************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:25:51 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 0.65000000 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 0.6500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000 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: 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.313465 0.000000 1.000000 0.000000 IC 3.313465 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 152522.82 MHz ( 5.087614 cm-1) @ Nuclear repulsion energy : 37.692307692308 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.939387 -1.439101 -0.315847 Huckel EHT eigenvalues for symmetry : 2 -0.744600 Huckel EHT eigenvalues for symmetry : 3 -0.744600 Huckel EHT eigenvalues for symmetry : 5 -15.733567 -0.770915 -0.078782 Huckel EHT eigenvalues for symmetry : 6 -0.272800 Huckel EHT eigenvalues for symmetry : 7 -0.272800 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:25:51 2019 Host name : nazare078.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -106.641068858 4.35D+00 -1.07D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.961090 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -107.440935462 9.40D-01 -8.00D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.922829 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -107.477628468 1.78D-01 -3.67D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934008 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -107.480223663 2.72D-02 -2.60D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934400 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -107.480298556 2.75D-03 -7.49D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934445 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -107.480299404 2.80D-04 -8.48D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934449 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -107.480299412 1.46D-05 -7.39D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934449 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -107.480299412 7.32D-07 -1.37D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 8 iterations ! @ Converged SCF energy, gradient: -107.480299411835 7.32D-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 -15.70280997 -1.66937807 -0.64622683 0.71693870 0.87765268 1.68320194 2.94556581 3.84920891 2 B3u -0.88595184 0.70007234 2.47587013 3 B2u -0.88595184 0.70007234 2.47587013 4 B1g 1.68320194 5 B1u -15.59674818 -0.61745789 0.62618030 1.60172704 2.39433832 2.65458270 4.79856067 7.40120432 6 B2g 0.43147648 1.24273442 3.76438691 7 B3g 0.43147648 1.24273442 3.76438691 8 Au 2.65458270 E(LUMO) : 0.43147648 au (symmetry 6) - E(HOMO) : -0.61745789 au (symmetry 5) ------------------------------------------ gap : 1.04893438 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -107.480299411835 @ Nuclear repulsion: 37.692307692308 @ Electronic energy: -145.172607104142 @ Final gradient norm: 0.000000732022 Date and time (Linux) : Wed Oct 9 08:25:51 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.6988 -0.1329 0.0730 0.1060 -0.2649 0.0000 0.6504 2 N :s -0.0023 0.5296 0.3073 0.3852 -1.2211 0.0000 1.3781 3 N :s 0.0052 -0.1828 0.1825 -0.0113 1.8019 -0.0000 -1.3684 4 N :pz -0.0144 -0.4856 0.7410 -0.5127 -0.3498 0.0000 0.1740 5 N :pz 0.0058 0.2063 -0.1471 1.6818 0.0127 0.0000 0.9320 6 N :dxx -0.0024 -0.0064 0.0070 0.0046 -0.1176 -0.2885 0.4041 7 N :dyy -0.0024 -0.0064 0.0070 0.0046 -0.1176 0.2885 0.4041 8 N :dzz 0.0033 0.0465 -0.0478 -0.0325 -0.2571 -0.0000 -0.5113 Orbital 8 1 N :s 0.9259 2 N :s 4.1732 3 N :s -1.7426 4 N :pz 0.5798 5 N :pz 0.0416 6 N :dxx -0.3824 7 N :dyy -0.3824 8 N :dzz -1.0957 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.7040 0.7123 0.6424 2 N :px -0.1945 -0.9417 -0.4318 3 N :dxz -0.0530 -0.0675 0.7240 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.7040 0.7123 0.6424 2 N :py -0.1945 -0.9417 -0.4318 3 N :dyz -0.0530 -0.0675 0.7240 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.5771 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7166 -0.0115 -0.0300 -0.5614 -0.0619 0.0000 -0.1670 2 N :s 0.0244 0.5345 0.2498 -2.0864 -0.6343 -0.0000 1.0999 3 N :s -0.0006 -0.0644 15.1254 20.7850 11.3758 0.0000 13.9014 4 N :pz -0.0122 0.3904 0.1436 -0.8965 0.2326 -0.0000 -0.2514 5 N :pz 0.0023 0.0446 -5.4252 -5.1965 -3.5120 -0.0000 -3.7526 6 N :dxx -0.0019 0.0055 -0.0327 -0.1006 -0.3242 -0.5007 -0.8311 7 N :dyy -0.0019 0.0055 -0.0327 -0.1006 -0.3242 0.5007 -0.8311 8 N :dzz 0.0002 0.0004 0.0221 -0.1065 0.3420 0.0000 -0.5695 Orbital 8 1 N :s 2.3310 2 N :s 7.8234 3 N :s -5.0949 4 N :pz -3.7885 5 N :pz 1.7732 6 N :dxx -0.3029 7 N :dyy -0.3029 8 N :dzz 0.5376 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.4749 -0.9793 -2.1525 2 N :px 1.1770 1.9497 0.2179 3 N :dxz -0.0110 -0.3417 1.5579 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.4749 -0.9793 -2.1525 2 N :py 1.1770 1.9497 0.2179 3 N :dyz -0.0110 -0.3417 1.5579 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 1.0014 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 08:25:51 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -107.7064179293157338 Iter. 1: Coupled cluster CC2 energy : -107.7064089315962008 Iter. 2: Coupled cluster CC2 energy : -107.7070907837218385 Iter. 3: Coupled cluster CC2 energy : -107.7071220439602541 Iter. 4: Coupled cluster CC2 energy : -107.7071177719557511 Iter. 5: Coupled cluster CC2 energy : -107.7071179057955987 Iter. 6: Coupled cluster CC2 energy : -107.7071179693719643 Iter. 7: Coupled cluster CC2 energy : -107.7071179667608334 CC2 energy converged to within 0.10D-07 is -107.707117966761 Final 2-norm of the CC vector function: 6.63087182D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.4802994118 Total MP2 energy: -107.7064179293 Total CC2 energy: -107.7071179668 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8936247370 24.3167660568 2 0.9747345881 26.5238773782 3 1.1015282545 29.9741085511 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.813493229807449 @@ 1 2 -106.732383378708818 @@ 1 3 -106.605589712270969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4435 % Double Excitation Contribution : 2.5565 % ||T1||/||T2|| : 6.1739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.209916 | | 5 5 | 1 2 | 26 | | 0.942355 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.043322 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.033678 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.047330 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.050678 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.036573 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.050678 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.036573 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.038388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197427 Printed all double excitations greater than 0.031978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6429 % Double Excitation Contribution : 3.3571 % ||T1||/||T2|| : 5.3654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.934950 | | 5 5 | 1 2 | 26 | | 0.234933 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.040027 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.041019 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.041019 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.040250 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.063085 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.041243 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.063085 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.041243 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.045454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9749 % Double Excitation Contribution : 3.0251 % ||T1||/||T2|| : 5.6619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.957070 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.039795 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.039795 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.055081 | | 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.039553 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.055081 | | 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.039553 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.043065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196952 Printed all double excitations greater than 0.034786 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7907446202 21.5172556725 2 0.9570850838 26.0436099364 3 1.0137784367 27.5863145438 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.916373346550500 @@ 1 2 -106.750032882980662 @@ 1 3 -106.693339530098214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5929 % Double Excitation Contribution (+/-): 0.1178 % / 0.2893 % ||T1||/||T2|| : 15.6405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.470340 | | 5 5 | 1 2 | 26 | | 0.852285 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.015440 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.015440 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.014476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199592 Printed all double excitations greater than 0.012761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7333 % Double Excitation Contribution (+/-): 0.3904 % / 0.8762 % ||T1||/||T2|| : 8.8288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.879152 | | 5 5 | 1 2 | 26 | | 0.443050 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.028282 | | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.022817 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.022817 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.025548 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.025548 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.031528 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.031528 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.023428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198729 Printed all double excitations greater than 0.022509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0344 % Double Excitation Contribution (+/-): 0.3304 % / 0.6352 % ||T1||/||T2|| : 10.1273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.904921 | | 2 2 | 1 1 | 16 | | -0.235337 | | 3 3 | 1 1 | 18 | | -0.235337 | | 5 5 | 1 2 | 26 | | 0.227290 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.020224 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.025915 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.025915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019653 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6757855329 18.3890597785 2 0.9122042892 24.8223413918 3 1.2139686090 33.0337662372 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.031332433891151 @@ 2 2 -106.794913677546717 @@ 2 3 -106.493149357801300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2718 % Double Excitation Contribution : 2.7282 % ||T1||/||T2|| : 5.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.977848 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.074449 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.040861 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.057171 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039569 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.046365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4419 % Double Excitation Contribution : 2.5581 % ||T1||/||T2|| : 6.1718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.981737 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.055328 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.043748 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.052672 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.037310 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.053405 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.037511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.031988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4877 % Double Excitation Contribution : 2.5123 % ||T1||/||T2|| : 6.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.983331 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.056501 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.046391 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.060229 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.054170 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.033261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.031700 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5700217223 15.5110800928 2 0.8836868041 24.0463411471 3 1.1949545726 32.5163679889 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.137096244488973 @@ 2 2 -106.823431162681828 @@ 2 3 -106.512163394145858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3920 % Double Excitation Contribution (+/-): 0.1545 % / 0.4536 % ||T1||/||T2|| : 12.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.982090 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.017516 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017739 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.017708 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025867 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018589 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2542 % Double Excitation Contribution (+/-): 0.2067 % / 0.5391 % ||T1||/||T2|| : 11.5366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.988343 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.018900 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021182 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.026270 | | 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.018062 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.026355 | | 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.018345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3144 % Double Excitation Contribution (+/-): 0.1588 % / 0.5268 % ||T1||/||T2|| : 12.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.987986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.024807 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | 0.019417 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.023093 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.022219 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.026871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016560 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6757855329 18.3890597785 2 0.9122042892 24.8223413918 3 1.2139686090 33.0337662372 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.031332433891137 @@ 3 2 -106.794913677546717 @@ 3 3 -106.493149357801300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2718 % Double Excitation Contribution : 2.7282 % ||T1||/||T2|| : 5.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.977848 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.057171 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039569 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.074449 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.040861 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.046365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4419 % Double Excitation Contribution : 2.5581 % ||T1||/||T2|| : 6.1718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.981737 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.055328 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.043748 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.053405 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.037511 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.052672 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.037310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197425 Printed all double excitations greater than 0.031988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4877 % Double Excitation Contribution : 2.5123 % ||T1||/||T2|| : 6.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.983331 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.056501 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.060229 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.054170 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.046391 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.033261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197472 Printed all double excitations greater than 0.031700 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5700217223 15.5110800928 2 0.8836868041 24.0463411471 3 1.1949545726 32.5163679889 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.137096244488959 @@ 3 2 -106.823431162681828 @@ 3 3 -106.512163394145858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3920 % Double Excitation Contribution (+/-): 0.1545 % / 0.4536 % ||T1||/||T2|| : 12.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.982090 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025867 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018589 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.017516 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017739 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020273 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.017708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2542 % Double Excitation Contribution (+/-): 0.2067 % / 0.5391 % ||T1||/||T2|| : 11.5366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.988343 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.018900 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021182 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.026355 | | 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.018345 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.026270 | | 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.018062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3144 % Double Excitation Contribution (+/-): 0.1588 % / 0.5268 % ||T1||/||T2|| : 12.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.987986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.024807 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.022219 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.026871 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.023093 | | 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | -0.019417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016560 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no.295 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1449770333 31.1564099638 2 1.1500399800 31.2941797529 3 1.7834737479 48.5307893829 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.562140933495272 @@ 4 2 -106.557077986749718 @@ 4 3 -105.923644218846832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0925 % Double Excitation Contribution : 1.9075 % ||T1||/||T2|| : 7.1711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700319 | | 3 2 | 1 1 | 4 | | 0.700319 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.034380 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.031306 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.031306 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.034380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1855 % Double Excitation Contribution : 1.8145 % ||T1||/||T2|| : 7.3560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.700660 | | 3 2 | 1 1 | 4 | | 0.700660 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.029556 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.029556 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.029556 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.029556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198177 Printed all double excitations greater than 0.026941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6924 % Double Excitation Contribution : 3.3076 % ||T1||/||T2|| : 5.4068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.980721 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.105406 | | 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.049958 | | 6 1 3 5 | 2 5 1 2 | 8 34 | 1374 | -0.040650 | | 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.049958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196665 Printed all double excitations greater than 0.036374 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 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 1.1230190450 30.5589027090 2 1.1514738525 31.3331974091 3 1.7666252922 48.0723195805 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.584098921744385 @@ 4 2 -106.555644114222517 @@ 4 3 -105.940492674583453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4793 % Double Excitation Contribution (+/-): 0.1216 % / 0.3991 % ||T1||/||T2|| : 13.8226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.705186 | | 3 2 | 1 1 | 4 | | 0.705186 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004068 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.003529 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.003965 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004068 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.003529 | | 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003569 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.003022 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003569 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.003965 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003022 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.003807 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007848 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005680 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.009655 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.005436 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003644 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006037 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.009034 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.005311 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.009383 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.003892 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005680 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009655 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003644 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.003807 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005436 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007848 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004380 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006295 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004380 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008741 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006295 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.004456 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.008573 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.009993 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006037 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009034 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009383 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.005311 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.003892 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.004456 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.008573 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.009993 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.003595 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004612 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004251 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.005450 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004355 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.013765 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003265 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.012232 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008063 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.011565 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005023 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.006722 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.009417 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.010816 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003360 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003679 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.002977 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.008263 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005462 | | 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.003298 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004251 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005450 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004355 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.009417 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.010816 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.002977 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.008263 | | 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.003298 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005462 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003595 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004612 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.012232 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.013765 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003265 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008063 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.011565 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005023 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.006722 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003360 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003679 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.003381 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.002998 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008350 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.003878 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.003381 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003234 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.002998 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008350 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.003878 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003234 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003836 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003836 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.003501 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005955 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004577 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.003395 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006257 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007533 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.005703 | | 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.003160 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.004033 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.003501 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.004033 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006257 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007533 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.005703 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005955 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004577 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.003395 | | 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | 0.003160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4231 % Double Excitation Contribution (+/-): 0.1237 % / 0.4532 % ||T1||/||T2|| : 13.1279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.705062 | | 3 2 | 1 1 | 4 | | 0.705062 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016434 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.016434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.015191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3597 % Double Excitation Contribution (+/-): 0.1678 % / 0.4725 % ||T1||/||T2|| : 12.4572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.992964 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | -0.016958 | | 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | -0.016958 | | 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.024453 | | 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.017556 | | 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.020181 | | 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.024453 | | 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.017556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016004 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8660891820 23.5674854920 2 0.8685069205 23.6332755026 3 0.9609167061 26.1478736837 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.841028784741795 @@ 5 2 -106.838611046267232 @@ 5 3 -106.746201260650679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0562 % Double Excitation Contribution : 1.9438 % ||T1||/||T2|| : 7.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.692275 | | 7 3 | 1 1 | 22 | | -0.692275 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.032934 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.032934 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.035399 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.035399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2741 % Double Excitation Contribution : 2.7259 % ||T1||/||T2|| : 5.9737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.330719 | | 5 1 | 1 3 | 13 | | 0.901245 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.056978 | | 5 1 1 1 | 2 2 3 3 | 14 12 | 388 | 0.033214 | | 5 1 1 1 | 4 2 3 3 | 16 12 | 390 | 0.033214 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.069074 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.037728 | | 5 3 1 3 | 3 2 1 1 | 3 19 | 615 | -0.033689 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.038464 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.037728 | | 1 5 5 5 | 4 2 1 1 | 28 21 | 708 | -0.033689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0743 % Double Excitation Contribution : 2.9257 % ||T1||/||T2|| : 5.7602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.795440 | | 1 5 | 2 2 | 31 | | -0.260764 | | 6 2 | 1 1 | 19 | | -0.349320 | | 7 3 | 1 1 | 22 | | -0.349320 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.064578 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.064578 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.051971 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.040176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197053 Printed all double excitations greater than 0.034209 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7767069500 21.1352712361 2 0.8063050490 21.9406764785 3 0.8249101260 22.4469463759 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.930411016719290 @@ 5 2 -106.900812917770565 @@ 5 3 -106.882207840809500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6040 % Double Excitation Contribution (+/-): 0.1214 % / 0.2747 % ||T1||/||T2|| : 15.8589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.293142 | | 5 1 | 1 3 | 13 | | 0.474530 | | 6 2 | 1 1 | 19 | | 0.555249 | | 7 3 | 1 1 | 22 | | 0.555249 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 214 | 0.002552 | | 5 1 1 1 | 4 2 1 3 | 4 12 | (-) 378 | -0.002537 | | 5 1 1 1 | 5 2 1 3 | 5 12 | (+) 379 | -0.002981 | | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.005223 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.007733 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.009305 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.009305 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003208 | | 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006123 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.005763 | | 1 1 5 1 | 3 1 1 2 | 27 6 | (-) 197 | -0.002864 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.006305 | | 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.004073 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.002907 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003750 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003933 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003056 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.005735 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.007055 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | 0.003034 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003154 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003011 | | 1 2 5 2 | 5 2 1 1 | 29 17 | (-) 573 | -0.002536 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010306 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008489 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004777 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003358 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.011146 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.005744 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.003657 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.003981 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.002978 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002792 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.002907 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003750 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003933 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003056 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005735 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007055 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003034 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.005744 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.003657 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.003981 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004768 | | 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.003230 | | 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.003016 | | 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.006863 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003154 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003011 | | 6 5 2 5 | 2 1 1 1 | 20 20 | (-) 666 | -0.002536 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007548 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.008489 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003674 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002792 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.002978 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.005451 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010306 | | 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.002569 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004777 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003358 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.011146 | | 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.003791 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.004868 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004868 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003545 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003545 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.007790 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007790 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004461 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004107 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002522 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003764 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003116 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.002862 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003259 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.003571 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.003571 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.005108 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007159 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.002634 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003281 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003271 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.003546 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.009944 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004311 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.005749 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.005749 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003105 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.005750 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003207 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007790 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.007790 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004461 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004107 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002522 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.003571 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003764 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003116 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.002862 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003259 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.003571 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.005108 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007159 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.002634 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003281 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.009944 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004311 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003271 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003546 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.005749 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.005750 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.005749 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003105 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003207 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003933 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003933 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007548 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004768 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003674 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.199604 Printed all double excitations greater than 0.002517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5050 % Double Excitation Contribution (+/-): 0.1387 % / 0.3563 % ||T1||/||T2|| : 14.1783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.425017 | | 5 1 | 1 3 | 13 | | 0.677887 | | 6 2 | 1 1 | 19 | | -0.398484 | | 7 3 | 1 1 | 22 | | -0.398484 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.017198 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.017198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.014071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5317 % Double Excitation Contribution (+/-): 0.1263 % / 0.3420 % ||T1||/||T2|| : 14.5787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690638 | | 7 3 | 1 1 | 22 | | 0.690638 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004809 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | -0.003612 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.005077 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.003846 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.008240 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011193 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | 0.003525 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | -0.003615 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.003426 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.004166 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013184 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.012054 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.008069 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.009310 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004394 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004397 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005852 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004392 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.004092 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004682 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.003852 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.005480 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003795 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003718 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.006846 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004958 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003194 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004809 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.003612 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005077 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003846 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.008240 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.011193 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.003525 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003615 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.004092 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004682 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.003852 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005480 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004051 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.006846 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003194 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003426 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004166 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009671 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.012054 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003832 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004958 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003795 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003718 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.002855 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.008069 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013184 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.009310 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004394 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004397 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005852 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004392 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.002813 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.002813 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004178 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004178 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009660 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.007008 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005687 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.004685 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003299 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003395 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.002906 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004752 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003923 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004181 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.003762 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005182 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.002743 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.002879 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003331 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003005 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004314 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.004114 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.004845 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.008363 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.004998 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003654 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.002974 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003759 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003191 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.006756 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003399 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003368 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003628 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007008 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009660 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005687 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004685 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003299 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003395 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002906 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004752 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003923 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004181 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003762 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005182 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.002743 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003005 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.002879 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003331 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004314 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003368 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.008363 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.004998 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003759 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004114 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004845 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003654 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.002974 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003191 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.006756 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003399 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003628 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004544 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.005274 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.002988 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.002902 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004214 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004544 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.005274 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.002988 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009671 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.004051 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003832 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.002855 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.002902 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.002737 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6418088101 17.4645061207 2 0.8977536500 24.4291194961 3 1.1499556277 31.2918844105 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.065309156671461 @@ 6 2 -106.809364316758860 @@ 6 3 -106.557162339033894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2704 % Double Excitation Contribution : 2.7296 % ||T1||/||T2|| : 5.9695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.974851 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.040048 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.072262 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.054628 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.038405 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.044828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197251 Printed all double excitations greater than 0.033043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5734 % Double Excitation Contribution : 2.4266 % ||T1||/||T2|| : 6.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.984759 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.036899 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.053292 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.053495 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.037414 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.057973 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.031491 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.038400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9906 % Double Excitation Contribution : 3.0094 % ||T1||/||T2|| : 5.6770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.981382 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.062823 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.056336 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.050358 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.071273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034696 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5774723508 15.7138220086 2 0.8839503205 24.0535117936 3 1.1348825660 30.8817255357 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.129645615949258 @@ 6 2 -106.823167646261766 @@ 6 3 -106.572235400794924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3332 % Double Excitation Contribution (+/-): 0.1829 % / 0.4839 % ||T1||/||T2|| : 12.2050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.979838 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.017832 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.016990 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.026146 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.018670 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020621 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.017061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3219 % Double Excitation Contribution (+/-): 0.1785 % / 0.4996 % ||T1||/||T2|| : 12.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.989583 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.018158 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.018727 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026089 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.017922 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.026215 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.018336 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.019217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0800 % Double Excitation Contribution (+/-): 0.2541 % / 0.6660 % ||T1||/||T2|| : 10.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.986729 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.022408 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.031244 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029342 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.025004 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.026103 | | 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.023833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019184 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6418088101 17.4645061207 2 0.8977536500 24.4291194961 3 1.1499556277 31.2918844105 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.065309156671447 @@ 7 2 -106.809364316758860 @@ 7 3 -106.557162339033894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2704 % Double Excitation Contribution : 2.7296 % ||T1||/||T2|| : 5.9695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.974851 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.038405 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.072262 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.054628 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.040048 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.044828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197251 Printed all double excitations greater than 0.033043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5734 % Double Excitation Contribution : 2.4266 % ||T1||/||T2|| : 6.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.984759 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.037414 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.053292 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.053495 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.036899 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.057973 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.031491 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.038400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.031155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9906 % Double Excitation Contribution : 3.0094 % ||T1||/||T2|| : 5.6770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.981382 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.062823 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.050358 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.056336 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.071273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034696 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5774723508 15.7138220086 2 0.8839503205 24.0535117936 3 1.1348825660 30.8817255357 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.129645615949244 @@ 7 2 -106.823167646261751 @@ 7 3 -106.572235400794938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3332 % Double Excitation Contribution (+/-): 0.1829 % / 0.4839 % ||T1||/||T2|| : 12.2050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.979838 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.018670 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.016990 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.017061 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.026146 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017832 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3219 % Double Excitation Contribution (+/-): 0.1785 % / 0.4996 % ||T1||/||T2|| : 12.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.989583 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.018336 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.018727 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026089 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.017922 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.026215 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.018158 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.019217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0800 % Double Excitation Contribution (+/-): 0.2541 % / 0.6660 % ||T1||/||T2|| : 10.3774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.986729 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.022408 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.031244 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.023833 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.025004 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029342 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.026103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019184 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8594944560 23.3880338672 2 0.8660893119 23.5674890264 3 1.5998683574 43.5346325592 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.847623510808731 @@ 8 2 -106.841028654853673 @@ 8 3 -106.107249609338680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3876 % Double Excitation Contribution : 1.6124 % ||T1||/||T2|| : 7.8116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.691248 | | 7 2 | 1 1 | 4 | | -0.691246 | +-----------------------------------------------------------------------------+ | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.029104 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.029104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0562 % Double Excitation Contribution : 1.9438 % ||T1||/||T2|| : 7.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.692271 | | 7 2 | 1 1 | 4 | | 0.692279 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.035403 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.035405 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.029657 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.029656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7852 % Double Excitation Contribution : 3.2148 % ||T1||/||T2|| : 5.4869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | -0.686544 | | 7 2 | 2 1 | 5 | | 0.686634 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.036058 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.040547 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.037582 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.036053 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.037578 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.040540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196759 Printed all double excitations greater than 0.035860 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8249107664 22.4469638032 2 0.8580954761 23.3499656883 3 1.5682882090 42.6752930063 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.882207200369209 @@ 8 2 -106.849022490685655 @@ 8 3 -106.138829757789196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5317 % Double Excitation Contribution (+/-): 0.1263 % / 0.3420 % ||T1||/||T2|| : 14.5790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.690638 | | 7 2 | 1 1 | 4 | | 0.690638 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005077 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003982 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005015 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003933 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004742 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003933 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005077 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009671 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.002855 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005015 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003982 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004052 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003832 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004742 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004178 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004178 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.002812 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.002812 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009661 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007008 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005687 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004685 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003299 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003395 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002907 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005182 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004752 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003923 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004180 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.003762 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.002742 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.002879 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003331 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004314 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003368 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003005 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004114 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004845 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.002902 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.008362 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.004998 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003654 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002974 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003760 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.006756 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003399 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003191 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003628 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007008 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009661 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005687 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004685 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003299 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003395 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002907 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004752 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003923 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004180 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.003762 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005182 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.002742 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003005 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.002879 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003191 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.008362 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.004998 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003760 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.006756 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003654 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002974 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003331 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004314 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004114 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004845 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003368 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.002902 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003399 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003628 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003613 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004544 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.005275 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003846 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.011588 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.002946 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004214 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004092 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004682 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.008239 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.011193 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003525 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003615 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.003852 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.005480 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002988 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003426 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004166 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.009310 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004459 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005852 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004392 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004809 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.013647 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004196 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004394 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004397 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006184 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002988 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003426 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004166 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004809 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003613 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009671 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.011588 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.002855 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.002946 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.013647 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004544 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.005275 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003846 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004196 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.008239 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.011193 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003525 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003615 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.009310 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004052 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006184 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003832 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005852 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004392 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004394 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004397 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004214 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004459 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004092 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004682 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.003852 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.005480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.002737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3825 % Double Excitation Contribution (+/-): 0.1552 % / 0.4623 % ||T1||/||T2|| : 12.6862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.694497 | | 7 2 | 1 1 | 4 | | 0.694497 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.017524 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.017524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.015716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0550 % Double Excitation Contribution (+/-): 0.2014 % / 0.7437 % ||T1||/||T2|| : 10.2379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.686682 | | 7 2 | 2 1 | 5 | | 0.686682 | +-----------------------------------------------------------------------------+ | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.020093 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.020093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019443 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -107.7071179667608334 Iter. 1: Coupled cluster CCSD energy : -107.7177728597559820 Iter. 2: Coupled cluster CCSD energy : -107.7212333813574503 Iter. 3: Coupled cluster CCSD energy : -107.7212179196868220 Iter. 4: Coupled cluster CCSD energy : -107.7212430053594829 Iter. 5: Coupled cluster CCSD energy : -107.7212439609629513 Iter. 6: Coupled cluster CCSD energy : -107.7212441063022368 Iter. 7: Coupled cluster CCSD energy : -107.7212442328291502 Iter. 8: Coupled cluster CCSD energy : -107.7212442182748049 Iter. 9: Coupled cluster CCSD energy : -107.7212442162370110 CCSD energy converged to within 0.10D-07 is -107.721244216237 Final 2-norm of the CC vector function: 8.85201489D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.4802994118 Total RSTAR energy: -107.7071179668 Total CCSD energy: -107.7212442162 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8878338338 24.1591875669 2 0.9709379781 26.4205663649 3 1.0921474263 29.7188432322 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.833410382409753 @@ 1 2 -106.750306238183001 @@ 1 3 -106.629096789892770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0640 % Double Excitation Contribution : 3.9360 % ||T1||/||T2|| : 4.9403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.241348 | | 5 5 | 1 2 | 26 | | 0.925571 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.061048 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.046273 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.058795 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.053937 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.053937 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196025 Printed all double excitations greater than 0.039678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4447 % Double Excitation Contribution : 4.5553 % ||T1||/||T2|| : 4.5774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.920100 | | 5 5 | 1 2 | 26 | | 0.268513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.048441 | | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.052133 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.042804 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.042804 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.048267 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.070944 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045357 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.070944 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045357 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.047248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3751 % Double Excitation Contribution : 4.6249 % ||T1||/||T2|| : 4.5412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.946130 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.058158 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.058158 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.064394 | | 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.044052 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.064394 | | 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.044052 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.049662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195320 Printed all double excitations greater than 0.043011 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7887470455 21.4628989007 2 0.9550661984 25.9886732713 3 1.0091521973 27.4604281657 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.932497170694219 @@ 1 2 -106.766178017810375 @@ 1 3 -106.712092018985942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3970 % Double Excitation Contribution (+/-): 0.1281 % / 0.4749 % ||T1||/||T2|| : 12.8385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.476861 | | 5 5 | 1 2 | 26 | | 0.847620 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.016328 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016264 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.017597 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.017597 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5241 % Double Excitation Contribution (+/-): 0.3227 % / 1.1532 % ||T1||/||T2|| : 8.1703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.872142 | | 5 5 | 1 2 | 26 | | 0.438405 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.039420 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026160 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026160 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035008 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035008 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.025351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6526 % Double Excitation Contribution (+/-): 0.3817 % / 0.9657 % ||T1||/||T2|| : 8.5567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.900724 | | 2 2 | 1 1 | 16 | | -0.227649 | | 3 3 | 1 1 | 18 | | -0.227649 | | 5 5 | 1 2 | 26 | | 0.245415 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031404 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198648 Printed all double excitations greater than 0.023216 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6699457658 18.2301516337 2 0.9044184162 24.6104770098 3 1.2043220500 32.7712700161 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.051298450410357 @@ 2 2 -106.816825800035900 @@ 2 3 -106.516922166200459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6667 % Double Excitation Contribution : 4.3333 % ||T1||/||T2|| : 4.6986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.969886 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.103782 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.049766 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.068565 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.043904 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.052518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195619 Printed all double excitations greater than 0.041633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0373 % Double Excitation Contribution : 3.9627 % ||T1||/||T2|| : 4.9230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.975408 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.073277 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.042442 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044147 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.061431 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.041509 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.063899 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7796 % Double Excitation Contribution : 4.2204 % ||T1||/||T2|| : 4.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.974270 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.059159 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.046333 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.076729 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.068432 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.055092 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.053817 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.049767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041087 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5679197565 15.4538826941 2 0.8768027984 23.8590178237 3 1.1866627659 32.2907364502 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.153324459751715 @@ 2 2 -106.844441417833394 @@ 2 3 -106.534581450349833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1704 % Double Excitation Contribution (+/-): 0.1457 % / 0.6839 % ||T1||/||T2|| : 10.9334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.980598 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.018503 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019956 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.018625 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.033585 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022112 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9261 % Double Excitation Contribution (+/-): 0.2115 % / 0.8623 % ||T1||/||T2|| : 9.5979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.986819 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025376 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.032296 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.031922 | | 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.020757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9320 % Double Excitation Contribution (+/-): 0.1600 % / 0.9079 % ||T1||/||T2|| : 9.6247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.986475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.025917 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.023956 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.028352 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.036951 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.030193 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.023946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020669 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6699457658 18.2301516337 2 0.9044184162 24.6104770098 3 1.2043220500 32.7712700161 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.051298450410357 @@ 3 2 -106.816825800035900 @@ 3 3 -106.516922166200459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6667 % Double Excitation Contribution : 4.3333 % ||T1||/||T2|| : 4.6986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.969886 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.068565 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.043904 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.103782 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.049766 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.052518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195619 Printed all double excitations greater than 0.041633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0373 % Double Excitation Contribution : 3.9627 % ||T1||/||T2|| : 4.9230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.975408 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.073277 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.042442 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044147 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.063899 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042080 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.061431 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.041509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195997 Printed all double excitations greater than 0.039813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7796 % Double Excitation Contribution : 4.2204 % ||T1||/||T2|| : 4.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.974270 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.059159 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.076729 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.068432 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.046333 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.055092 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.053817 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.049767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195734 Printed all double excitations greater than 0.041087 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5679197565 15.4538826941 2 0.8768027984 23.8590178237 3 1.1866627659 32.2907364502 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.153324459751730 @@ 3 2 -106.844441417833380 @@ 3 3 -106.534581450349833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1704 % Double Excitation Contribution (+/-): 0.1457 % / 0.6839 % ||T1||/||T2|| : 10.9334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.980598 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.033585 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022112 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.018503 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019956 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024886 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.018625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9261 % Double Excitation Contribution (+/-): 0.2115 % / 0.8623 % ||T1||/||T2|| : 9.5979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.986819 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025376 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.031922 | | 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.020757 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.032296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9320 % Double Excitation Contribution (+/-): 0.1600 % / 0.9079 % ||T1||/||T2|| : 9.6247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.986475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.025917 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.028352 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.036951 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.023956 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.030193 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.023946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020669 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1342299448 30.8639668112 2 1.1380297373 30.9673644245 3 1.2371359325 33.6641811801 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.587014271406503 @@ 4 2 -106.583214478920354 @@ 4 3 -106.484108283704757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7065 % Double Excitation Contribution : 3.2935 % ||T1||/||T2|| : 5.4188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695355 | | 3 2 | 1 1 | 4 | | 0.695355 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040213 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.038205 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.038205 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6047 % Double Excitation Contribution : 3.3953 % ||T1||/||T2|| : 5.3341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694999 | | 3 2 | 1 1 | 4 | | 0.694999 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036929 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.036929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196575 Printed all double excitations greater than 0.036853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5664 % Double Excitation Contribution : 99.4336 % ||T1||/||T2|| : 0.0755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.061776 | | 8 5 | 1 2 | 9 | | 0.042607 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.686475 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.668573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.015051 Printed all double excitations greater than 0.199433 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1128232735 30.2814616528 2 1.1394859467 31.0069898987 3 1.2095393501 32.9132399726 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.608420942743152 @@ 4 2 -106.581758269491871 @@ 4 3 -106.511704866138501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1035 % Double Excitation Contribution (+/-): 0.1471 % / 0.7493 % ||T1||/||T2|| : 10.5143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703858 | | 3 2 | 1 1 | 4 | | 0.703858 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004145 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004545 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004145 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005130 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004545 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005130 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005164 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008449 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005706 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010970 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006770 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004842 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006505 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011394 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.003854 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007784 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016494 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007279 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005706 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010970 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004842 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005164 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006770 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008449 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004108 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006993 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004108 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008395 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006993 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.006130 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.010449 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015009 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006505 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011394 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.016494 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.003854 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007784 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007279 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.006130 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.010449 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.015009 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005955 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.003982 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006964 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004273 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.015874 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004545 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014399 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.010031 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016682 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005158 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008255 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.011133 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.014072 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004633 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005283 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011662 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004331 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005007 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.003982 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006964 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004273 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.011133 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.014072 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011662 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004331 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005007 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005955 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014399 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.015874 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004545 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.010031 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.016682 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005158 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008255 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004633 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005283 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005529 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005842 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005211 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004240 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017213 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.008276 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005529 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005842 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004403 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004120 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004125 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005211 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004240 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017213 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008276 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004120 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004125 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004403 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006530 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006530 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005215 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006674 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005162 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.003926 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.006197 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004481 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006535 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.009829 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007649 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007596 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.006197 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004481 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007596 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005215 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006535 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.009829 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007649 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006674 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005162 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.003926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.003787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9963 % Double Excitation Contribution (+/-): 0.1555 % / 0.8482 % ||T1||/||T2|| : 9.9315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.703549 | | 3 2 | 1 1 | 4 | | 0.703549 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009481 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004289 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.006048 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004658 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | 0.004289 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.007359 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.006048 | | 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | 0.004669 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005318 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.004658 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.005318 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005458 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008762 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.004099 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008762 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007221 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007578 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012750 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.008050 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.017848 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007403 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | -0.004099 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.008762 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.005458 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.007221 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.008762 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | 0.004597 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | -0.004678 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004796 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | -0.004678 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.005879 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004796 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004796 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004796 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 188 | 0.004161 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.006308 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.011878 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.016240 | | 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | -0.004090 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.007578 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.012750 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.017848 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.008050 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.007403 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.006308 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011878 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016240 | | 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004090 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.006986 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006411 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004099 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006986 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004321 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.018432 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004579 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015899 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009650 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016654 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004974 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008150 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.006986 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.010799 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.013927 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004723 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005382 | | 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | -0.004385 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011551 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004385 | | 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | 0.004385 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005140 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | 0.004099 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.006986 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | 0.004321 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.010799 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.013927 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011551 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | 0.004385 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005140 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.006411 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015899 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.018432 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004579 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.009650 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.016654 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.004974 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.008150 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004723 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005382 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005382 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005382 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.004391 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005707 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006104 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.004968 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.017418 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.008215 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.005707 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006104 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | -0.004222 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | 0.004211 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.004968 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017418 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008215 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004222 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004211 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006800 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006800 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006320 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005339 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005885 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004126 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007641 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.004305 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010930 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.009855 | | 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.004245 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007741 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.004305 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.005885 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004126 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.007741 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.007641 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.010930 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009855 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.006320 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005339 | | 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.004245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.004007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.9132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0032 % Double Excitation Contribution (+/-): 1.0123 % / 98.9845 % ||T1||/||T2|| : 0.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.003676 | | 2 3 | 2 1 | 7 | | 0.001642 | | 3 2 | 1 1 | 4 | | 0.003676 | | 3 2 | 2 1 | 5 | | -0.001642 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.680715 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.668580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.001139 Printed all double excitations greater than 0.199997 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8594482424 23.3867763324 2 0.8632230550 23.4894942073 3 0.9562334782 26.0204365686 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.861795973842831 @@ 5 2 -106.858021161280192 @@ 5 3 -106.765010738079724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6479 % Double Excitation Contribution : 3.3521 % ||T1||/||T2|| : 5.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.687175 | | 7 3 | 1 1 | 22 | | -0.687175 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.067398 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.067398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196619 Printed all double excitations greater than 0.036617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8568 % Double Excitation Contribution : 4.1432 % ||T1||/||T2|| : 4.8100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.348813 | | 5 1 | 1 3 | 13 | | 0.887755 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.075864 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.044385 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.086610 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.048097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7557 % Double Excitation Contribution : 4.2443 % ||T1||/||T2|| : 4.7498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.746227 | | 1 5 | 2 2 | 31 | | -0.302891 | | 6 2 | 1 1 | 19 | | -0.377628 | | 7 3 | 1 1 | 22 | | -0.377628 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.070594 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.070594 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.066831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041204 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7733457259 21.0438076748 2 0.8024920109 21.8369184344 3 0.8220507222 22.3691380423 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.947898490329365 @@ 5 2 -106.918752205323059 @@ 5 3 -106.899193494019485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4960 % Double Excitation Contribution (+/-): 0.1230 % / 0.3810 % ||T1||/||T2|| : 14.0510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.282748 | | 5 1 | 1 3 | 13 | | 0.457754 | | 6 2 | 1 1 | 19 | | 0.564139 | | 7 3 | 1 1 | 22 | | 0.564139 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 3 | 5 12 | (+) 379 | -0.002843 | | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.005562 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.009680 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.010645 | | 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.002868 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.010645 | | 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.002868 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.004003 | | 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006459 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.007824 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007614 | | 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003778 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003755 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004150 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.002864 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.005567 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.007654 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003357 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003556 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010959 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008713 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004669 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004306 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012557 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.002946 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006350 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004064 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005355 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003005 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003755 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004150 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.002864 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005567 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007654 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006350 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004064 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005355 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004165 | | 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004389 | | 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.004163 | | 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007569 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003357 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003556 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007857 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.008713 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004020 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003005 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006105 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010959 | | 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003789 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004669 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004306 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012557 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002946 | | 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005860 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.006942 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.006942 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003598 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003972 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003598 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003972 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009397 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009397 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003358 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003358 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005452 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005728 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003651 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003782 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003466 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003110 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003840 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005175 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005175 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.007774 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007187 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003428 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003690 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004449 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.009090 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004473 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007324 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007324 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003237 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.005938 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004611 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009397 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009397 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003358 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005452 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005728 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003651 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005175 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003782 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003466 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003110 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003840 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003358 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005175 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.007774 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007187 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003428 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.009090 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004473 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003690 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004449 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007324 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.005938 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007324 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003237 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004611 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004150 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004150 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007857 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004165 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004020 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.002840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2676 % Double Excitation Contribution (+/-): 0.1407 % / 0.5917 % ||T1||/||T2|| : 11.6419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.433498 | | 5 1 | 1 3 | 13 | | 0.696754 | | 6 2 | 1 1 | 19 | | -0.375896 | | 7 3 | 1 1 | 22 | | -0.375896 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.020315 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.020315 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.017518 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.017518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4018 % Double Excitation Contribution (+/-): 0.1206 % / 0.4776 % ||T1||/||T2|| : 12.8902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690086 | | 7 3 | 1 1 | 22 | | 0.690086 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003168 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003168 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004311 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | -0.004165 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.005066 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.003587 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.008192 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.013211 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | -0.003562 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.003584 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.004720 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013577 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.012119 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.009334 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.011569 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004585 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005788 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006240 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005251 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003859 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004288 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004295 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006904 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003103 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003548 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.006858 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005650 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003551 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004311 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004165 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005066 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003587 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.008192 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.013211 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003562 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003859 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004288 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004295 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006904 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004076 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.006858 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003551 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003584 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004720 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.008304 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.012119 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003608 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005650 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003103 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003548 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.009334 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013577 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.011569 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004585 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005788 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006240 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005251 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004250 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004250 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004603 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004603 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011520 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.007539 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003684 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006687 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.006718 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003538 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003396 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004039 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003707 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004774 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004289 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004621 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004141 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007416 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.004300 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.004372 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003207 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003332 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003698 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005137 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.004318 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006122 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.008293 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008059 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003689 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005360 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004095 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003130 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008701 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003463 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003328 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003665 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005210 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007539 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011520 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003684 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006687 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006718 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003538 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003396 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003707 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004774 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004289 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004621 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004141 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007416 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.004300 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004372 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003698 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003207 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003332 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005137 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003665 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.008293 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008059 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004095 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004318 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006122 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003689 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005360 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003130 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008701 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003463 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003328 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005210 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004620 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006908 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005013 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006352 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004620 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006908 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005013 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.008304 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.004076 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003608 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003094 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6375763314 17.3493345177 2 0.8920957594 24.2751604601 3 1.1411203951 31.0514655011 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.083667884808634 @@ 6 2 -106.829148456875842 @@ 6 3 -106.580123821130613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9711 % Double Excitation Contribution : 4.0289 % ||T1||/||T2|| : 4.8806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.968264 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.047978 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.097753 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.063932 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041794 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.052668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195930 Printed all double excitations greater than 0.040144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1435 % Double Excitation Contribution : 3.8565 % ||T1||/||T2|| : 4.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.977183 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.040955 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.061445 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.063278 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.041638 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.064123 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.052459 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.051236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.039276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2835 % Double Excitation Contribution : 4.7165 % ||T1||/||T2|| : 4.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.971810 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056889 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.054401 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.072797 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.054462 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.046676 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.089004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043435 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5751419649 15.6504089808 2 0.8786786688 23.9100628527 3 1.1272523146 30.6740958348 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.146102251386168 @@ 6 2 -106.842565547476198 @@ 6 3 -106.593991901611574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1258 % Double Excitation Contribution (+/-): 0.1753 % / 0.6988 % ||T1||/||T2|| : 10.6487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.978536 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019800 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.034007 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022158 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0056 % Double Excitation Contribution (+/-): 0.1503 % / 0.8441 % ||T1||/||T2|| : 9.9782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.987922 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020639 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.032199 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.031783 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.020777 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6814 % Double Excitation Contribution (+/-): 0.2397 % / 1.0790 % ||T1||/||T2|| : 8.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.984928 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.024759 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.031180 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.038281 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.028836 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.023822 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.031906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022966 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6375763314 17.3493345177 2 0.8920957594 24.2751604601 3 1.1411203951 31.0514655011 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.083667884808634 @@ 7 2 -106.829148456875828 @@ 7 3 -106.580123821130599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9711 % Double Excitation Contribution : 4.0289 % ||T1||/||T2|| : 4.8806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.968264 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041794 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.097753 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.063932 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.047978 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.052668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195930 Printed all double excitations greater than 0.040144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1435 % Double Excitation Contribution : 3.8565 % ||T1||/||T2|| : 4.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.977183 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.041638 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.061445 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.063278 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.040955 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.064123 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.052459 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.051236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.039276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2835 % Double Excitation Contribution : 4.7165 % ||T1||/||T2|| : 4.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.971810 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056889 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.054401 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.072797 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.046676 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.054462 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.089004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043435 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5751419649 15.6504089808 2 0.8786786688 23.9100628527 3 1.1272523146 30.6740958348 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.146102251386168 @@ 7 2 -106.842565547476198 @@ 7 3 -106.593991901611588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1258 % Double Excitation Contribution (+/-): 0.1753 % / 0.6988 % ||T1||/||T2|| : 10.6487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.978536 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022158 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.034007 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019800 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199124 Printed all double excitations greater than 0.018699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0056 % Double Excitation Contribution (+/-): 0.1503 % / 0.8441 % ||T1||/||T2|| : 9.9782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.987922 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.020777 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.032199 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.031783 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020639 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6814 % Double Excitation Contribution (+/-): 0.2397 % / 1.0790 % ||T1||/||T2|| : 8.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.984928 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.024759 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.031180 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.038281 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.023822 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.028836 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.031906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022966 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8567664910 23.3138021646 2 0.8594482428 23.3867763425 3 1.3973576594 38.0240361498 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.864477725246630 @@ 8 2 -106.861795973469455 @@ 8 3 -106.323886556794335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8188 % Double Excitation Contribution : 2.1812 % ||T1||/||T2|| : 6.6967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689258 | | 7 2 | 1 1 | 4 | | -0.689258 | +-----------------------------------------------------------------------------+ | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.030184 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.030184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6479 % Double Excitation Contribution : 3.3521 % ||T1||/||T2|| : 5.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.687175 | | 7 2 | 1 1 | 4 | | 0.687175 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067398 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196619 Printed all double excitations greater than 0.036617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0469 % Double Excitation Contribution : 99.9531 % ||T1||/||T2|| : 0.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.014798 | | 7 2 | 2 1 | 5 | | -0.014796 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.242603 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.599489 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.219143 | | 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.242603 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.599489 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.219143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.004331 Printed all double excitations greater than 0.199953 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8220504261 22.3691299845 2 0.8503760516 23.1399094643 3 1.2320132793 33.5247866951 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.899193790141211 @@ 8 2 -106.870868164590348 @@ 8 3 -106.489230936927953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4018 % Double Excitation Contribution (+/-): 0.1206 % / 0.4776 % ||T1||/||T2|| : 12.8901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.690085 | | 7 2 | 1 1 | 4 | | 0.690085 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003169 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003169 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005066 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003847 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005164 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004075 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005123 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004075 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005066 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008303 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005164 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003847 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004076 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003608 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005123 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004603 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004603 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004250 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004250 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011520 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007539 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006688 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006718 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003538 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003396 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004038 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007416 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003707 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004774 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004289 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004621 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004141 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003684 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004302 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004370 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003207 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003332 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005137 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003665 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003698 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004318 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006122 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.008296 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008058 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003687 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005360 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004095 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008701 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003463 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003328 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003130 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005210 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007539 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011520 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003684 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006688 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006718 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003538 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003396 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004038 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003707 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004774 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004289 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004621 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004141 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007416 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004302 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004370 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003698 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003207 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003130 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.008296 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008058 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004095 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008701 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003463 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003687 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005360 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003332 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005137 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004318 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006122 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003665 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003328 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005210 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004165 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004620 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006907 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003587 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.011148 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004022 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006352 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003858 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004288 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.008194 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.013210 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003561 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004295 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006904 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005013 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003584 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004720 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.011568 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003338 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006240 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005251 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004311 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014547 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005636 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004584 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005788 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006624 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005013 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003584 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004720 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004311 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004165 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008303 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.011148 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004022 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014547 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004620 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006907 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003587 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005636 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.008194 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.013210 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003561 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.011568 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004076 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006624 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003608 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006240 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005251 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004584 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005788 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006352 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003338 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003858 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004288 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004295 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9889 % Double Excitation Contribution (+/-): 0.1521 % / 0.8590 % ||T1||/||T2|| : 9.8946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.692828 | | 7 2 | 1 1 | 4 | | 0.692828 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.035104 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.035104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2548 % Double Excitation Contribution (+/-): 0.5540 % / 97.1911 % ||T1||/||T2|| : 0.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.122877 | | 8 1 | 1 3 | 3 | | -0.085275 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.669644 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.669644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.030032 Printed all double excitations greater than 0.197732 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -107.7212442162370110 Iter. 1: Coupled cluster CC3 energy : -107.7255615265966071 Iter. 2: Coupled cluster CC3 energy : -107.7257327009024692 Iter. 3: Coupled cluster CC3 energy : -107.7258024765866651 Iter. 4: Coupled cluster CC3 energy : -107.7258040800274728 Iter. 5: Coupled cluster CC3 energy : -107.7258036920406283 Iter. 6: Coupled cluster CC3 energy : -107.7258037626250626 Iter. 7: Coupled cluster CC3 energy : -107.7258037569150275 CC3 energy converged to within 0.10D-07 is -107.725803756915 Final 2-norm of the CC vector function: 7.14266891D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.4802994118 Total RSTAR energy: -107.7212442162 Total CC3 energy: -107.7258037569 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.092147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8884044895 24.1747158967 2 0.9714585378 26.4347315163 3 1.0914390478 29.6995672713 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.837399267449911 @@ 1 2 -106.754345219107094 @@ 1 3 -106.634364709121911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4645 % Double Excitation Contribution : 4.5355 % ||T1||/||T2|| : 4.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.244855 | | 5 5 | 1 2 | 26 | | 0.921618 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064333 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.049107 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.064629 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.061439 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.061439 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5136 % Double Excitation Contribution : 5.4864 % ||T1||/||T2|| : 4.1505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.914616 | | 5 5 | 1 2 | 26 | | 0.269968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.051955 | | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.056828 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.051432 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.051432 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.051922 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.080010 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047787 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.080010 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047787 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.050469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194436 Printed all double excitations greater than 0.046846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4287 % Double Excitation Contribution : 5.5713 % ||T1||/||T2|| : 4.1169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.942059 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.067463 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.067463 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.072683 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.072683 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.053907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.194349 Printed all double excitations greater than 0.047207 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= 1.091439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888404 24.174700 2 0.971458 26.434715 3 1.091439 29.699558 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.634365056156028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4645 % Double Excitation Contribution : 4.5355 % ||T1||/||T2|| : 4.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.244854 | | 5 5 | 1 2 | 26 | | 0.921619 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064333 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.049107 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.064629 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.061439 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.061439 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5136 % Double Excitation Contribution : 5.4864 % ||T1||/||T2|| : 4.1505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.914617 | | 5 5 | 1 2 | 26 | | 0.269964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.051955 | | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.056828 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.051432 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.051432 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.051922 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.080010 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047787 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.080010 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047787 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.050469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.194436 Printed all double excitations greater than 0.046846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4287 % Double Excitation Contribution : 5.5713 % ||T1||/||T2|| : 4.1169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.942059 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.067463 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.067463 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.072683 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.072683 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.053907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.194349 Printed all double excitations greater than 0.047207 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= 0.971458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888372 24.173845 2 0.971454 26.434606 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.754349835833267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4860 % Double Excitation Contribution : 4.5140 % ||T1||/||T2|| : 4.5993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.244958 | | 5 5 | 1 2 | 26 | | 0.921712 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064212 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.049000 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.064386 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.061151 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.061151 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195434 Printed all double excitations greater than 0.042492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5481 % Double Excitation Contribution : 5.4519 % ||T1||/||T2|| : 4.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.914802 | | 5 5 | 1 2 | 26 | | 0.270013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.051811 | | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.056651 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.051106 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.051106 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.051782 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.079688 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047729 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.079688 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047729 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.050356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194472 Printed all double excitations greater than 0.046698 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.888372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.888353 24.173315 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.837450736793897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5000 % Double Excitation Contribution : 4.5000 % ||T1||/||T2|| : 4.6068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.244910 | | 5 5 | 1 2 | 26 | | 0.921814 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064131 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.048932 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.064233 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.060967 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.060967 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042426 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.009152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7896447056 21.4873254732 2 0.9560435904 26.0152694594 3 1.0092155776 27.4621528334 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.936159051322861 @@ 1 2 -106.769760166531611 @@ 1 3 -106.716588179289843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3222 % Double Excitation Contribution (+/-): 0.1458 % / 0.5320 % ||T1||/||T2|| : 12.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.477911 | | 5 5 | 1 2 | 26 | | 0.846237 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.017793 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017651 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019454 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019454 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2001 % Double Excitation Contribution (+/-): 0.3977 % / 1.4022 % ||T1||/||T2|| : 7.3864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.870030 | | 5 5 | 1 2 | 26 | | 0.441934 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.043912 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.030946 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.030946 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039580 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039580 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.027361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3626 % Double Excitation Contribution (+/-): 0.4642 % / 1.1731 % ||T1||/||T2|| : 7.7507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.900457 | | 2 2 | 1 1 | 16 | | -0.226250 | | 3 3 | 1 1 | 18 | | -0.226250 | | 5 5 | 1 2 | 26 | | 0.244726 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.035352 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.035352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025592 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= 1.009216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.789645 21.487327 2 0.956044 26.015273 3 1.009216 27.462156 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.716588080371736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3222 % Double Excitation Contribution (+/-): 0.1458 % / 0.5320 % ||T1||/||T2|| : 12.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.477911 | | 5 5 | 1 2 | 26 | | 0.846237 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.017793 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017651 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019454 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019454 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2001 % Double Excitation Contribution (+/-): 0.3977 % / 1.4022 % ||T1||/||T2|| : 7.3864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.870030 | | 5 5 | 1 2 | 26 | | 0.441934 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.043912 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.030946 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.030946 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039580 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039580 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.027361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3626 % Double Excitation Contribution (+/-): 0.4642 % / 1.1731 % ||T1||/||T2|| : 7.7507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.900456 | | 2 2 | 1 1 | 16 | | -0.226250 | | 3 3 | 1 1 | 18 | | -0.226250 | | 5 5 | 1 2 | 26 | | 0.244726 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.035352 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.035352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025592 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= 0.956044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.789632 21.486985 2 0.956033 26.014976 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.769770961989352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3232 % Double Excitation Contribution (+/-): 0.1455 % / 0.5313 % ||T1||/||T2|| : 12.1140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.477911 | | 5 5 | 1 2 | 26 | | 0.846251 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.017770 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017630 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019429 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019429 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2049 % Double Excitation Contribution (+/-): 0.3965 % / 1.3986 % ||T1||/||T2|| : 7.3965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.870068 | | 5 5 | 1 2 | 26 | | 0.441934 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.043849 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.030881 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.030881 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039520 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039520 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.027324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.026796 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.789632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.789600 21.486111 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.936203698687478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3266 % Double Excitation Contribution (+/-): 0.1446 % / 0.5289 % ||T1||/||T2|| : 12.1446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.477866 | | 5 5 | 1 2 | 26 | | 0.846312 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.017688 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017561 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019343 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019343 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016413 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.204322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6702683236 18.2389288781 2 0.9051508002 24.6304061912 3 1.2022330826 32.7144263218 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.055535433282813 @@ 2 2 -106.820652956752468 @@ 2 3 -106.523570674270800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9707 % Double Excitation Contribution : 5.0293 % ||T1||/||T2|| : 4.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.966143 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.116251 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052409 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.077848 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046448 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.056730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194906 Printed all double excitations greater than 0.044852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3987 % Double Excitation Contribution : 4.6013 % ||T1||/||T2|| : 4.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.971987 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.079675 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.047295 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047910 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.068228 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043666 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.071652 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195345 Printed all double excitations greater than 0.042901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9423 % Double Excitation Contribution : 5.0577 % ||T1||/||T2|| : 4.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.969919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.064049 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.051002 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.083413 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.074634 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.064405 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.064059 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.053057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044979 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= 1.202233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670268 18.238918 2 0.905150 24.630376 3 1.202234 32.714450 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.523569805254439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9707 % Double Excitation Contribution : 5.0293 % ||T1||/||T2|| : 4.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.966143 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.116251 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052409 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.077848 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046448 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.056730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194906 Printed all double excitations greater than 0.044852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3987 % Double Excitation Contribution : 4.6013 % ||T1||/||T2|| : 4.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.971987 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.079675 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.047295 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047910 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.068228 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043666 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.071652 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195345 Printed all double excitations greater than 0.042901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9423 % Double Excitation Contribution : 5.0577 % ||T1||/||T2|| : 4.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.969919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.064049 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.051002 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.083413 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.074634 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.064405 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.064059 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.053057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044979 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= 0.905150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670277 18.239168 2 0.905090 24.628747 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.820713929012811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0288 % Double Excitation Contribution : 4.9712 % ||T1||/||T2|| : 4.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.966463 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.115221 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052277 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.077044 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046307 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.056364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4532 % Double Excitation Contribution : 4.5468 % ||T1||/||T2|| : 4.5819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.972277 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.079114 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.046883 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047598 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.067674 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043539 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.071012 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195400 Printed all double excitations greater than 0.042646 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670290 18.239508 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.055514139177305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0679 % Double Excitation Contribution : 4.9321 % ||T1||/||T2|| : 4.3904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.966679 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.114522 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052173 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.076518 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046205 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.056127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044417 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.186663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5688350425 15.4787888924 2 0.8776438973 23.8819052894 3 1.1850718879 32.2474464573 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.156968714459154 @@ 2 2 -106.848159859597970 @@ 2 3 -106.540731869042276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0600 % Double Excitation Contribution (+/-): 0.1642 % / 0.7758 % ||T1||/||T2|| : 10.2656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979747 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020450 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020768 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.021015 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037748 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023338 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7573 % Double Excitation Contribution (+/-): 0.2481 % / 0.9947 % ||T1||/||T2|| : 8.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.985746 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.027026 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035694 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.035528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7221 % Double Excitation Contribution (+/-): 0.1890 % / 1.0889 % ||T1||/||T2|| : 8.7894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.985483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.028250 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.026260 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.031018 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.040421 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.035492 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.028446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022609 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= 1.185072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568834 15.478755 2 0.877642 23.881854 3 1.185071 32.247423 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.540732727486869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0600 % Double Excitation Contribution (+/-): 0.1642 % / 0.7758 % ||T1||/||T2|| : 10.2656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979747 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020450 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020768 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.021015 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037748 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023338 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7573 % Double Excitation Contribution (+/-): 0.2481 % / 0.9947 % ||T1||/||T2|| : 8.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.985746 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.027026 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035694 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.035528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7221 % Double Excitation Contribution (+/-): 0.1890 % / 1.0889 % ||T1||/||T2|| : 8.7894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.985483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.028250 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.026260 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.031018 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.040421 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.035492 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.028446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022609 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= 0.877642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568817 15.478289 2 0.877591 23.880461 Converged root to diff. 0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.848212931548517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0692 % Double Excitation Contribution (+/-): 0.1626 % / 0.7682 % ||T1||/||T2|| : 10.3167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979820 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020270 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020715 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.020811 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037413 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023273 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7718 % Double Excitation Contribution (+/-): 0.2448 % / 0.9833 % ||T1||/||T2|| : 8.9679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.985832 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026886 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035418 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.035228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022164 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568812 15.478161 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.156991796434212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.1613 % / 0.7617 % ||T1||/||T2|| : 10.3606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979887 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020123 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020673 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.020642 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037121 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023209 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019215 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.204322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6702683236 18.2389288781 2 0.9051508002 24.6304061912 3 1.2022330826 32.7144263218 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.055535433282813 @@ 3 2 -106.820652956752454 @@ 3 3 -106.523570674270815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9707 % Double Excitation Contribution : 5.0293 % ||T1||/||T2|| : 4.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.966143 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.077848 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046448 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.116251 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052409 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.056730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194906 Printed all double excitations greater than 0.044852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3987 % Double Excitation Contribution : 4.6013 % ||T1||/||T2|| : 4.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.971987 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.079675 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.047295 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047910 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.071652 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044483 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.068228 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195345 Printed all double excitations greater than 0.042901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9423 % Double Excitation Contribution : 5.0577 % ||T1||/||T2|| : 4.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.969919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.064049 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.083413 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.074634 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.051002 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.064405 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.064059 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.053057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044979 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= 1.202233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670268 18.238918 2 0.905150 24.630376 3 1.202234 32.714450 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.523569805254439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9707 % Double Excitation Contribution : 5.0293 % ||T1||/||T2|| : 4.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.966143 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.077848 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046448 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.116251 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052409 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.056730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194906 Printed all double excitations greater than 0.044852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3987 % Double Excitation Contribution : 4.6013 % ||T1||/||T2|| : 4.5534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.971987 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.079675 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.047295 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047910 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.071652 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044483 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.068228 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195345 Printed all double excitations greater than 0.042901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9423 % Double Excitation Contribution : 5.0577 % ||T1||/||T2|| : 4.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.969919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.064049 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.083413 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.074634 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.051002 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.064405 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.064059 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.053057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044979 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= 0.905150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670277 18.239168 2 0.905090 24.628747 Converged root to diff. 0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.820713929012797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0288 % Double Excitation Contribution : 4.9712 % ||T1||/||T2|| : 4.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.966463 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.077044 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046307 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.115221 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052277 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.056364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4532 % Double Excitation Contribution : 4.5468 % ||T1||/||T2|| : 4.5819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.972277 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.079114 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.046883 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047598 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.071012 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044339 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.067674 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195400 Printed all double excitations greater than 0.042646 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670290 18.239508 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.055514139177305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0679 % Double Excitation Contribution : 4.9321 % ||T1||/||T2|| : 4.3904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.966679 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.076518 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046205 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.114522 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052173 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.056127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044417 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.186663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5688350425 15.4787888924 2 0.8776438973 23.8819052894 3 1.1850718879 32.2474464573 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.156968714459140 @@ 3 2 -106.848159859597956 @@ 3 3 -106.540731869042276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0600 % Double Excitation Contribution (+/-): 0.1642 % / 0.7758 % ||T1||/||T2|| : 10.2656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979747 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037748 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023338 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020450 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020768 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026969 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.021015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7573 % Double Excitation Contribution (+/-): 0.2481 % / 0.9947 % ||T1||/||T2|| : 8.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.985746 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.027026 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.035528 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7221 % Double Excitation Contribution (+/-): 0.1890 % / 1.0889 % ||T1||/||T2|| : 8.7894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.985483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.028250 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.031018 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.040421 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.026260 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.035492 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.028446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022609 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= 1.185072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568834 15.478755 2 0.877642 23.881854 3 1.185071 32.247423 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.540732727486883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0600 % Double Excitation Contribution (+/-): 0.1642 % / 0.7758 % ||T1||/||T2|| : 10.2656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979747 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037748 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023338 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020450 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020768 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026969 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.021015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7573 % Double Excitation Contribution (+/-): 0.2481 % / 0.9947 % ||T1||/||T2|| : 8.9145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.985746 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.027026 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.035528 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7221 % Double Excitation Contribution (+/-): 0.1890 % / 1.0889 % ||T1||/||T2|| : 8.7894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.985483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.028250 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.031018 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.040421 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.026260 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.035492 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.028446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022609 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= 0.877642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568817 15.478289 2 0.877591 23.880461 Converged root to diff. 0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.848212931548503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0692 % Double Excitation Contribution (+/-): 0.1626 % / 0.7682 % ||T1||/||T2|| : 10.3167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979820 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037413 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023273 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020270 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020715 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026789 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.020811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7718 % Double Excitation Contribution (+/-): 0.2448 % / 0.9833 % ||T1||/||T2|| : 8.9679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.985832 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026886 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.035228 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022164 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.568817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568812 15.478161 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.156991796434212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.1613 % / 0.7617 % ||T1||/||T2|| : 10.3606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979887 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037121 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023209 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020123 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020673 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026639 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.020642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019215 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.237136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1326270351 30.8203494193 2 1.1365205050 30.9262961250 3 1.1639229778 31.6719553387 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.593176721791735 @@ 4 2 -106.589283251879735 @@ 4 3 -106.561880779152219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2212 % Double Excitation Contribution : 3.7788 % ||T1||/||T2|| : 5.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693608 | | 3 2 | 1 1 | 4 | | 0.693608 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042456 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040657 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040657 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.038878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0635 % Double Excitation Contribution : 3.9365 % ||T1||/||T2|| : 4.9400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693049 | | 3 2 | 1 1 | 4 | | 0.693049 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043264 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043264 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043295 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196024 Printed all double excitations greater than 0.039681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4451 % Double Excitation Contribution : 99.5549 % ||T1||/||T2|| : 0.0669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.052760 | | 8 5 | 1 2 | 9 | | 0.038184 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.676294 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.682878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.013343 Printed all double excitations greater than 0.199554 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= 1.163923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.132669 30.821499 2 1.136563 30.927456 3 1.165351 31.710812 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= 1.165351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.132669 30.821485 2 1.136563 30.927441 3 1.165324 31.710069 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.560480116350263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2332 % Double Excitation Contribution : 3.7668 % ||T1||/||T2|| : 5.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693652 | | 3 2 | 1 1 | 4 | | 0.693652 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042401 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040601 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040601 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0768 % Double Excitation Contribution : 3.9232 % ||T1||/||T2|| : 4.9486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693097 | | 3 2 | 1 1 | 4 | | 0.693097 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043079 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043079 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043116 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196037 Printed all double excitations greater than 0.039614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4460 % Double Excitation Contribution : 99.5540 % ||T1||/||T2|| : 0.0669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.052917 | | 8 5 | 1 2 | 9 | | 0.038264 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.676569 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.682427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.013356 Printed all double excitations greater than 0.199554 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= 1.136563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.132685 30.821935 2 1.136579 30.927892 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.589224604583535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2374 % Double Excitation Contribution : 3.7626 % ||T1||/||T2|| : 5.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693667 | | 3 2 | 1 1 | 4 | | 0.693667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042383 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040585 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040585 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0815 % Double Excitation Contribution : 3.9185 % ||T1||/||T2|| : 4.9517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693114 | | 3 2 | 1 1 | 4 | | 0.693114 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043020 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043020 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043051 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039591 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.132685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.132687 30.821973 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.593117049117311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2374 % Double Excitation Contribution : 3.7626 % ||T1||/||T2|| : 5.0574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693667 | | 3 2 | 1 1 | 4 | | 0.693667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042383 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040585 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040585 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196201 Printed all double excitations greater than 0.038795 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.209539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1115284909 30.2462288255 2 1.1355596943 30.9001511339 3 1.1379019191 30.9638863150 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.614275266041162 @@ 4 2 -106.590244062653937 @@ 4 3 -106.587901837772193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9608 % Double Excitation Contribution (+/-): 0.1714 % / 0.8679 % ||T1||/||T2|| : 9.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703353 | | 3 2 | 1 1 | 4 | | 0.703353 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004315 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004529 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004315 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005061 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004529 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005061 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005694 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008678 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005830 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011315 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007536 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004845 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006987 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011993 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007992 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019073 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008039 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005830 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011315 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004845 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005694 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007536 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008678 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004248 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007271 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004248 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008707 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007271 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007064 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011823 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016644 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006987 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011993 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019073 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007992 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008039 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007064 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011823 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016644 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006090 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004089 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007214 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004282 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017092 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004491 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015348 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011079 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.018007 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005368 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008449 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012361 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015239 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004755 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005415 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012348 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004471 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005404 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004089 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007214 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004282 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012361 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015239 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012348 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004471 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005404 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006090 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015348 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017092 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004491 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011079 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.018007 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005368 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008449 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004755 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005415 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006145 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005991 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005373 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004324 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020088 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009131 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006145 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005991 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004474 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004595 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004209 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005373 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004324 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020088 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009131 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004595 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004209 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004474 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006449 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006449 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005799 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006909 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005214 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004185 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007134 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004697 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006988 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010386 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007780 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008416 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007134 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004697 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008416 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005799 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006988 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.010386 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007780 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006909 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005214 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.004078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3317 % Double Excitation Contribution (+/-): 0.8783 % / 94.7900 % ||T1||/||T2|| : 0.2128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.147165 | | 3 2 | 1 1 | 4 | | -0.147165 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.654791 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.669036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.041625 Printed all double excitations greater than 0.195620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4884 % Double Excitation Contribution (+/-): 0.1864 % / 1.3252 % ||T1||/||T2|| : 8.0719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.701741 | | 3 2 | 1 1 | 4 | | 0.701741 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.044510 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.034770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024589 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= 1.137902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.111563 30.247166 2 1.136923 30.937246 3 1.137984 30.966111 Converged root to diff. -0.000082 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.587820091554889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9640 % Double Excitation Contribution (+/-): 0.1708 % / 0.8652 % ||T1||/||T2|| : 9.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703364 | | 3 2 | 1 1 | 4 | | 0.703364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004313 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004529 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004313 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005064 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004529 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005064 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005684 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008676 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005829 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011310 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007521 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004845 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006977 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011981 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007989 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018999 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008023 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005829 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011310 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004845 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005684 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007521 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008676 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004247 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007267 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004247 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008703 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007267 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007044 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011793 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016613 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006977 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011981 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018999 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007989 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008023 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007044 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011793 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016613 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006087 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004088 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007211 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004282 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017064 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004492 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015325 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011052 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.017975 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005364 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008446 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012332 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015212 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004753 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005412 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012331 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004468 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005394 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004088 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007211 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004282 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012332 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015212 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012331 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004468 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005394 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006087 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015325 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017064 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004492 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011052 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.017975 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005364 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008446 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004753 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005412 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006136 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005990 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005370 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004322 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020032 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009120 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006136 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005990 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004473 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004586 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004208 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005370 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004322 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020032 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009120 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004586 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004208 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004473 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006451 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006451 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005789 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006903 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005214 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004180 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007117 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004693 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006980 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010375 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007779 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008402 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007117 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004693 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008402 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005789 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006980 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.010375 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007779 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006903 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005214 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.004071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1290 % Double Excitation Contribution (+/-): 0.7663 % / 80.1047 % ||T1||/||T2|| : 0.4864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.309265 | | 3 2 | 1 1 | 4 | | -0.309265 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.600251 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.615207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.087473 Printed all double excitations greater than 0.179857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0694 % Double Excitation Contribution (+/-): 0.1981 % / 2.7326 % ||T1||/||T2|| : 5.7552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.696668 | | 3 2 | 1 1 | 4 | | 0.696668 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.094899 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.086160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034238 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= 1.136923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.111563 30.247160 2 1.136938 30.937656 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.588865800525426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9640 % Double Excitation Contribution (+/-): 0.1708 % / 0.8652 % ||T1||/||T2|| : 9.7736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703364 | | 3 2 | 1 1 | 4 | | 0.703364 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004313 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004529 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004313 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005064 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004529 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005064 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005684 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008676 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005829 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011310 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007521 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004845 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006977 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011981 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007989 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018999 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008023 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005829 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011310 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004845 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005684 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007521 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008676 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004247 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007267 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004247 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008703 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007267 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007044 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011793 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016613 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006977 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011981 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018999 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007989 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008023 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007044 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011793 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016613 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006087 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004088 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007211 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004282 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017064 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004492 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015325 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011052 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.017975 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005364 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008446 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012332 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015212 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004753 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005412 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012331 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004468 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005394 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004088 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007211 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004282 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012332 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015212 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012331 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004468 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005394 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006087 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015325 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017064 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004492 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011052 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.017975 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005364 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008446 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004753 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005412 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006136 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005990 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005370 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004322 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020032 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009120 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006136 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005990 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004473 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004586 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004208 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005370 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004322 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020032 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009120 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004586 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004208 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004473 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006451 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006451 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005789 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006903 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005214 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004180 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007117 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004693 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006980 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010375 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007779 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008402 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007117 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004693 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008402 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005789 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006980 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.010375 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007779 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006903 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005214 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.004071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1290 % Double Excitation Contribution (+/-): 0.7663 % / 80.1047 % ||T1||/||T2|| : 0.4864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.309265 | | 3 2 | 1 1 | 4 | | -0.309265 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.600251 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.615207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.087473 Printed all double excitations greater than 0.179857 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.111563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.111577 30.247536 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.614227232783392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9652 % Double Excitation Contribution (+/-): 0.1706 % / 0.8642 % ||T1||/||T2|| : 9.7795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703368 | | 3 2 | 1 1 | 4 | | 0.703368 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004312 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004529 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004312 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005064 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004529 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005064 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005680 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008674 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005827 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011308 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007516 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004845 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006974 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011978 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007988 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018968 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008015 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005827 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011308 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004845 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005680 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007516 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008674 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004246 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007266 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004246 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008701 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007266 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007036 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011782 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016602 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006974 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011978 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018968 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007988 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008015 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007036 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011782 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016602 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006086 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004087 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007210 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004282 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017057 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004492 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015319 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011042 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.017964 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005363 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008445 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012322 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015203 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004752 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005411 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012326 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004467 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005391 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004087 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007210 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004282 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012322 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015203 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012326 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004467 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005391 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006086 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015319 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017057 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004492 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011042 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.017964 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005363 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008445 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004752 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005411 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006130 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005989 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005370 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004322 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020005 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009113 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006130 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005989 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004473 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004582 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004208 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005370 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004322 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020005 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009113 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004582 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004208 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004473 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006452 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006452 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005784 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006902 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005213 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004178 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007108 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004691 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006977 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010373 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007779 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008396 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007108 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004691 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008396 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005784 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006977 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.010373 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007779 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006902 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005213 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.004069 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.956233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8578647675 23.3436877893 2 0.8632208097 23.4894331097 3 0.9560285391 26.0148598919 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.867938989390922 @@ 5 2 -106.862582947255447 @@ 5 3 -106.769775217862318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0344 % Double Excitation Contribution : 3.9656 % ||T1||/||T2|| : 4.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.684946 | | 7 3 | 1 1 | 22 | | -0.684946 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079074 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2797 % Double Excitation Contribution : 4.7203 % ||T1||/||T2|| : 4.4928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.348097 | | 5 1 | 1 3 | 13 | | 0.884986 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.081059 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.047033 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.093649 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.044820 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.049903 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.044820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195223 Printed all double excitations greater than 0.043452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0662 % Double Excitation Contribution : 4.9338 % ||T1||/||T2|| : 4.3896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.717972 | | 1 5 | 2 2 | 31 | | -0.310127 | | 6 2 | 1 1 | 19 | | -0.400162 | | 7 3 | 1 1 | 22 | | -0.400162 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.078228 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.078228 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.070095 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.046952 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.046952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195004 Printed all double excitations greater than 0.044424 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= 0.956029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857865 23.343691 2 0.863221 23.489431 3 0.956029 26.014859 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.769775243103510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0344 % Double Excitation Contribution : 3.9656 % ||T1||/||T2|| : 4.9210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.684946 | | 7 3 | 1 1 | 22 | | -0.684946 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079074 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2797 % Double Excitation Contribution : 4.7203 % ||T1||/||T2|| : 4.4928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.348097 | | 5 1 | 1 3 | 13 | | 0.884986 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.081059 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.047033 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.093649 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.044820 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.049903 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.044820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195223 Printed all double excitations greater than 0.043452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0662 % Double Excitation Contribution : 4.9338 % ||T1||/||T2|| : 4.3896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.717972 | | 1 5 | 2 2 | 31 | | -0.310127 | | 6 2 | 1 1 | 19 | | -0.400162 | | 7 3 | 1 1 | 22 | | -0.400162 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.078228 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.078228 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.070095 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.046952 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.046952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195004 Printed all double excitations greater than 0.044424 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= 0.863221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857933 23.345546 2 0.863222 23.489454 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.862582172763283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0527 % Double Excitation Contribution : 3.9473 % ||T1||/||T2|| : 4.9329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.685012 | | 7 3 | 1 1 | 22 | | -0.685012 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078717 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196013 Printed all double excitations greater than 0.039736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2953 % Double Excitation Contribution : 4.7047 % ||T1||/||T2|| : 4.5006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.348029 | | 5 1 | 1 3 | 13 | | 0.885103 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.080913 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.046957 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.093434 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.044693 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.049861 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.044693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195239 Printed all double excitations greater than 0.043380 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.857933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.857936 23.345621 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.867867928337233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0527 % Double Excitation Contribution : 3.9473 % ||T1||/||T2|| : 4.9329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.685012 | | 7 3 | 1 1 | 22 | | -0.685012 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078717 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196013 Printed all double excitations greater than 0.039736 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.822051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7744222758 21.0731020874 2 0.8025040685 21.8372465391 3 0.8222713613 22.3751419380 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -106.951381481119228 @@ 5 2 -106.923299688373334 @@ 5 3 -106.903532395586097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4410 % Double Excitation Contribution (+/-): 0.1393 % / 0.4198 % ||T1||/||T2|| : 13.3373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.271908 | | 5 1 | 1 3 | 13 | | 0.441281 | | 6 2 | 1 1 | 19 | | 0.573239 | | 7 3 | 1 1 | 22 | | 0.573239 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.006015 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.010096 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.011125 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.011125 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003918 | | 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006355 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.008505 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007587 | | 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003807 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003189 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003993 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004328 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006502 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009150 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003450 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003671 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012100 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009744 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004914 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004435 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012917 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003125 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006464 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004259 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005677 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003057 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003189 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003993 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004328 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006502 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009150 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006464 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004259 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005677 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004379 | | 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004635 | | 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.003999 | | 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007731 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003450 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003671 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009086 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009744 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004098 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003057 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006217 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012100 | | 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003772 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004914 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004435 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012917 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003125 | | 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005796 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.007097 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.007097 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003663 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004080 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003663 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004080 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009831 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009831 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003450 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003450 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005992 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006019 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003713 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004030 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003631 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003520 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003918 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005414 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005414 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.003052 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.008237 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007520 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003476 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003840 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004675 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.010261 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004564 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007613 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007613 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003289 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006080 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004711 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009831 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009831 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003450 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005992 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006019 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003713 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005414 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004030 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003631 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003520 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003918 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003450 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005414 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.003052 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.008237 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007520 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003476 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.010261 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004564 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003840 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004675 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007613 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006080 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007613 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003289 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004711 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004328 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004328 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009086 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004379 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004098 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.002991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1665 % Double Excitation Contribution (+/-): 0.1607 % / 0.6728 % ||T1||/||T2|| : 10.9076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.434194 | | 5 1 | 1 3 | 13 | | 0.695026 | | 6 2 | 1 1 | 19 | | -0.375947 | | 7 3 | 1 1 | 22 | | -0.375947 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022391 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022391 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.019073 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.019073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3345 % Double Excitation Contribution (+/-): 0.1371 % / 0.5284 % ||T1||/||T2|| : 12.2169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.689843 | | 7 3 | 1 1 | 22 | | 0.689843 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004746 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | -0.004355 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.005197 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.003627 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.009444 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.014815 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | 0.003361 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | -0.003768 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.003631 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.004787 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.014802 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.013672 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.009371 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.012802 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004832 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005899 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006523 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005325 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.004052 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004434 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004476 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007155 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003326 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003554 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.007037 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005656 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003541 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004746 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004355 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005197 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003627 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.009444 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.014815 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.003361 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003768 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.004052 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004434 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004476 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007155 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004354 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.007037 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003541 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003631 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004787 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009317 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.013672 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003650 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005656 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003326 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003554 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.009371 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.014802 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.012802 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004832 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005899 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006523 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005325 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004432 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004432 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004616 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004616 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011869 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.007784 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003728 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.007119 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.006931 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003782 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003443 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004067 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003925 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004994 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004419 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.005037 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004173 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007584 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.004634 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.004730 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003307 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003347 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003780 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005187 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.004389 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006300 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.009313 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008755 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003953 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005572 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004168 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008896 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003520 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003354 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003662 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005261 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007784 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011869 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003728 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.007119 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006931 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003782 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003443 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004067 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003925 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004994 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004419 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.005037 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004173 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007584 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.004634 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004730 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003780 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003307 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003347 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005187 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003662 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.009313 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008755 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004168 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004389 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006300 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003953 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005572 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008896 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003520 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003354 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005261 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004705 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.007163 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005198 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006492 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004705 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.007163 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005198 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009317 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.004354 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003650 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003263 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= 0.822271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774422 21.073106 2 0.802504 21.837250 3 0.822271 22.375144 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -106.903532307456629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4410 % Double Excitation Contribution (+/-): 0.1393 % / 0.4198 % ||T1||/||T2|| : 13.3373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.271907 | | 5 1 | 1 3 | 13 | | 0.441280 | | 6 2 | 1 1 | 19 | | 0.573240 | | 7 3 | 1 1 | 22 | | 0.573240 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.006015 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.010096 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.011125 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.011125 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003918 | | 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006355 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.008505 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007587 | | 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003807 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003189 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003993 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004328 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006502 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009150 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003450 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003671 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012100 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009744 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004914 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004435 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012917 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003125 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006464 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004259 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005677 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003057 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003189 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003993 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004328 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006502 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009150 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006464 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004259 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005677 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004379 | | 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004635 | | 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.003999 | | 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007731 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003450 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003671 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009086 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009744 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004098 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003057 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006217 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012100 | | 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003772 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004914 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004435 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012917 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003125 | | 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005796 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.007097 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.007097 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003663 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004080 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003663 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004080 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009831 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009831 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003450 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003450 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005992 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006019 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003713 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004030 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003631 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003520 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003918 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005414 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005414 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.003052 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.008237 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007520 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003476 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003840 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004675 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.010261 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004564 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007613 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007613 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003289 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006080 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004711 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009831 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009831 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003450 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005992 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006019 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003713 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005414 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004030 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003631 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003520 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003918 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003450 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005414 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.003052 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.008237 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007520 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003476 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.010261 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004564 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003840 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004675 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007613 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006080 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007613 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003289 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004711 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004328 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004328 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009086 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004379 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004098 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.002991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1665 % Double Excitation Contribution (+/-): 0.1607 % / 0.6728 % ||T1||/||T2|| : 10.9076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.434194 | | 5 1 | 1 3 | 13 | | 0.695026 | | 6 2 | 1 1 | 19 | | -0.375947 | | 7 3 | 1 1 | 22 | | -0.375947 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022391 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022391 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.019073 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.019073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3345 % Double Excitation Contribution (+/-): 0.1371 % / 0.5284 % ||T1||/||T2|| : 12.2169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.689843 | | 7 3 | 1 1 | 22 | | 0.689843 | +-----------------------------------------------------------------------------+ | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004746 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | -0.004355 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.005197 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.003627 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.009444 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.014815 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | 0.003361 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | -0.003768 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.003631 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.004787 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.014802 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.013672 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.009371 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.012802 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004832 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005899 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006523 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005325 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.004052 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004434 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004476 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007155 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003326 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003554 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.007037 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005656 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003541 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004746 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004355 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005197 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003627 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.009444 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.014815 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.003361 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003768 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.004052 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004434 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004476 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007155 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004354 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.007037 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003541 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003631 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004787 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009317 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.013672 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003650 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005656 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003326 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003554 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.009371 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.014802 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.012802 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004832 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005899 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006523 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005325 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004432 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004432 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004616 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004616 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011869 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.007784 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003728 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.007119 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.006931 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003782 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003443 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004067 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003925 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004994 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004419 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.005037 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004173 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007584 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.004634 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.004730 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003307 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003347 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003780 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005187 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.004389 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006300 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.009313 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008755 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003953 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005572 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004168 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008896 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003520 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003354 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003662 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005261 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007784 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011869 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003728 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.007119 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006931 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003782 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003443 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004067 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003925 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004994 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004419 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.005037 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004173 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007584 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.004634 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004730 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003780 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003307 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003347 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005187 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003662 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.009313 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008755 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004168 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004389 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006300 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003953 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005572 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008896 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003520 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003354 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005261 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004705 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.007163 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005198 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006492 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004705 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.007163 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005198 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009317 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.004354 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003650 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003263 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= 0.802504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774411 21.072795 2 0.802493 21.836936 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -106.923311088746416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4410 % Double Excitation Contribution (+/-): 0.1393 % / 0.4198 % ||T1||/||T2|| : 13.3373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.271993 | | 5 1 | 1 3 | 13 | | 0.441417 | | 6 2 | 1 1 | 19 | | 0.573166 | | 7 3 | 1 1 | 22 | | 0.573166 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.006017 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.010099 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.011128 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.011128 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003919 | | 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006357 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.008508 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007590 | | 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003808 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003188 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003993 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004327 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006501 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009148 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003450 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003670 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012098 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009743 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004914 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004434 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012919 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003124 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006464 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004259 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005676 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003056 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003188 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003993 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004327 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006501 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009148 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006464 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004259 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005676 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004379 | | 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004637 | | 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.004000 | | 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007733 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003450 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003670 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009085 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009743 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004097 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003056 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006217 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012098 | | 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003773 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004914 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004434 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012919 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003124 | | 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005798 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.007097 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.007097 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003663 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004080 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003663 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004080 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009830 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009830 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003450 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003450 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005991 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006019 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003712 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004029 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003630 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003519 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003917 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005413 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005413 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.003053 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.008238 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007523 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003476 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003840 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004674 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.010261 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004564 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007612 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007612 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003289 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006079 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004711 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009830 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009830 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003450 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005991 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006019 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003712 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005413 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004029 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003630 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003519 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003917 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003450 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005413 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.003053 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.008238 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007523 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003476 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.010261 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004564 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003840 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004674 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007612 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006079 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007612 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003289 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004711 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004327 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004327 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009085 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004379 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004097 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.002991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1665 % Double Excitation Contribution (+/-): 0.1607 % / 0.6728 % ||T1||/||T2|| : 10.9076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.434187 | | 5 1 | 1 3 | 13 | | 0.695016 | | 6 2 | 1 1 | 19 | | -0.375961 | | 7 3 | 1 1 | 22 | | -0.375961 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022391 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022391 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.019073 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.019073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018259 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.774413 21.072850 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -106.951390737477794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4416 % Double Excitation Contribution (+/-): 0.1391 % / 0.4193 % ||T1||/||T2|| : 13.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.271977 | | 5 1 | 1 3 | 13 | | 0.441439 | | 6 2 | 1 1 | 19 | | 0.573167 | | 7 3 | 1 1 | 22 | | 0.573167 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.006010 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.010090 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.011118 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.011118 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003918 | | 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006355 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.008498 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007588 | | 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003807 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003184 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003989 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004326 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006494 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009134 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003449 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003670 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012088 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009733 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004911 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004434 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012912 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003124 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006460 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004257 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005674 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003056 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003184 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003989 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004326 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006494 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009134 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006460 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004257 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005674 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004375 | | 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004634 | | 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.004001 | | 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007727 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003449 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003670 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009075 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009733 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004097 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003056 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006216 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012088 | | 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003771 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004911 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004434 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012912 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003124 | | 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005796 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.007094 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.007094 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003662 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004079 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003662 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004079 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009827 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009827 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003449 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003449 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005987 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006017 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003712 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004027 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003629 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003516 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003917 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005412 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005412 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.003049 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.008232 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007514 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003475 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003839 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004673 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.010247 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004564 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007611 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007611 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003289 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006078 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004711 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009827 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009827 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003449 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005987 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006017 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003712 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005412 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004027 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003629 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003516 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003917 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003449 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005412 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.003049 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.008232 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007514 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003475 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.010247 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004564 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003839 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004673 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007611 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006078 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007611 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003289 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004711 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004326 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004326 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009075 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004375 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004097 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.002989 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.141120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6386487061 17.3785153156 2 0.8928826227 24.2965721004 3 1.1392105416 30.9994957424 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.087155050861824 @@ 6 2 -106.832921134227234 @@ 6 3 -106.586593215356046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3259 % Double Excitation Contribution : 4.6741 % ||T1||/||T2|| : 4.5161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.964972 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.050457 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.108522 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.071919 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.044084 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5712 % Double Excitation Contribution : 4.4288 % ||T1||/||T2|| : 4.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.974121 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042911 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.068002 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.070680 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043871 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069419 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058340 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3003 % Double Excitation Contribution : 5.6997 % ||T1||/||T2|| : 4.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.966697 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067369 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.065486 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.080996 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.060258 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.052552 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.098531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047748 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= 1.139211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638648 17.378483 2 0.892882 24.296561 3 1.139211 30.999502 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -106.586592981632151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3259 % Double Excitation Contribution : 4.6741 % ||T1||/||T2|| : 4.5161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.964972 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.050457 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.108522 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.071919 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.044084 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5712 % Double Excitation Contribution : 4.4288 % ||T1||/||T2|| : 4.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.974122 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042911 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.068002 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.070680 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043871 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069419 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058340 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3003 % Double Excitation Contribution : 5.6997 % ||T1||/||T2|| : 4.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.966697 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067369 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.065486 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.080996 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.060258 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.052552 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.098531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047748 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= 0.892882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638576 17.376544 2 0.892886 24.296652 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.832918201724013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3709 % Double Excitation Contribution : 4.6291 % ||T1||/||T2|| : 4.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.965207 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.050348 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.107795 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.071364 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043981 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195316 Printed all double excitations greater than 0.043031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6109 % Double Excitation Contribution : 4.3891 % ||T1||/||T2|| : 4.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.974333 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042815 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.067553 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.070166 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043760 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069051 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.057963 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041900 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.638576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638522 17.375064 Converged root to diff. 0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.087281882293794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4109 % Double Excitation Contribution : 4.5891 % ||T1||/||T2|| : 4.5597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.965415 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.050241 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.107146 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.070879 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043881 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.055985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042844 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.127252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5759246397 15.6717066475 2 0.8794704042 23.9316070710 3 1.1259996549 30.6400092309 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.149879117193024 @@ 6 2 -106.846333352676197 @@ 6 3 -106.599804101975224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9994 % Double Excitation Contribution (+/-): 0.2005 % / 0.8001 % ||T1||/||T2|| : 9.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.977691 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020606 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.038061 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023367 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026028 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.021034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8651 % Double Excitation Contribution (+/-): 0.1724 % / 0.9625 % ||T1||/||T2|| : 9.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.987009 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021547 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.035528 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.035319 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021811 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3973 % Double Excitation Contribution (+/-): 0.2886 % / 1.3141 % ||T1||/||T2|| : 7.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.983389 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.028972 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.038089 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.025440 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.042526 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.032020 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026757 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.035764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025320 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= 1.126000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575923 15.671672 2 0.879469 23.931580 3 1.125998 30.639971 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -106.599805490351187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9994 % Double Excitation Contribution (+/-): 0.2005 % / 0.8001 % ||T1||/||T2|| : 9.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.977691 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020606 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.038061 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023367 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026028 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.021034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8651 % Double Excitation Contribution (+/-): 0.1724 % / 0.9625 % ||T1||/||T2|| : 9.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.987010 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021547 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.035528 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.035319 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021811 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3973 % Double Excitation Contribution (+/-): 0.2886 % / 1.3141 % ||T1||/||T2|| : 7.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.983389 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.028972 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.038089 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.025440 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.042526 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.032020 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026757 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.035764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025320 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= 0.879469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575884 15.670590 2 0.879467 23.931519 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -106.846336598509339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0079 % Double Excitation Contribution (+/-): 0.1988 % / 0.7933 % ||T1||/||T2|| : 9.9897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.977754 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020568 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.037810 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023317 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025903 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.020876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8746 % Double Excitation Contribution (+/-): 0.1708 % / 0.9546 % ||T1||/||T2|| : 9.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.987067 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021508 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.035313 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.035086 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021764 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021217 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575854 15.669785 Converged root to diff. 0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.149949735279336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0169 % Double Excitation Contribution (+/-): 0.1969 % / 0.7861 % ||T1||/||T2|| : 10.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.977821 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020527 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.037534 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023257 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025775 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.020703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019830 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.141120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6386487061 17.3785153156 2 0.8928826227 24.2965721004 3 1.1392105416 30.9994957424 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.087155050861824 @@ 7 2 -106.832921134227220 @@ 7 3 -106.586593215356061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3259 % Double Excitation Contribution : 4.6741 % ||T1||/||T2|| : 4.5161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.964972 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.044084 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.108522 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.071919 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.050457 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5712 % Double Excitation Contribution : 4.4288 % ||T1||/||T2|| : 4.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.974121 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043871 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.068002 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.070680 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042911 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069419 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058340 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3003 % Double Excitation Contribution : 5.6997 % ||T1||/||T2|| : 4.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.966697 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067369 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.065486 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.080996 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.052552 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.060258 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.098531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047748 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= 1.139211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638648 17.378483 2 0.892882 24.296561 3 1.139211 30.999502 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -106.586592981632165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3259 % Double Excitation Contribution : 4.6741 % ||T1||/||T2|| : 4.5161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.964972 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.044084 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.108522 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.071919 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.050457 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195270 Printed all double excitations greater than 0.043239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5712 % Double Excitation Contribution : 4.4288 % ||T1||/||T2|| : 4.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.974122 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043871 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.068002 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.070680 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042911 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069419 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058340 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3003 % Double Excitation Contribution : 5.6997 % ||T1||/||T2|| : 4.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.966697 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067369 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.065486 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.080996 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.052552 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.060258 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.098531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194217 Printed all double excitations greater than 0.047748 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= 0.892882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638576 17.376544 2 0.892886 24.296652 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.832918201723999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3709 % Double Excitation Contribution : 4.6291 % ||T1||/||T2|| : 4.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.965207 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043981 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.107795 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.071364 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.050348 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195316 Printed all double excitations greater than 0.043031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6109 % Double Excitation Contribution : 4.3891 % ||T1||/||T2|| : 4.6673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.974333 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043760 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.067553 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.070166 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042815 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069051 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.057963 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041900 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.638576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.638522 17.375064 Converged root to diff. 0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.087281882293794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4109 % Double Excitation Contribution : 4.5891 % ||T1||/||T2|| : 4.5597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.965415 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043881 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.107146 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.070879 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.050241 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.055985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.195357 Printed all double excitations greater than 0.042844 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.127252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5759246397 15.6717066475 2 0.8794704042 23.9316070710 3 1.1259996549 30.6400092309 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.149879117193024 @@ 7 2 -106.846333352676197 @@ 7 3 -106.599804101975224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9994 % Double Excitation Contribution (+/-): 0.2005 % / 0.8001 % ||T1||/||T2|| : 9.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.977691 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023367 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.021034 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.038061 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020606 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8651 % Double Excitation Contribution (+/-): 0.1724 % / 0.9625 % ||T1||/||T2|| : 9.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.987009 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021811 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.035528 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.035319 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021547 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3973 % Double Excitation Contribution (+/-): 0.2886 % / 1.3141 % ||T1||/||T2|| : 7.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.983389 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.028972 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.038089 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.025440 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.042526 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026757 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.032020 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.035764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025320 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= 1.126000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575923 15.671672 2 0.879469 23.931580 3 1.125998 30.639971 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -106.599805490351201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9994 % Double Excitation Contribution (+/-): 0.2005 % / 0.8001 % ||T1||/||T2|| : 9.9468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.977691 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023367 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.021034 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.038061 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020606 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8651 % Double Excitation Contribution (+/-): 0.1724 % / 0.9625 % ||T1||/||T2|| : 9.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.987010 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021811 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.035528 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.035319 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021547 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3973 % Double Excitation Contribution (+/-): 0.2886 % / 1.3141 % ||T1||/||T2|| : 7.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.983389 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.028972 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.038089 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.025440 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.042526 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026757 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.032020 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.035764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025320 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= 0.879469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575884 15.670590 2 0.879467 23.931519 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -106.846336598509325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0079 % Double Excitation Contribution (+/-): 0.1988 % / 0.7933 % ||T1||/||T2|| : 9.9897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.977754 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023317 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.020876 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.037810 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020568 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8746 % Double Excitation Contribution (+/-): 0.1708 % / 0.9546 % ||T1||/||T2|| : 9.3731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.987067 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021764 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.035313 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.035086 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021508 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021217 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575854 15.669785 Converged root to diff. 0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.149949735279321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0169 % Double Excitation Contribution (+/-): 0.1969 % / 0.7861 % ||T1||/||T2|| : 10.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.977821 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023257 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.020703 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.037534 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020527 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.019830 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.397358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8562424427 23.2995420857 2 0.8574896979 23.3334816254 3 1.3116102294 35.6907298859 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.869561314195565 @@ 8 2 -106.868314059024357 @@ 8 3 -106.414193527514001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5507 % Double Excitation Contribution : 2.4493 % ||T1||/||T2|| : 6.3109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.688279 | | 7 2 | 1 1 | 4 | | -0.688279 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.031331 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.033814 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.033814 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.031331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9284 % Double Excitation Contribution : 4.0716 % ||T1||/||T2|| : 4.8539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.684557 | | 7 2 | 1 1 | 4 | | 0.684557 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081183 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.040356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0141 % Double Excitation Contribution : 99.9859 % ||T1||/||T2|| : 0.0119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.006812 | | 6 3 | 2 1 | 8 | | 0.004900 | | 7 2 | 1 1 | 4 | | -0.006812 | | 7 2 | 2 1 | 5 | | -0.004900 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.200038 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.633075 | | 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.200038 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.633075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.002373 Printed all double excitations greater than 0.199986 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= 1.311610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856255 23.299882 2 0.857571 23.335683 3 1.313713 35.747959 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= 1.313713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856255 23.299887 2 0.857569 23.335644 3 1.313666 35.746668 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.412137855450311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5578 % Double Excitation Contribution : 2.4422 % ||T1||/||T2|| : 6.3204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.688308 | | 7 2 | 1 1 | 4 | | -0.688308 | +-----------------------------------------------------------------------------+ | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.033721 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.033721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197543 Printed all double excitations greater than 0.031255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9519 % Double Excitation Contribution : 4.0481 % ||T1||/||T2|| : 4.8686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.684641 | | 7 2 | 1 1 | 4 | | 0.684641 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080718 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195910 Printed all double excitations greater than 0.040240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0141 % Double Excitation Contribution : 99.9859 % ||T1||/||T2|| : 0.0119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.006661 | | 6 3 | 2 1 | 8 | | 0.005127 | | 7 2 | 1 1 | 4 | | -0.006661 | | 7 2 | 2 1 | 5 | | -0.005127 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.201284 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.632173 | | 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.201284 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.632173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.002378 Printed all double excitations greater than 0.199986 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= 0.857569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856342 23.302245 2 0.857937 23.345661 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= 0.857937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856342 23.302245 2 0.857937 23.345656 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.867866662824397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5904 % Double Excitation Contribution : 2.4096 % ||T1||/||T2|| : 6.3640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.688433 | | 7 2 | 1 1 | 4 | | -0.688433 | +-----------------------------------------------------------------------------+ | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.033302 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.033302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0538 % Double Excitation Contribution : 3.9462 % ||T1||/||T2|| : 4.9337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.685016 | | 7 2 | 1 1 | 4 | | 0.685016 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078695 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196014 Printed all double excitations greater than 0.039730 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856342 23.302245 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.869461980665832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5904 % Double Excitation Contribution : 2.4096 % ||T1||/||T2|| : 6.3640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.688433 | | 7 2 | 1 1 | 4 | | -0.688433 | +-----------------------------------------------------------------------------+ | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.033302 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.033302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031046 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.232013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8222548549 22.3746927756 2 0.8482615533 23.0823710375 3 1.1599146105 31.5628821177 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -106.903548902000239 @@ 8 2 -106.877542203609849 @@ 8 3 -106.565889146392465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3258 % Double Excitation Contribution (+/-): 0.1394 % / 0.5348 % ||T1||/||T2|| : 12.1373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689804 | | 7 2 | 1 1 | 4 | | 0.689804 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005209 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003875 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005264 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004052 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005159 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004052 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005209 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009443 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005264 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003875 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004388 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003651 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005159 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004618 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004618 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004458 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004458 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011898 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007805 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007175 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006952 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003812 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003447 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004070 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007601 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003949 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005013 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004428 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005084 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004175 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003731 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004677 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004778 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003318 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003348 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005191 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003664 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003788 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004394 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006314 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009474 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008839 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003989 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005589 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004175 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008914 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003524 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003356 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005265 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007805 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011898 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003731 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007175 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006952 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003812 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003447 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004070 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003949 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005013 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004428 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005084 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004175 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007601 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004677 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004778 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003788 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003318 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009474 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008839 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004175 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008914 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003524 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003989 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005589 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003348 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005191 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004394 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006314 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003664 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003356 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005265 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004374 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004713 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007182 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003627 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012661 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003979 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006504 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004080 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004458 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.009618 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.015030 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003402 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003802 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004500 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007184 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005215 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003632 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004790 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.012983 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003514 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006561 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005334 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004797 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.016139 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005633 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004850 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005908 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006912 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005215 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003632 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004790 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004797 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004374 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009443 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012661 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003979 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.016139 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004713 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007182 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003627 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005633 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.009618 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.015030 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003402 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003802 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.012983 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004388 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006912 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003651 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006561 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005334 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004850 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005908 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006504 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003514 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004080 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004458 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004500 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.003284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7689 % Double Excitation Contribution (+/-): 0.1773 % / 1.0538 % ||T1||/||T2|| : 8.9570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.691993 | | 7 2 | 1 1 | 4 | | 0.691993 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042427 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6860 % Double Excitation Contribution (+/-): 0.5893 % / 97.7248 % ||T1||/||T2|| : 0.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.103344 | | 8 1 | 1 3 | 3 | | -0.078154 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.673362 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.673362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.025969 Printed all double excitations greater than 0.198307 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= 1.159915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822256 22.374713 2 0.848329 23.084220 3 1.161270 31.599767 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= 1.161270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822256 22.374732 2 0.848330 23.084225 3 1.161246 31.599104 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -106.564558032600928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3273 % Double Excitation Contribution (+/-): 0.1390 % / 0.5337 % ||T1||/||T2|| : 12.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689815 | | 7 2 | 1 1 | 4 | | 0.689815 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005206 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003874 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005262 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004052 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005158 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004052 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005206 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009420 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005262 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003874 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004379 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003651 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005158 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004618 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004618 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004454 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004454 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011892 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007800 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007165 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006949 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003807 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003446 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004070 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007598 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003945 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005008 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004426 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005075 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004175 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003730 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004670 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004771 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003316 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003348 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005190 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003663 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003785 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004393 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006312 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009448 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008825 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003981 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005586 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004174 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008911 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003524 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003356 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005265 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007800 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011892 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003730 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007165 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006949 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003807 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003446 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004070 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003945 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005008 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004426 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005075 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004175 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007598 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004670 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004771 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003785 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003316 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009448 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008825 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004174 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008911 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003524 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003981 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005586 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003348 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005190 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004393 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006312 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003663 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003356 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005265 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004370 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004711 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007178 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003626 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012633 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003979 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006502 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004072 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004449 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.009590 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.014997 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003394 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003796 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004495 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007178 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005213 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003632 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004789 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.012957 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003505 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006551 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005331 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004785 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.016109 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005632 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004846 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005906 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006902 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005213 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003632 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004789 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004785 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004370 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009420 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012633 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003979 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.016109 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004711 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007178 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003626 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005632 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.009590 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.014997 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003394 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003796 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.012957 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004379 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006902 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003651 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006551 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005331 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004846 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005906 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006502 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003505 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004072 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004449 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004495 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.003281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7745 % Double Excitation Contribution (+/-): 0.1767 % / 1.0489 % ||T1||/||T2|| : 8.9776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.692016 | | 7 2 | 1 1 | 4 | | 0.692016 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042242 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6950 % Double Excitation Contribution (+/-): 0.5883 % / 97.7168 % ||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 | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.103677 | | 8 1 | 1 3 | 3 | | -0.078273 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.673247 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.673247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.026038 Printed all double excitations greater than 0.198298 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= 0.848330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822267 22.375018 2 0.848600 23.091593 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= 0.848600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822267 22.375021 2 0.848600 23.091594 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -106.877203271454334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3339 % Double Excitation Contribution (+/-): 0.1373 % / 0.5289 % ||T1||/||T2|| : 12.2116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689846 | | 7 2 | 1 1 | 4 | | 0.689846 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005199 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003873 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005257 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004053 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005156 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004053 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005199 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009321 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005257 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003873 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004358 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003650 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005156 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004616 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004616 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004434 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004434 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011872 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007787 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007124 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006934 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003784 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003444 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004067 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007585 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003926 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004998 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004421 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005040 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004174 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003726 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004638 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004733 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003308 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003347 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005187 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003662 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003779 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004389 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006300 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009322 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008759 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003954 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005572 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004170 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008897 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003520 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003354 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005262 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007787 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011872 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003726 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007124 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006934 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003784 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003444 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004067 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003926 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004998 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004421 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005040 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004174 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007585 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004638 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004733 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003779 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003308 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009322 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008759 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004170 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008897 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003520 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003954 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005572 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003347 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005187 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004389 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006300 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003662 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003354 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005262 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004356 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004706 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007165 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003629 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012512 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003981 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006493 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004053 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004432 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.009455 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.014832 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003362 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003771 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004479 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007157 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005199 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003632 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004788 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.012819 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003491 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006521 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005327 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004749 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.015980 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005632 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004835 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005900 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006879 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005199 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003632 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004788 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004749 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004356 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009321 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012512 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003981 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.015980 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004706 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007165 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003629 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005632 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.009455 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.014832 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003362 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003771 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.012819 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004358 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006879 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003650 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006521 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005327 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004835 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005900 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006493 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003491 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004053 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004432 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004479 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7961 % Double Excitation Contribution (+/-): 0.1744 % / 1.0295 % ||T1||/||T2|| : 9.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.692099 | | 7 2 | 1 1 | 4 | | 0.692099 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.041487 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.041487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021944 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.822267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822271 22.375130 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -106.903532842910025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3344 % Double Excitation Contribution (+/-): 0.1371 % / 0.5285 % ||T1||/||T2|| : 12.2161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689847 | | 7 2 | 1 1 | 4 | | 0.689847 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005196 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003872 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005256 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004053 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005156 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004053 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005196 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009317 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005256 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003872 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004354 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003650 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005156 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004616 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004616 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004433 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004433 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011869 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007783 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007120 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006932 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003783 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003443 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004067 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007584 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003925 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004994 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004419 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005037 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004173 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003728 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004636 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004731 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003307 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003347 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005186 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003662 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003779 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004388 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006300 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009315 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008755 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003953 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005571 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004168 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008896 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003520 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003353 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005262 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007783 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011869 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003728 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007120 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006932 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003783 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003443 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004067 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003925 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004994 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004419 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005037 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004173 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007584 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004636 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004731 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003779 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003307 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009315 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008755 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004168 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008896 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003520 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003953 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005571 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003347 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005186 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004388 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006300 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003662 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003353 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005262 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004356 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004705 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007163 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003627 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012505 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003980 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006492 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004051 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004432 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.009447 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.014821 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003361 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003770 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004477 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007155 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005198 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003630 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004787 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.012810 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003487 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006521 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005325 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004745 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.015972 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005632 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004833 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005899 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006875 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005198 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003630 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004787 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004745 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004356 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009317 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012505 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003980 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.015972 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004705 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007163 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003627 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005632 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.009447 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.014821 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003361 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003770 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.012810 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004354 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006875 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003650 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006521 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005325 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004833 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005899 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006492 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003487 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004051 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004432 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004477 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003263 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -107.4802994118 Total MP2 energy: -107.7064179293 Total CC2 energy: -107.7071179668 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8936247 | 24.31677 | 196127.958 | 97.44 | | ^1Ag | 2 | 0.9747346 | 26.52388 | 213929.512 | 96.64 | | ^1Ag | 3 | 1.1015283 | 29.97411 | 241757.505 | 96.97 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7907446 | 21.51726 | 173548.382 | 99.59 | | ^3Ag | 2 | 0.9570851 | 26.04361 | 210055.894 | 98.73 | | ^3Ag | 3 | 1.0137784 | 27.58631 | 222498.647 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6757855 | 18.38906 | 148317.779 | 97.27 | | ^1B3u | 2 | 0.9122043 | 24.82234 | 200205.698 | 97.44 | | ^1B3u | 3 | 1.2139686 | 33.03377 | 266435.310 | 97.49 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5700217 | 15.51108 | 125105.306 | 99.39 | | ^3B3u | 2 | 0.8836868 | 24.04634 | 193946.834 | 99.25 | | ^3B3u | 3 | 1.1949546 | 32.51637 | 262262.212 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6757855 | 18.38906 | 148317.779 | 97.27 | | ^1B2u | 2 | 0.9122043 | 24.82234 | 200205.698 | 97.44 | | ^1B2u | 3 | 1.2139686 | 33.03377 | 266435.310 | 97.49 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5700217 | 15.51108 | 125105.306 | 99.39 | | ^3B2u | 2 | 0.8836868 | 24.04634 | 193946.834 | 99.25 | | ^3B2u | 3 | 1.1949546 | 32.51637 | 262262.212 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1449770 | 31.15641 | 251293.410 | 98.09 | | ^1B1g | 2 | 1.1500400 | 31.29418 | 252404.598 | 98.19 | | ^1B1g | 3 | 1.7834737 | 48.53079 | 391427.240 | 96.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1230190 | 30.55890 | 246474.189 | 99.48 | | ^3B1g | 2 | 1.1514739 | 31.33320 | 252719.297 | 99.42 | | ^3B1g | 3 | 1.7666253 | 48.07232 | 387729.431 | 99.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8660892 | 23.56749 | 190084.602 | 98.06 | | ^1B1u | 2 | 0.8685069 | 23.63328 | 190615.234 | 97.27 | | ^1B1u | 3 | 0.9609167 | 26.14787 | 210896.838 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7767070 | 21.13527 | 170467.470 | 99.60 | | ^3B1u | 2 | 0.8063050 | 21.94068 | 176963.502 | 99.51 | | ^3B1u | 3 | 0.8249101 | 22.44695 | 181046.844 | 99.53 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6418088 | 17.46451 | 140860.751 | 97.27 | | ^1B2g | 2 | 0.8977537 | 24.42912 | 197034.150 | 97.57 | | ^1B2g | 3 | 1.1499556 | 31.29188 | 252386.085 | 96.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5774724 | 15.71382 | 126740.530 | 99.33 | | ^3B2g | 2 | 0.8839503 | 24.05351 | 194004.669 | 99.32 | | ^3B2g | 3 | 1.1348826 | 30.88173 | 249077.931 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6418088 | 17.46451 | 140860.751 | 97.27 | | ^1B3g | 2 | 0.8977537 | 24.42912 | 197034.150 | 97.57 | | ^1B3g | 3 | 1.1499556 | 31.29188 | 252386.085 | 96.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5774724 | 15.71382 | 126740.530 | 99.33 | | ^3B3g | 2 | 0.8839503 | 24.05351 | 194004.669 | 99.32 | | ^3B3g | 3 | 1.1348826 | 30.88173 | 249077.931 | 99.08 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8594945 | 23.38803 | 188637.227 | 98.39 | | ^1Au | 2 | 0.8660893 | 23.56749 | 190084.631 | 98.06 | | ^1Au | 3 | 1.5998684 | 43.53463 | 351130.515 | 96.79 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8249108 | 22.44696 | 181046.985 | 99.53 | | ^3Au | 2 | 0.8580955 | 23.34997 | 188330.187 | 99.38 | | ^3Au | 3 | 1.5682882 | 42.67529 | 344199.473 | 99.05 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.8134932298 2 ^1Ag -106.7323833787 3 ^1Ag -106.6055897123 1 ^3Ag -106.9163733466 2 ^3Ag -106.7500328830 3 ^3Ag -106.6933395301 1 ^1B3u -107.0313324339 2 ^1B3u -106.7949136775 3 ^1B3u -106.4931493578 1 ^3B3u -107.1370962445 2 ^3B3u -106.8234311627 3 ^3B3u -106.5121633941 1 ^1B2u -107.0313324339 2 ^1B2u -106.7949136775 3 ^1B2u -106.4931493578 1 ^3B2u -107.1370962445 2 ^3B2u -106.8234311627 3 ^3B2u -106.5121633941 1 ^1B1g -106.5621409335 2 ^1B1g -106.5570779867 3 ^1B1g -105.9236442188 1 ^3B1g -106.5840989217 2 ^3B1g -106.5556441142 3 ^3B1g -105.9404926746 1 ^1B1u -106.8410287847 2 ^1B1u -106.8386110463 3 ^1B1u -106.7462012607 1 ^3B1u -106.9304110167 2 ^3B1u -106.9008129178 3 ^3B1u -106.8822078408 1 ^1B2g -107.0653091567 2 ^1B2g -106.8093643168 3 ^1B2g -106.5571623390 1 ^3B2g -107.1296456159 2 ^3B2g -106.8231676463 3 ^3B2g -106.5722354008 1 ^1B3g -107.0653091567 2 ^1B3g -106.8093643168 3 ^1B3g -106.5571623390 1 ^3B3g -107.1296456159 2 ^3B3g -106.8231676463 3 ^3B3g -106.5722354008 1 ^1Au -106.8476235108 2 ^1Au -106.8410286549 3 ^1Au -106.1072496093 1 ^3Au -106.8822072004 2 ^3Au -106.8490224907 3 ^3Au -106.1388297578 Total SCF energy: -107.4802994118 Total RSTAR energy: -107.7071179668 Total CCSD energy: -107.7212442162 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8878338 | 24.15919 | 194857.002 | 96.06 | | ^1Ag | 2 | 0.9709380 | 26.42057 | 213096.253 | 95.44 | | ^1Ag | 3 | 1.0921474 | 29.71884 | 239698.652 | 95.38 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7887470 | 21.46290 | 173109.965 | 99.40 | | ^3Ag | 2 | 0.9550662 | 25.98867 | 209612.800 | 98.52 | | ^3Ag | 3 | 1.0091522 | 27.46043 | 221483.304 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6699458 | 18.23015 | 147036.099 | 95.67 | | ^1B3u | 2 | 0.9044184 | 24.61048 | 198496.897 | 96.04 | | ^1B3u | 3 | 1.2043221 | 32.77127 | 264318.136 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5679198 | 15.45388 | 124643.978 | 99.17 | | ^3B3u | 2 | 0.8768028 | 23.85902 | 192435.969 | 98.93 | | ^3B3u | 3 | 1.1866628 | 32.29074 | 260442.371 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6699458 | 18.23015 | 147036.099 | 95.67 | | ^1B2u | 2 | 0.9044184 | 24.61048 | 198496.897 | 96.04 | | ^1B2u | 3 | 1.2043221 | 32.77127 | 264318.136 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5679198 | 15.45388 | 124643.978 | 99.17 | | ^3B2u | 2 | 0.8768028 | 23.85902 | 192435.969 | 98.93 | | ^3B2u | 3 | 1.1866628 | 32.29074 | 260442.371 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1342299 | 30.86397 | 248934.697 | 96.71 | | ^1B1g | 2 | 1.1380297 | 30.96736 | 249768.655 | 96.60 | | ^1B1g | 3 | 1.2371359 | 33.66418 | 271519.950 | 0.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1128233 | 30.28146 | 244236.475 | 99.10 | | ^3B1g | 2 | 1.1394859 | 31.00699 | 250088.256 | 99.00 | | ^3B1g | 3 | 1.2095394 | 32.91324 | 265463.201 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8594482 | 23.38678 | 188627.084 | 96.65 | | ^1B1u | 2 | 0.8632231 | 23.48949 | 189455.560 | 95.86 | | ^1B1u | 3 | 0.9562335 | 26.02044 | 209868.988 | 95.76 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7733457 | 21.04381 | 169729.767 | 99.50 | | ^3B1u | 2 | 0.8024920 | 21.83692 | 176126.637 | 99.27 | | ^3B1u | 3 | 0.8220507 | 22.36914 | 180419.278 | 99.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6375763 | 17.34933 | 139931.829 | 95.97 | | ^1B2g | 2 | 0.8920958 | 24.27516 | 195792.386 | 96.14 | | ^1B2g | 3 | 1.1411204 | 31.05147 | 250446.976 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5751420 | 15.65041 | 126229.070 | 99.13 | | ^3B2g | 2 | 0.8786787 | 23.91006 | 192847.675 | 99.01 | | ^3B2g | 3 | 1.1272523 | 30.67410 | 247403.284 | 98.68 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6375763 | 17.34933 | 139931.829 | 95.97 | | ^1B3g | 2 | 0.8920958 | 24.27516 | 195792.386 | 96.14 | | ^1B3g | 3 | 1.1411204 | 31.05147 | 250446.976 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5751420 | 15.65041 | 126229.070 | 99.13 | | ^3B3g | 2 | 0.8786787 | 23.91006 | 192847.675 | 99.01 | | ^3B3g | 3 | 1.1272523 | 30.67410 | 247403.284 | 98.68 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8567665 | 23.31380 | 188038.508 | 97.82 | | ^1Au | 2 | 0.8594482 | 23.38678 | 188627.085 | 96.65 | | ^1Au | 3 | 1.3973577 | 38.02404 | 306684.554 | 0.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8220504 | 22.36913 | 180419.213 | 99.40 | | ^3Au | 2 | 0.8503761 | 23.13991 | 186635.969 | 98.99 | | ^3Au | 3 | 1.2320133 | 33.52479 | 270395.658 | 2.25 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.8334103824 2 ^1Ag -106.7503062382 3 ^1Ag -106.6290967899 1 ^3Ag -106.9324971707 2 ^3Ag -106.7661780178 3 ^3Ag -106.7120920190 1 ^1B3u -107.0512984504 2 ^1B3u -106.8168258000 3 ^1B3u -106.5169221662 1 ^3B3u -107.1533244598 2 ^3B3u -106.8444414178 3 ^3B3u -106.5345814503 1 ^1B2u -107.0512984504 2 ^1B2u -106.8168258000 3 ^1B2u -106.5169221662 1 ^3B2u -107.1533244598 2 ^3B2u -106.8444414178 3 ^3B2u -106.5345814503 1 ^1B1g -106.5870142714 2 ^1B1g -106.5832144789 3 ^1B1g -106.4841082837 1 ^3B1g -106.6084209427 2 ^3B1g -106.5817582695 3 ^3B1g -106.5117048661 1 ^1B1u -106.8617959738 2 ^1B1u -106.8580211613 3 ^1B1u -106.7650107381 1 ^3B1u -106.9478984903 2 ^3B1u -106.9187522053 3 ^3B1u -106.8991934940 1 ^1B2g -107.0836678848 2 ^1B2g -106.8291484569 3 ^1B2g -106.5801238211 1 ^3B2g -107.1461022514 2 ^3B2g -106.8425655475 3 ^3B2g -106.5939919016 1 ^1B3g -107.0836678848 2 ^1B3g -106.8291484569 3 ^1B3g -106.5801238211 1 ^3B3g -107.1461022514 2 ^3B3g -106.8425655475 3 ^3B3g -106.5939919016 1 ^1Au -106.8644777252 2 ^1Au -106.8617959735 3 ^1Au -106.3238865568 1 ^3Au -106.8991937901 2 ^3Au -106.8708681646 3 ^3Au -106.4892309369 Total SCF energy: -107.4802994118 Total RSTAR energy: -107.7212442162 Total CC3 energy: -107.7258037569 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8883530 | 24.17332 | 194970.950 | 95.50 | | ^1Ag | 2 | 0.9714539 | 26.43461 | 213209.489 | 94.55 | | ^1Ag | 3 | 1.0914387 | 29.69956 | 239543.104 | 94.43 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7896001 | 21.48611 | 173297.180 | 99.33 | | ^3Ag | 2 | 0.9560328 | 26.01498 | 209824.943 | 98.20 | | ^3Ag | 3 | 1.0092157 | 27.46216 | 221497.237 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6702896 | 18.23951 | 147111.565 | 95.07 | | ^1B3u | 2 | 0.9050898 | 24.62875 | 198644.254 | 95.45 | | ^1B3u | 3 | 1.2022340 | 32.71445 | 263859.851 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5688120 | 15.47816 | 124839.794 | 99.08 | | ^3B3u | 2 | 0.8775908 | 23.88046 | 192608.921 | 98.77 | | ^3B3u | 3 | 1.1850710 | 32.24742 | 260093.025 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6702896 | 18.23951 | 147111.565 | 95.07 | | ^1B2u | 2 | 0.9050898 | 24.62875 | 198644.254 | 95.45 | | ^1B2u | 3 | 1.2022340 | 32.71445 | 263859.851 | 94.94 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5688120 | 15.47816 | 124839.794 | 99.08 | | ^3B2u | 2 | 0.8775908 | 23.88046 | 192608.921 | 98.77 | | ^3B2u | 3 | 1.1850710 | 32.24742 | 260093.025 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1326867 | 30.82197 | 248595.995 | 96.24 | | ^1B1g | 2 | 1.1365792 | 30.92789 | 249450.288 | 96.08 | | ^1B1g | 3 | 1.1653236 | 31.71007 | 255758.974 | 0.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1115765 | 30.24754 | 243962.846 | 98.97 | | ^3B1g | 2 | 1.1369380 | 30.93766 | 249529.037 | 19.13 | | ^3B1g | 3 | 1.1379837 | 30.96611 | 249758.543 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8579358 | 23.34562 | 188295.148 | 96.05 | | ^1B1u | 2 | 0.8632216 | 23.48945 | 189455.237 | 95.30 | | ^1B1u | 3 | 0.9560285 | 26.01486 | 209824.004 | 95.07 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7744130 | 21.07285 | 169964.010 | 99.44 | | ^3B1u | 2 | 0.8024927 | 21.83694 | 176126.781 | 99.17 | | ^3B1u | 3 | 0.8222714 | 22.37514 | 180467.722 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6385219 | 17.37506 | 140139.352 | 95.41 | | ^1B2g | 2 | 0.8928856 | 24.29665 | 195965.726 | 95.61 | | ^1B2g | 3 | 1.1392108 | 30.99950 | 250027.863 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5758540 | 15.66979 | 126385.348 | 99.02 | | ^3B2g | 2 | 0.8794672 | 23.93152 | 193020.729 | 98.87 | | ^3B2g | 3 | 1.1259983 | 30.63997 | 247128.052 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6385219 | 17.37506 | 140139.352 | 95.41 | | ^1B3g | 2 | 0.8928856 | 24.29665 | 195965.726 | 95.61 | | ^1B3g | 3 | 1.1392108 | 30.99950 | 250027.863 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5758540 | 15.66979 | 126385.348 | 99.02 | | ^3B3g | 2 | 0.8794672 | 23.93152 | 193020.729 | 98.87 | | ^3B3g | 3 | 1.1259983 | 30.63997 | 247128.052 | 98.40 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8563418 | 23.30225 | 187945.294 | 97.59 | | ^1Au | 2 | 0.8579371 | 23.34566 | 188295.426 | 96.05 | | ^1Au | 3 | 1.3136659 | 35.74667 | 288316.337 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8222709 | 22.37513 | 180467.604 | 99.33 | | ^3Au | 2 | 0.8486005 | 23.09159 | 186246.277 | 98.80 | | ^3Au | 3 | 1.1612457 | 31.59910 | 254863.975 | 1.69 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -106.8374507368 2 ^1Ag -106.7543498358 3 ^1Ag -106.6343650562 1 ^3Ag -106.9362036987 2 ^3Ag -106.7697709620 3 ^3Ag -106.7165880804 1 ^1B3u -107.0555141392 2 ^1B3u -106.8207139290 3 ^1B3u -106.5235698053 1 ^3B3u -107.1569917964 2 ^3B3u -106.8482129315 3 ^3B3u -106.5407327275 1 ^1B2u -107.0555141392 2 ^1B2u -106.8207139290 3 ^1B2u -106.5235698053 1 ^3B2u -107.1569917964 2 ^3B2u -106.8482129315 3 ^3B2u -106.5407327275 1 ^1B1g -106.5931170491 2 ^1B1g -106.5892246046 3 ^1B1g -106.5604801164 1 ^3B1g -106.6142272328 2 ^3B1g -106.5888658005 3 ^3B1g -106.5878200916 1 ^1B1u -106.8678679283 2 ^1B1u -106.8625821728 3 ^1B1u -106.7697752431 1 ^3B1u -106.9513907375 2 ^3B1u -106.9233110887 3 ^3B1u -106.9035323075 1 ^1B2g -107.0872818823 2 ^1B2g -106.8329182017 3 ^1B2g -106.5865929816 1 ^3B2g -107.1499497353 2 ^3B2g -106.8463365985 3 ^3B2g -106.5998054904 1 ^1B3g -107.0872818823 2 ^1B3g -106.8329182017 3 ^1B3g -106.5865929816 1 ^3B3g -107.1499497353 2 ^3B3g -106.8463365985 3 ^3B3g -106.5998054904 1 ^1Au -106.8694619807 2 ^1Au -106.8678666628 3 ^1Au -106.4121378555 1 ^3Au -106.9035328429 2 ^3Au -106.8772032715 3 ^3Au -106.5645580326 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1092.021 221.525 Date and time (Linux) : Wed Oct 9 08:29:32 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 12 seconds Total wall time used in DALTON: 3 minutes 42 seconds Date and time (Linux) : Wed Oct 9 08:29:32 2019 Host name : nazare078.cluster