667607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272029 7.402285 2 0.668361 18.187024 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= 0.668361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272025 7.402176 2 0.668349 18.186706 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.572657817643972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8887 % Double Excitation Contribution : 7.1113 % ||T1||/||T2|| : 3.6141 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 | | 0.957742 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063164 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.168821 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.103331 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192758 Printed all double excitations greater than 0.053334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7201 % Double Excitation Contribution : 19.2799 % ||T1||/||T2|| : 2.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.835167 | | 6 1 | 1 1 | 1 | | 0.264897 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.335420 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.094554 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.172390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.179689 Printed all double excitations greater than 0.087818 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273987 7.455575 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273980 7.455364 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.967027386837984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0832 % Double Excitation Contribution : 6.9168 % ||T1||/||T2|| : 3.6684 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 | | 0.958749 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061931 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.166201 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.101465 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.192959 Printed all double excitations greater than 0.052600 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 0.744398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2238460099 6.0911597801 2 0.6223282124 16.9344120913 3 0.6595036864 17.9460081985 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.017160973157274 @@ 6 2 -108.618678770723662 @@ 6 3 -108.581503296689434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5527 % Double Excitation Contribution (+/-): 0.2617 % / 1.1856 % ||T1||/||T2|| : 8.2520 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 | | 0.985769 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034656 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061549 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030954 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2371 % Double Excitation Contribution (+/-): 0.2566 % / 2.5063 % ||T1||/||T2|| : 5.9325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.942356 | | 5 2 | 2 1 | 8 | | -0.221046 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.111890 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.066650 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.036917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5119 % Double Excitation Contribution (+/-): 14.5069 % / 65.9813 % ||T1||/||T2|| : 0.4924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.240423 | | 6 1 | 1 1 | 1 | | 0.341443 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.495727 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.371440 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.602848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.088344 Printed all double excitations greater than 0.179430 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= 0.659504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224376 6.105587 2 0.623301 16.960874 3 0.662588 18.029941 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= 0.662588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224362 6.105211 2 0.623273 16.960113 3 0.662483 18.027075 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= 0.662483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224363 6.105224 2 0.623274 16.960139 3 0.662486 18.027170 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.578520666105675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5598 % Double Excitation Contribution (+/-): 0.2602 % / 1.1800 % ||T1||/||T2|| : 8.2727 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 | | 0.985787 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034669 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061338 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030847 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.024001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3800 % Double Excitation Contribution (+/-): 0.2393 % / 2.3807 % ||T1||/||T2|| : 6.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.942752 | | 5 2 | 2 1 | 8 | | -0.221485 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.107509 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.066057 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8835 % Double Excitation Contribution (+/-): 14.4588 % / 66.6577 % ||T1||/||T2|| : 0.4825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.087510 | | 5 2 | 1 1 | 7 | | -0.220754 | | 6 1 | 1 1 | 1 | | 0.346142 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.497984 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.370763 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.606887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.086910 Printed all double excitations greater than 0.180129 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= 0.623274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224584 6.111252 2 0.623692 16.971523 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= 0.623692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224583 6.111204 2 0.623689 16.971431 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.617318335837609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5625 % Double Excitation Contribution (+/-): 0.2596 % / 1.1779 % ||T1||/||T2|| : 8.2803 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 | | 0.985795 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034666 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061268 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030796 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4383 % Double Excitation Contribution (+/-): 0.2317 % / 2.3300 % ||T1||/||T2|| : 6.1674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.942920 | | 5 2 | 2 1 | 8 | | -0.221647 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.105686 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.065802 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197422 Printed all double excitations greater than 0.032011 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226546 6.164623 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226540 6.164465 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.014467067967914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5918 % Double Excitation Contribution (+/-): 0.2540 % / 1.1542 % ||T1||/||T2|| : 8.3673 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 | | 0.985878 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034644 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.060313 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030343 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023734 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 0.777021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2713833612 7.3847169106 2 0.6665820469 18.1386201851 3 0.7140127918 19.4292764072 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.969623621857437 @@ 7 2 -108.574424936206682 @@ 7 3 -108.526994191335945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8219 % Double Excitation Contribution : 7.1781 % ||T1||/||T2|| : 3.5960 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 | | 0.957396 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063597 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.103943 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169719 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.192688 Printed all double excitations greater than 0.053584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3896 % Double Excitation Contribution : 20.6104 % ||T1||/||T2|| : 1.9626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.825022 | | 7 1 | 1 1 | 1 | | 0.272010 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.348858 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.182207 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.092975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.178202 Printed all double excitations greater than 0.090797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5403 % Double Excitation Contribution : 58.4597 % ||T1||/||T2|| : 0.8430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.460217 | | 7 1 | 1 1 | 1 | | 0.419284 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.197765 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.519077 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.466398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.128904 Printed all double excitations greater than 0.152918 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= 0.714013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271762 7.395015 2 0.667639 18.167373 3 0.715925 19.481313 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= 0.715925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271751 7.394730 2 0.667607 18.166515 3 0.715867 19.479731 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.525140026359338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8607 % Double Excitation Contribution : 7.1393 % ||T1||/||T2|| : 3.6065 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 | | 0.957598 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063342 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.103594 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169197 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192729 Printed all double excitations greater than 0.053439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1693 % Double Excitation Contribution : 19.8307 % ||T1||/||T2|| : 2.0106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.830949 | | 7 1 | 1 1 | 1 | | 0.267956 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.341060 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.176498 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.093935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.179075 Printed all double excitations greater than 0.089063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1052 % Double Excitation Contribution : 58.8948 % ||T1||/||T2|| : 0.8354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.449628 | | 7 1 | 1 1 | 1 | | 0.425516 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.197848 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.522417 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.467669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.128227 Printed all double excitations greater than 0.153486 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= 0.667607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272029 7.402285 2 0.668361 18.187024 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= 0.668361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272025 7.402176 2 0.668349 18.186706 Converged root to diff. 0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.572657817643972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8887 % Double Excitation Contribution : 7.1113 % ||T1||/||T2|| : 3.6141 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 | | 0.957742 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.063164 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.103331 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.168821 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192758 Printed all double excitations greater than 0.053334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7201 % Double Excitation Contribution : 19.2799 % ||T1||/||T2|| : 2.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.835167 | | 7 1 | 1 1 | 1 | | 0.264897 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.335420 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.172390 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.094554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.179689 Printed all double excitations greater than 0.087818 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273987 7.455575 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273980 7.455364 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.967027386837970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0832 % Double Excitation Contribution : 6.9168 % ||T1||/||T2|| : 3.6684 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 | | 0.958749 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061931 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.101465 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.166201 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.192959 Printed all double excitations greater than 0.052600 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 0.744398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2238460099 6.0911597801 2 0.6223282124 16.9344120913 3 0.6595036864 17.9460081985 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.017160973157260 @@ 7 2 -108.618678770723662 @@ 7 3 -108.581503296689434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5527 % Double Excitation Contribution (+/-): 0.2617 % / 1.1856 % ||T1||/||T2|| : 8.2520 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 | | 0.985769 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030954 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061549 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034656 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.024060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2371 % Double Excitation Contribution (+/-): 0.2566 % / 2.5063 % ||T1||/||T2|| : 5.9325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.942356 | | 5 3 | 2 1 | 9 | | -0.221046 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.036917 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.111890 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.066650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5119 % Double Excitation Contribution (+/-): 14.5069 % / 65.9813 % ||T1||/||T2|| : 0.4924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.240423 | | 7 1 | 1 1 | 1 | | 0.341443 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.371440 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.495727 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.602848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.088344 Printed all double excitations greater than 0.179430 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= 0.659504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224376 6.105587 2 0.623301 16.960874 3 0.662588 18.029941 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= 0.662588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224362 6.105211 2 0.623273 16.960113 3 0.662483 18.027075 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= 0.662483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224363 6.105224 2 0.623274 16.960139 3 0.662486 18.027170 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.578520666105675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5598 % Double Excitation Contribution (+/-): 0.2602 % / 1.1800 % ||T1||/||T2|| : 8.2727 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 | | 0.985787 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030847 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061338 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034669 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.024001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3800 % Double Excitation Contribution (+/-): 0.2393 % / 2.3807 % ||T1||/||T2|| : 6.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.942752 | | 5 3 | 2 1 | 9 | | -0.221485 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034669 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.107509 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.066057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8835 % Double Excitation Contribution (+/-): 14.4588 % / 66.6577 % ||T1||/||T2|| : 0.4825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.087510 | | 5 3 | 1 1 | 8 | | -0.220754 | | 7 1 | 1 1 | 1 | | 0.346142 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.370763 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.497984 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.606887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.086910 Printed all double excitations greater than 0.180129 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= 0.623274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224584 6.111252 2 0.623692 16.971523 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= 0.623692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224583 6.111204 2 0.623689 16.971431 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.617318335837609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5625 % Double Excitation Contribution (+/-): 0.2596 % / 1.1779 % ||T1||/||T2|| : 8.2803 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 | | 0.985795 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030796 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061268 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034666 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4383 % Double Excitation Contribution (+/-): 0.2317 % / 2.3300 % ||T1||/||T2|| : 6.1674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.942920 | | 5 3 | 2 1 | 9 | | -0.221647 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033631 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.105686 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.065802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197422 Printed all double excitations greater than 0.032011 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226546 6.164623 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226540 6.164465 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.014467067967900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5918 % Double Excitation Contribution (+/-): 0.2540 % / 1.1542 % ||T1||/||T2|| : 8.3673 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 | | 0.985878 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030343 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.060313 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034644 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023734 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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= 0.964352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2603316190 7.0839837058 2 0.2771671963 7.5421030698 3 0.8469229195 23.0459449582 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.980675364117886 @@ 8 2 -108.963839786753297 @@ 8 3 -108.394084063607337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9561 % Double Excitation Contribution : 2.0439 % ||T1||/||T2|| : 6.9228 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 | 6 | | -0.696397 | | 7 2 | 1 1 | 3 | | 0.696397 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009940 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009940 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006986 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006986 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006263 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006263 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014382 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009239 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014382 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009239 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012499 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006916 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022277 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012853 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.020846 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018115 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014466 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016480 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015610 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016480 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012499 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006916 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006896 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.020846 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018115 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022277 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006896 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012853 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014466 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015610 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007479 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007479 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005875 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008873 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012780 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022288 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.006954 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011887 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022288 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009511 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006063 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007247 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011887 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007712 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006046 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006792 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006616 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013500 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013500 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023686 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023686 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006792 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009317 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006616 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006125 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005875 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008873 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012780 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.006954 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011887 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011887 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022288 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022288 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009511 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006063 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007247 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007712 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006046 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006792 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006616 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013500 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013500 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023686 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006792 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006616 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023686 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009317 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006125 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007291 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010651 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007151 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020864 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006916 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014466 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015444 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009627 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006820 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007626 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012499 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.014673 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006775 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008735 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019994 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009411 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006224 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012499 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007291 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006916 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014466 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006775 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009411 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008735 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.014673 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010651 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007151 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015444 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006820 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007626 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020864 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019994 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006224 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.005719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2571 % Double Excitation Contribution : 3.7429 % ||T1||/||T2|| : 5.0712 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 | 6 | | 0.690936 | | 7 2 | 1 1 | 3 | | 0.690936 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.069482 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.059624 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.069482 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.059624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0598 % Double Excitation Contribution : 99.9402 % ||T1||/||T2|| : 0.0245 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 | 6 | | -0.016064 | | 6 3 | 2 1 | 7 | | 0.006291 | | 7 2 | 1 1 | 3 | | 0.016064 | | 7 2 | 2 1 | 4 | | -0.006291 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684207 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.004892 Printed all double excitations greater than 0.199940 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= 0.846923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262574 7.145008 2 0.279491 7.605338 3 0.852420 23.195539 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= 0.852420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262481 7.142476 2 0.279391 7.602618 3 0.852176 23.188899 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= 0.852176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262485 7.142589 2 0.279395 7.602735 3 0.852187 23.189196 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.388819679017743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9420 % Double Excitation Contribution : 2.0580 % ||T1||/||T2|| : 6.8987 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 | 6 | | -0.696297 | | 7 2 | 1 1 | 3 | | 0.696297 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009981 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009981 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006995 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006995 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006297 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006297 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014412 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009268 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014412 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009268 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012493 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006913 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022690 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013135 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021183 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018358 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014458 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016491 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015607 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016491 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012493 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006913 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006913 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021183 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018358 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022690 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006913 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013135 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014458 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015607 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007504 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007504 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005875 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008874 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012783 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022283 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007000 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011892 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022283 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009497 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006037 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007250 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011892 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007715 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006091 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006796 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006607 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013516 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013516 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023682 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023682 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006796 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009323 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006607 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006144 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005875 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008874 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012783 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007000 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011892 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011892 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022283 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022283 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009497 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006037 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007250 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007715 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006091 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006796 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006607 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013516 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013516 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023682 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006796 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006607 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023682 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009323 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006144 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007232 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010437 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007064 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020847 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006913 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014458 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015423 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009618 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006826 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007620 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012493 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.005759 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.014927 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007267 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008735 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019963 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009703 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006213 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012493 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007232 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006913 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014458 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007267 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009703 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.005759 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008735 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.014927 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010437 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007064 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015423 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006826 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007620 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020847 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019963 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006213 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.005738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2746 % Double Excitation Contribution : 3.7254 % ||T1||/||T2|| : 5.0835 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 | 6 | | 0.690951 | | 7 2 | 1 1 | 3 | | 0.690951 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.068458 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.059314 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.068458 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.059314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196239 Printed all double excitations greater than 0.038603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0593 % Double Excitation Contribution : 99.9407 % ||T1||/||T2|| : 0.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.015966 | | 6 3 | 2 1 | 7 | | 0.006321 | | 7 2 | 1 1 | 3 | | 0.015966 | | 7 2 | 2 1 | 4 | | -0.006321 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684244 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.004869 Printed all double excitations greater than 0.199941 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269825 7.342302 2 0.287096 7.812273 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= 0.287096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269755 7.340395 2 0.287021 7.810251 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.953985537692233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9019 % Double Excitation Contribution : 2.0981 % ||T1||/||T2|| : 6.8309 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 | 6 | | -0.695986 | | 7 2 | 1 1 | 3 | | 0.695986 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010130 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010130 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007030 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007030 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006399 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006399 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014512 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009363 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014512 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009363 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012461 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006896 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023883 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013941 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022141 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019044 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014415 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016498 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015568 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016498 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012461 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006896 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006977 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022141 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019044 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023883 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006977 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013941 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014415 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015568 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007593 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007593 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005881 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008870 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012787 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022253 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007140 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011902 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022253 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009405 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005937 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007262 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011902 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007721 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006240 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006806 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006574 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013556 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013556 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023650 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023650 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006806 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009334 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006574 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006191 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005881 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008870 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012787 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007140 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011902 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011902 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022253 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022253 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009405 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005937 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007262 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007721 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006240 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006806 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006574 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013556 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013556 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023650 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006806 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006574 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023650 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009334 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006191 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007014 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009699 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006765 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020749 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006896 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014415 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015345 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009582 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006853 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007595 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012461 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007036 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.015671 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008779 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008734 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019819 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010569 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006178 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012461 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007014 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006896 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014415 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008779 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010569 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007036 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008734 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.015671 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009699 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006765 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015345 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006853 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007595 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020749 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019819 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006178 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197891 Printed all double excitations greater than 0.005794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3390 % Double Excitation Contribution : 3.6610 % ||T1||/||T2|| : 5.1298 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 | 6 | | 0.691014 | | 7 2 | 1 1 | 3 | | 0.691014 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.064992 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.058084 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.064992 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.058084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.038267 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269912 7.344671 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269910 7.344633 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.971096678933279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9019 % Double Excitation Contribution : 2.0981 % ||T1||/||T2|| : 6.8309 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 | 6 | | -0.695986 | | 7 2 | 1 1 | 3 | | 0.695986 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010130 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010130 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007030 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007030 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.006399 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.006399 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014512 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009363 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014512 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009363 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012461 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006896 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023883 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013941 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022141 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019044 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014415 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016498 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015568 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016498 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012461 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006896 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006977 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022141 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019044 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023883 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006977 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013941 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014415 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015568 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007593 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007593 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005881 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008870 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012787 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022253 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007140 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011902 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022253 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009405 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005937 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007262 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011902 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007721 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006240 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006806 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006574 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013556 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013556 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023650 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023650 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006806 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009334 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006574 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006191 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005881 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008870 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012787 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007140 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011902 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011902 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022253 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022253 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009405 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005937 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007262 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007721 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006240 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006806 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006574 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013556 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013556 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023650 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006806 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006574 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023650 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009334 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006191 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007014 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009699 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006765 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020749 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006896 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014415 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015345 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009582 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006853 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007595 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012461 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007036 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.015671 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008779 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008734 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019819 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010569 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006178 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012461 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007014 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006896 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014415 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008779 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010569 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007036 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008734 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.015671 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009699 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006765 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015345 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006853 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007595 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020749 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019819 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006178 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197891 Printed all double excitations greater than 0.005794 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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= 0.780617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2215409582 6.0284361323 2 0.2511394448 6.8338519235 3 0.6922672902 18.8375512097 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.019466024870241 @@ 8 2 -108.989867538260853 @@ 8 3 -108.548739692883402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4453 % Double Excitation Contribution (+/-): 0.0869 % / 0.4678 % ||T1||/||T2|| : 13.3896 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 | 6 | | 0.700285 | | 7 2 | 1 1 | 3 | | 0.700285 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016772 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9287 % Double Excitation Contribution (+/-): 0.1092 % / 0.9621 % ||T1||/||T2|| : 9.6098 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 | 6 | | 0.699601 | | 7 2 | 1 1 | 3 | | -0.699601 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.035085 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.030111 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.035085 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.030111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0859 % Double Excitation Contribution (+/-): 0.3822 % / 98.5319 % ||T1||/||T2|| : 0.1048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.046848 | | 8 1 | 1 2 | 2 | | -0.092264 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692413 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.020842 Printed all double excitations greater than 0.198911 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= 0.692267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222538 6.055559 2 0.252369 6.867316 3 0.695011 18.912199 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= 0.695011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222509 6.054784 2 0.252336 6.866424 3 0.694929 18.909989 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.546077660733516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4453 % Double Excitation Contribution (+/-): 0.0866 % / 0.4681 % ||T1||/||T2|| : 13.3889 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 | 6 | | 0.700256 | | 7 2 | 1 1 | 3 | | 0.700256 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016734 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9353 % Double Excitation Contribution (+/-): 0.1089 % / 0.9558 % ||T1||/||T2|| : 9.6396 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 | 6 | | 0.699597 | | 7 2 | 1 1 | 3 | | -0.699597 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.034710 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.029976 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.034710 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.029976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0937 % Double Excitation Contribution (+/-): 0.3802 % / 98.5260 % ||T1||/||T2|| : 0.1052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.047102 | | 8 1 | 1 2 | 2 | | -0.092567 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692374 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.020916 Printed all double excitations greater than 0.198903 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= 0.252336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226292 6.157718 2 0.257031 6.994158 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= 0.257031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226261 6.156875 2 0.256995 6.993179 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.984012375001313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4461 % Double Excitation Contribution (+/-): 0.0854 % / 0.4685 % ||T1||/||T2|| : 13.3988 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 | 6 | | 0.700147 | | 7 2 | 1 1 | 3 | | 0.700147 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016554 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9613 % Double Excitation Contribution (+/-): 0.1075 % / 0.9312 % ||T1||/||T2|| : 9.7607 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 | 6 | | 0.699581 | | 7 2 | 1 1 | 3 | | -0.699581 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033264 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.029464 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033264 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.029464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020384 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226466 6.162460 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226465 6.162425 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.014542041389873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4461 % Double Excitation Contribution (+/-): 0.0854 % / 0.4685 % ||T1||/||T2|| : 13.3994 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 | 6 | | 0.700142 | | 7 2 | 1 1 | 3 | | 0.700142 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016546 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014885 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8677295498 Total MP2 energy: -109.2377581744 Total CC2 energy: -109.2492917354 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8549519 | 23.26442 | 187640.247 | 91.46 | | ^1Ag | 2 | 1.0135117 | 27.57906 | 222440.113 | 87.59 | | ^1Ag | 3 | 1.0311676 | 28.05950 | 226315.135 | 88.93 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8040649 | 21.87972 | 176471.838 | 97.55 | | ^3Ag | 2 | 0.9506383 | 25.86818 | 208640.983 | 98.12 | | ^3Ag | 3 | 1.0128705 | 27.56161 | 222299.379 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4985866 | 13.56723 | 109427.106 | 89.45 | | ^1B3u | 2 | 1.0074967 | 27.41538 | 221119.963 | 90.89 | | ^1B3u | 3 | 1.0575089 | 28.77628 | 232096.366 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4028780 | 10.96287 | 88421.507 | 97.85 | | ^3B3u | 2 | 0.9835181 | 26.76289 | 215857.260 | 97.04 | | ^3B3u | 3 | 1.0183569 | 27.71090 | 223503.498 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4985860 | 13.56722 | 109426.982 | 89.45 | | ^1B2u | 2 | 1.0074970 | 27.41539 | 221120.033 | 90.89 | | ^1B2u | 3 | 1.0575085 | 28.77627 | 232096.286 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4028781 | 10.96287 | 88421.531 | 97.85 | | ^3B2u | 2 | 0.9835184 | 26.76290 | 215857.338 | 97.04 | | ^3B2u | 3 | 1.0183581 | 27.71093 | 223503.770 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0311672 | 28.05949 | 226315.048 | 83.49 | | ^1B1g | 2 | 1.0369233 | 28.21612 | 227578.353 | 84.98 | | ^1B1g | 3 | 1.2772084 | 34.75461 | 280314.838 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0194842 | 27.74158 | 223750.920 | 96.42 | | ^3B1g | 2 | 1.0363751 | 28.20120 | 227458.034 | 95.39 | | ^3B1g | 3 | 1.2772087 | 34.75462 | 280314.903 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3214022 | 8.74580 | 70539.632 | 97.91 | | ^1B1u | 2 | 0.5013975 | 13.64372 | 110044.034 | 97.55 | | ^1B1u | 3 | 0.7348107 | 19.99522 | 161272.303 | 94.83 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2088221 | 5.68234 | 45831.155 | 99.55 | | ^3B1u | 2 | 0.2548871 | 6.93583 | 55941.246 | 99.53 | | ^3B1u | 3 | 0.6263579 | 17.04407 | 137469.673 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2827033 | 7.69275 | 62046.210 | 95.04 | | ^1B2g | 2 | 0.7193543 | 19.57463 | 157880.015 | 97.71 | | ^1B2g | 3 | 0.9267980 | 25.21946 | 203408.651 | 86.73 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2384005 | 6.48721 | 52322.864 | 98.71 | | ^3B2g | 2 | 0.6642357 | 18.07477 | 145782.885 | 99.44 | | ^3B2g | 3 | 0.8976302 | 24.42576 | 197007.065 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2827033 | 7.69275 | 62046.210 | 95.04 | | ^1B3g | 2 | 0.7193543 | 19.57463 | 157880.015 | 97.71 | | ^1B3g | 3 | 0.9267980 | 25.21946 | 203408.651 | 86.73 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2384005 | 6.48721 | 52322.864 | 98.71 | | ^3B3g | 2 | 0.6642357 | 18.07477 | 145782.885 | 99.44 | | ^3B3g | 3 | 0.8976302 | 24.42576 | 197007.065 | 98.06 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2968718 | 8.07829 | 65155.832 | 98.36 | | ^1Au | 2 | 0.3214018 | 8.74579 | 70539.550 | 97.91 | | ^1Au | 3 | 1.1750968 | 31.97601 | 257903.926 | 92.94 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2548868 | 6.93582 | 55941.192 | 99.53 | | ^3Au | 2 | 0.2927364 | 7.96576 | 64248.205 | 99.35 | | ^3Au | 3 | 1.1643936 | 31.68476 | 255554.864 | 98.27 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3943398542 2 ^1Ag -108.2357799980 3 ^1Ag -108.2181240977 1 ^3Ag -108.4452268723 2 ^3Ag -108.2986534617 3 ^3Ag -108.2364212292 1 ^1B3u -108.7507051483 2 ^1B3u -108.2417950429 3 ^1B3u -108.1917828692 1 ^3B3u -108.8464137024 2 ^3B3u -108.2657736814 3 ^3B3u -108.2309348595 1 ^1B2u -108.7507057162 2 ^1B2u -108.2417947233 3 ^1B2u -108.1917832339 1 ^3B2u -108.8464135941 2 ^3B2u -108.2657733263 3 ^3B2u -108.2309336217 1 ^1B1g -108.2181244930 2 ^1B1g -108.2123684551 3 ^1B1g -107.9720833455 1 ^3B1g -108.2298075192 2 ^3B1g -108.2129166648 3 ^3B1g -107.9720830471 1 ^1B1u -108.9278895202 2 ^1B1u -108.7478942183 3 ^1B1u -108.5144810491 1 ^3B1u -109.0404696283 2 ^3B1u -108.9944046624 3 ^3B1u -108.6229338141 1 ^1B2g -108.9665883972 2 ^1B2g -108.5299374487 3 ^1B2g -108.3224937176 1 ^3B2g -109.0108912223 2 ^3B2g -108.5850560307 3 ^3B2g -108.3516614940 1 ^1B3g -108.9665883972 2 ^1B3g -108.5299374487 3 ^1B3g -108.3224937176 1 ^3B3g -109.0108912223 2 ^3B3g -108.5850560307 3 ^3B3g -108.3516614940 1 ^1Au -108.9524199188 2 ^1Au -108.9278898961 3 ^1Au -108.0741949769 1 ^3Au -108.9944049058 2 ^3Au -108.9565553693 3 ^3Au -108.0848980896 Total SCF energy: -108.8677295498 Total RSTAR energy: -109.2492917354 Total CCSD energy: -109.2209615484 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5163825 | 14.05148 | 113332.852 | 0.61 | | ^1Ag | 2 | 0.5845210 | 15.90563 | 128287.540 | 0.00 | | ^1Ag | 3 | 0.6647036 | 18.08750 | 145885.568 | 0.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7182729 | 19.54520 | 157642.685 | 10.75 | | ^3Ag | 2 | 0.7951056 | 21.63592 | 174505.505 | 95.26 | | ^3Ag | 3 | 0.9463336 | 25.75105 | 207696.216 | 94.35 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4654671 | 12.66600 | 102158.218 | 70.25 | | ^1B3u | 2 | 0.6443466 | 17.53356 | 141417.726 | 21.46 | | ^1B3u | 3 | 0.6952219 | 18.91795 | 152583.570 | 3.47 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3934017 | 10.70500 | 86341.684 | 96.96 | | ^3B3u | 2 | 0.5534199 | 15.05932 | 121461.630 | 1.69 | | ^3B3u | 3 | 0.6171780 | 16.79427 | 135454.908 | 7.38 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4654671 | 12.66600 | 102158.219 | 70.25 | | ^1B2u | 2 | 0.6443466 | 17.53356 | 141417.726 | 21.46 | | ^1B2u | 3 | 0.6952219 | 18.91795 | 152583.570 | 3.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3934017 | 10.70500 | 86341.684 | 96.96 | | ^3B2u | 2 | 0.5534199 | 15.05932 | 121461.629 | 1.69 | | ^3B2u | 3 | 0.6171780 | 16.79427 | 135454.910 | 7.38 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5845212 | 15.90563 | 128287.582 | 0.00 | | ^1B1g | 2 | 0.6647031 | 18.08749 | 145885.474 | 0.15 | | ^1B1g | 3 | 0.6698090 | 18.22643 | 147006.083 | 0.98 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5158009 | 14.03566 | 113205.219 | 0.17 | | ^3B1g | 2 | 0.5749687 | 15.64569 | 126191.039 | 0.62 | | ^3B1g | 3 | 0.6466900 | 17.59733 | 141932.058 | 0.12 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2970933 | 8.08432 | 65204.442 | 96.44 | | ^1B1u | 2 | 0.5003345 | 13.61479 | 109810.726 | 96.84 | | ^1B1u | 3 | 0.7458842 | 20.29654 | 163702.666 | 93.17 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1737016 | 4.72666 | 38123.104 | 99.50 | | ^3B1u | 2 | 0.2302741 | 6.26608 | 50539.320 | 99.45 | | ^3B1u | 3 | 0.6152412 | 16.74156 | 135029.829 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2776838 | 7.55616 | 60944.541 | 94.17 | | ^1B2g | 2 | 0.6882513 | 18.72827 | 151053.692 | 92.43 | | ^1B2g | 3 | 0.7770207 | 21.14381 | 170536.323 | 44.49 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2293473 | 6.24086 | 50335.904 | 98.77 | | ^3B2g | 2 | 0.6364865 | 17.31968 | 139692.637 | 98.73 | | ^3B2g | 3 | 0.7443984 | 20.25611 | 163376.571 | 31.39 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2776838 | 7.55616 | 60944.541 | 94.17 | | ^1B3g | 2 | 0.6882513 | 18.72827 | 151053.692 | 92.43 | | ^1B3g | 3 | 0.7770207 | 21.14381 | 170536.323 | 44.49 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2293473 | 6.24086 | 50335.904 | 98.77 | | ^3B3g | 2 | 0.6364865 | 17.31968 | 139692.637 | 98.73 | | ^3B3g | 3 | 0.7443984 | 20.25611 | 163376.571 | 31.39 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2780929 | 7.56729 | 61034.325 | 97.76 | | ^1Au | 2 | 0.2970931 | 8.08432 | 65204.409 | 96.44 | | ^1Au | 3 | 0.9643522 | 26.24136 | 211650.845 | 0.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2302745 | 6.26609 | 50539.407 | 99.45 | | ^3Au | 2 | 0.2655499 | 7.22598 | 58281.456 | 99.05 | | ^3Au | 3 | 0.7806172 | 21.24168 | 171325.677 | 1.42 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7045790755 2 ^1Ag -108.6364405001 3 ^1Ag -108.5562579863 1 ^3Ag -108.5026886192 2 ^3Ag -108.4258559562 3 ^3Ag -108.2746279492 1 ^1B3u -108.7554944521 2 ^1B3u -108.5766149716 3 ^1B3u -108.5257396429 1 ^3B3u -108.8275598856 2 ^3B3u -108.6675416365 3 ^3B3u -108.6037835720 1 ^1B2u -108.7554944511 2 ^1B2u -108.5766149731 3 ^1B2u -108.5257396426 1 ^3B2u -108.8275598873 2 ^3B2u -108.6675416420 3 ^3B2u -108.6037835614 1 ^1B1g -108.6364403094 2 ^1B1g -108.5562584155 3 ^1B1g -108.5511525459 1 ^3B1g -108.7051606112 2 ^3B1g -108.6459928654 3 ^3B1g -108.5742715052 1 ^1B1u -108.9238682477 2 ^1B1u -108.7206270604 3 ^1B1u -108.4750773116 1 ^3B1u -109.0472599052 2 ^3B1u -108.9906874631 3 ^3B1u -108.6057203729 1 ^1B2g -108.9432777872 2 ^1B2g -108.5327102789 3 ^1B2g -108.4439408825 1 ^3B2g -108.9916142929 2 ^3B2g -108.5844750538 3 ^3B2g -108.4765631133 1 ^1B3g -108.9432777872 2 ^1B3g -108.5327102789 3 ^1B3g -108.4439408825 1 ^3B3g -108.9916142929 2 ^3B3g -108.5844750538 3 ^3B3g -108.4765631133 1 ^1Au -108.9428686979 2 ^1Au -108.9238683999 3 ^1Au -108.2566093332 1 ^3Au -108.9906870640 2 ^3Au -108.9554116921 3 ^3Au -108.4403443210 Total SCF energy: -108.8677295498 Total RSTAR energy: -109.2209615484 Total CC3 energy: -109.2410069831 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4540180 | 12.35446 | 99645.427 | 0.45 | | ^1Ag | 2 | 0.5287081 | 14.38688 | 116038.011 | 0.00 | | ^1Ag | 3 | 0.5753104 | 15.65499 | 126266.034 | 0.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4567332 | 12.42834 | 100241.350 | 0.14 | | ^3Ag | 2 | 0.6371375 | 17.33739 | 139835.506 | 3.73 | | ^3Ag | 3 | 0.7818314 | 21.27472 | 171592.167 | 88.98 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4385874 | 11.93457 | 96258.810 | 49.52 | | ^1B3u | 2 | 0.5574503 | 15.16899 | 122346.187 | 0.04 | | ^1B3u | 3 | 0.5727224 | 15.58457 | 125698.029 | 38.95 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3886813 | 10.57656 | 85305.690 | 94.51 | | ^3B3u | 2 | 0.4720502 | 12.84514 | 103603.036 | 2.22 | | ^3B3u | 3 | 0.5249392 | 14.28432 | 115210.840 | 20.15 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4385874 | 11.93457 | 96258.810 | 49.52 | | ^1B2u | 2 | 0.5574502 | 15.16899 | 122346.181 | 0.04 | | ^1B2u | 3 | 0.5727221 | 15.58456 | 125697.972 | 38.95 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3886813 | 10.57656 | 85305.690 | 94.51 | | ^3B2u | 2 | 0.4720502 | 12.84514 | 103603.036 | 2.22 | | ^3B2u | 3 | 0.5249392 | 14.28432 | 115210.840 | 20.15 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5287087 | 14.38690 | 116038.155 | 0.00 | | ^1B1g | 2 | 0.5753110 | 15.65501 | 126266.179 | 0.13 | | ^1B1g | 3 | 0.5988013 | 16.29421 | 131421.700 | 0.06 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4567345 | 12.42838 | 100241.641 | 0.14 | | ^3B1g | 2 | 0.5081642 | 13.82785 | 111529.145 | 0.40 | | ^3B1g | 3 | 0.5549146 | 15.09999 | 121789.666 | 0.13 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2870199 | 7.81021 | 62993.583 | 96.34 | | ^1B1u | 2 | 0.4542179 | 12.35990 | 99689.303 | 96.87 | | ^1B1u | 3 | 0.7253396 | 19.73750 | 159193.651 | 90.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1743670 | 4.74477 | 38269.130 | 99.48 | | ^3B1u | 2 | 0.2264673 | 6.16249 | 49703.828 | 99.45 | | ^3B1u | 3 | 0.6077142 | 16.53674 | 133377.843 | 96.48 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2739796 | 7.45536 | 60131.570 | 93.08 | | ^1B2g | 2 | 0.6683492 | 18.18671 | 146685.685 | 80.72 | | ^1B2g | 3 | 0.7158670 | 19.47973 | 157114.635 | 41.11 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2265399 | 6.16446 | 49719.764 | 98.59 | | ^3B2g | 2 | 0.6236886 | 16.97143 | 136883.835 | 97.44 | | ^3B2g | 3 | 0.6624863 | 18.02717 | 145398.939 | 18.88 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2739796 | 7.45536 | 60131.570 | 93.08 | | ^1B3g | 2 | 0.6683492 | 18.18671 | 146685.685 | 80.72 | | ^1B3g | 3 | 0.7158670 | 19.47973 | 157114.635 | 41.11 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2265399 | 6.16446 | 49719.764 | 98.59 | | ^3B3g | 2 | 0.6236886 | 16.97143 | 136883.835 | 97.44 | | ^3B3g | 3 | 0.6624863 | 18.02717 | 145398.939 | 18.88 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2699103 | 7.34463 | 59238.464 | 97.90 | | ^1Au | 2 | 0.2870214 | 7.81025 | 62993.925 | 96.34 | | ^1Au | 3 | 0.8521873 | 23.18920 | 187033.493 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2264649 | 6.16242 | 49703.309 | 99.45 | | ^3Au | 2 | 0.2569946 | 6.99318 | 56403.796 | 98.96 | | ^3Au | 3 | 0.6949293 | 18.90999 | 152519.355 | 1.09 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7869890087 2 ^1Ag -108.7122988984 3 ^1Ag -108.6656965981 1 ^3Ag -108.7842737828 2 ^3Ag -108.6038695316 3 ^3Ag -108.4591755360 1 ^1B3u -108.8024195701 2 ^1B3u -108.6835567318 3 ^1B3u -108.6682846154 1 ^3B3u -108.8523256575 2 ^3B3u -108.7689568152 3 ^3B3u -108.7160677685 1 ^1B2u -108.8024195693 2 ^1B2u -108.6835567617 3 ^1B2u -108.6682848762 1 ^3B2u -108.8523256575 2 ^3B2u -108.7689568157 3 ^3B2u -108.7160677656 1 ^1B1g -108.7122982417 2 ^1B1g -108.6656959363 3 ^1B1g -108.6422056523 1 ^3B1g -108.7842724550 2 ^3B1g -108.7328428038 3 ^3B1g -108.6860924304 1 ^1B1u -108.9539870982 2 ^1B1u -108.7867890923 3 ^1B1u -108.5156673342 1 ^3B1u -109.0666399963 2 ^3B1u -109.0145396795 3 ^3B1u -108.6332928112 1 ^1B2g -108.9670273868 2 ^1B2g -108.5726578176 3 ^1B2g -108.5251400264 1 ^3B2g -109.0144670680 2 ^3B2g -108.6173183358 3 ^3B2g -108.5785206661 1 ^1B3g -108.9670273868 2 ^1B3g -108.5726578176 3 ^1B3g -108.5251400264 1 ^3B3g -109.0144670680 2 ^3B3g -108.6173183358 3 ^3B3g -108.5785206661 1 ^1Au -108.9710966789 2 ^1Au -108.9539855377 3 ^1Au -108.3888196790 1 ^3Au -109.0145420414 2 ^3Au -108.9840123750 3 ^3Au -108.5460776607 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1389.514 277.529 Date and time (Linux) : Wed Oct 9 09:14:40 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 23 minutes 10 seconds Total wall time used in DALTON: 4 minutes 38 seconds Date and time (Linux) : Wed Oct 9 09:14:40 2019 Host name : nazare020.cluster