************************************************************************ *************** 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 08:33:38 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ 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-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.25000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.253938 0.000000 1.000000 0.000000 IC 12.253938 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41242.17 MHz ( 1.375691 cm-1) @ Nuclear repulsion energy : 19.600000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 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: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.33 seconds Total CPU time used in HERMIT: 0.35 seconds Total wall time used in HERMIT: 0.10 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.678883 -1.278400 -0.515244 Huckel EHT eigenvalues for symmetry : 2 -0.611212 Huckel EHT eigenvalues for symmetry : 3 -0.611212 Huckel EHT eigenvalues for symmetry : 5 -15.679149 -0.838869 -0.287055 Huckel EHT eigenvalues for symmetry : 6 -0.406188 Huckel EHT eigenvalues for symmetry : 7 -0.406188 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:33:39 2019 Host name : nazare070.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 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.645846410 2.15D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012528 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.843432423 3.70D-01 -1.98D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007981 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.850093388 8.17D-02 -6.66D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010734 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.850668714 1.75D-02 -5.75D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010042 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.850699782 3.22D-03 -3.11D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010181 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.850700910 3.51D-04 -1.13D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010155 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.850700920 3.02D-05 -9.92D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010157 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.850700920 4.91D-06 -9.22D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010157 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.850700920 5.34D-07 -2.70D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.850700920070 5.34D-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 -15.75076626 -1.32168267 -0.60691135 0.39061307 0.57050317 1.06769614 1.64069997 1.95746786 2.89112597 3.81551919 4.16938110 4.74130494 5.65099033 6.40965327 8.43180554 11.61793467 2 B3u -0.53295569 0.55479100 1.20597009 2.58692201 3.84443243 4.06132517 5.11489742 5.44836714 3 B2u -0.53295569 0.55479100 1.20597009 2.58692201 3.84443243 4.06132517 5.11489742 5.44836714 4 B1g 1.06769614 3.81551919 4.74130494 5 B1u -15.74948920 -0.84584444 0.36542383 0.61007007 0.83590134 1.43125382 1.79894351 2.01865104 4.28583115 4.64256208 4.74124271 4.97319270 6.19115029 9.11741752 11.79722746 12.22065872 6 B2g 0.06311233 0.67393380 1.86849560 2.91380918 4.29962569 4.98044821 5.76161341 6.11788817 7 B3g 0.06311233 0.67393380 1.86849560 2.91380918 4.29962569 4.98044821 5.76161341 6.11788817 8 Au 1.43125382 4.74124271 4.97319270 E(LUMO) : 0.06311233 au (symmetry 7) - E(HOMO) : -0.53295569 au (symmetry 3) ------------------------------------------ gap : 0.59606802 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.159 0.032 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.850700920070 @ Nuclear repulsion: 19.600000000000 @ Electronic energy: -128.450700920070 @ Final gradient norm: 0.000000533686 Date and time (Linux) : Wed Oct 9 08:33:39 2019 Host name : nazare070.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 0.7047 -0.0120 0.0055 0.0265 -0.0424 -0.0000 -0.2715 2 N :s -0.0094 0.6223 0.2443 -0.2103 -0.1207 -0.0000 -1.3939 3 N :s 0.0029 0.0025 -0.0087 -0.5677 -0.0421 0.0000 0.7806 4 N :s 0.0003 -0.1003 0.1595 2.2520 -0.0184 0.0000 -1.3455 5 N :pz -0.0042 -0.2350 0.6799 -0.1276 0.0104 0.0000 0.1724 6 N :pz 0.0030 0.0226 -0.0349 -0.0751 0.9735 -0.0000 -0.7059 7 N :pz 0.0012 0.0555 -0.0592 0.0239 -1.1610 0.0000 0.6077 8 N :dxx 0.0007 -0.0020 0.0018 -0.0616 0.0057 0.0058 0.1024 9 N :dyy 0.0007 -0.0020 0.0018 -0.0616 0.0057 -0.0058 0.1024 10 N :dzz 0.0010 0.0088 -0.0099 -0.0673 -0.0196 0.0000 0.0990 11 N :dxx 0.0014 -0.0036 -0.0038 -0.4159 -0.0379 -0.3206 0.8518 12 N :dyy 0.0014 -0.0036 -0.0038 -0.4159 -0.0379 0.3206 0.8518 13 N :dzz 0.0014 0.0121 -0.0211 -0.4354 -0.0392 0.0000 0.2407 14 N :fxxz -0.0001 0.0003 0.0001 -0.0022 -0.0640 0.0057 0.0379 15 N :fyyz -0.0001 0.0003 0.0001 -0.0022 -0.0640 -0.0057 0.0379 16 N :fzzz -0.0001 -0.0030 0.0031 0.0075 -0.0633 -0.0000 0.0374 Orbital 8 9 10 11 12 13 1 N :s 0.5341 -0.0749 -0.0000 -0.0141 0.0000 0.1083 2 N :s 2.5024 -0.3628 -0.0000 -0.2818 0.0000 0.4793 3 N :s -0.5221 -0.0253 0.0000 0.1177 -0.0000 -0.0299 4 N :s 0.0350 0.2291 0.0000 -0.2871 -0.0000 -0.2560 5 N :pz 0.6180 2.9488 0.0000 0.7725 -0.0000 0.4236 6 N :pz -1.3366 -4.2435 -0.0000 -0.3369 0.0000 -3.5697 7 N :pz 0.3697 -0.3649 0.0000 -0.0835 -0.0000 0.5464 8 N :dxx -0.0857 0.0089 0.0199 -0.1367 -0.4110 -0.1729 9 N :dyy -0.0857 0.0089 -0.0199 -0.1367 0.4110 -0.1729 10 N :dzz -0.0819 -0.0126 0.0000 0.3570 -0.0000 0.3089 11 N :dxx -0.2986 -0.0183 -0.0542 0.2592 0.1857 0.1284 12 N :dyy -0.2986 -0.0183 0.0542 0.2592 -0.1857 0.1284 13 N :dzz -0.8365 0.1397 -0.0000 -0.1028 -0.0000 -0.2490 14 N :fxxz 0.0854 0.2211 -0.3263 0.0740 -0.0082 0.4431 15 N :fyyz 0.0854 0.2211 0.3263 0.0740 0.0082 0.4431 16 N :fzzz 0.0680 0.3372 0.0000 -0.1360 0.0000 0.5568 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6152 -0.1101 0.1639 -3.1277 -0.0494 -0.0000 0.0754 2 N :px -0.0160 -1.0909 0.2457 4.7716 0.5449 0.0000 -0.4536 3 N :px 0.0134 0.8489 -0.1254 0.4278 -0.0945 0.0000 0.0333 4 N :dxz -0.0120 0.0047 0.0082 0.0076 0.3436 -0.0000 0.7803 5 N :dxz -0.0373 0.0705 0.6027 0.0938 -0.2263 0.0000 -0.3807 6 N :fxxx 0.0006 0.0760 -0.0158 -0.3326 0.0160 -0.1420 -0.0044 7 N :fxyy 0.0006 0.0760 -0.0158 -0.3326 0.0160 0.4261 -0.0044 8 N :fxzz 0.0055 0.0749 -0.0040 -0.3432 -0.4151 0.0000 0.2439 Orbital 8 1 N :px -0.8536 2 N :px 4.7678 3 N :px -0.2223 4 N :dxz 0.0148 5 N :dxz 0.0331 6 N :fxxx -0.7030 7 N :fxyy -0.7030 8 N :fxzz -0.6070 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6152 -0.1101 0.1639 -3.1277 -0.0494 -0.0000 0.0754 2 N :py -0.0160 -1.0909 0.2457 4.7716 0.5449 0.0000 -0.4536 3 N :py 0.0134 0.8489 -0.1254 0.4278 -0.0945 0.0000 0.0333 4 N :dyz -0.0120 0.0047 0.0082 0.0076 0.3436 -0.0000 0.7803 5 N :dyz -0.0373 0.0705 0.6027 0.0938 -0.2263 0.0000 -0.3807 6 N :fxxy 0.0006 0.0760 -0.0158 -0.3326 0.0160 0.4261 -0.0044 7 N :fyyy 0.0006 0.0760 -0.0158 -0.3326 0.0160 -0.1420 -0.0044 8 N :fyzz 0.0055 0.0749 -0.0040 -0.3432 -0.4151 -0.0000 0.2439 Orbital 8 1 N :py -0.8536 2 N :py 4.7678 3 N :py -0.2223 4 N :dyz 0.0148 5 N :dyz 0.0331 6 N :fxxy -0.7030 7 N :fyyy -0.7030 8 N :fyzz -0.6070 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0115 -0.0399 0.8219 2 N :dxy 0.6412 0.1084 -0.3714 3 N :fxyz -0.0114 0.6526 0.0163 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7037 0.0024 0.0022 -0.0310 -0.1191 -0.0000 -0.1657 2 N :s -0.0133 0.6923 -0.3765 -0.0155 -0.7515 0.0000 -0.9375 3 N :s 0.0037 0.0115 -0.1401 -0.5618 -0.8067 -0.0000 0.7893 4 N :s -0.0024 0.0073 -1.8522 3.9921 10.0811 0.0000 0.4028 5 N :pz -0.0050 0.2637 0.2716 -0.6850 0.5197 -0.0000 -0.7485 6 N :pz 0.0086 -0.0252 -0.0094 -0.0747 -0.0612 0.0000 -0.6403 7 N :pz 0.0034 -0.0286 1.9593 -0.4926 -4.3189 -0.0000 -1.0008 8 N :dxx 0.0009 0.0022 -0.0233 -0.0534 -0.0722 0.0071 0.0968 9 N :dyy 0.0009 0.0022 -0.0233 -0.0534 -0.0722 -0.0071 0.0968 10 N :dzz 0.0009 -0.0010 -0.0019 -0.0614 -0.0779 -0.0000 0.0735 11 N :dxx 0.0018 0.0053 -0.0701 -0.3930 -0.7062 -0.4065 0.4389 12 N :dyy 0.0018 0.0053 -0.0701 -0.3930 -0.7062 0.4065 0.4389 13 N :dzz 0.0002 0.0020 -0.2461 -0.5533 -0.2443 -0.0000 1.5279 14 N :fxxz -0.0004 0.0011 0.0073 0.0096 0.0109 -0.0044 -0.0053 15 N :fyyz -0.0004 0.0011 0.0073 0.0096 0.0109 0.0044 -0.0053 16 N :fzzz -0.0003 0.0009 0.0224 0.0118 -0.0480 -0.0000 -0.0650 Orbital 8 9 10 11 12 1 N :s -0.3551 -0.0521 0.0310 0.0000 -0.0000 2 N :s -1.8856 -0.2443 0.3217 0.0000 -0.0000 3 N :s 1.0483 0.4537 0.1979 -0.0000 0.0000 4 N :s -7.1751 -0.4129 2.5194 0.0000 -0.0000 5 N :pz 0.4204 2.3185 0.8800 0.0000 0.0000 6 N :pz -0.0141 -3.9978 -0.8066 -0.0000 -0.0000 7 N :pz 2.6353 -0.7407 -1.8587 0.0000 0.0000 8 N :dxx 0.1206 0.0214 0.1700 0.3030 -0.2910 9 N :dyy 0.1206 0.0214 0.1700 -0.3030 0.2910 10 N :dzz 0.1269 0.0633 -0.2489 0.0000 0.0000 11 N :dxx 1.1636 0.2632 -0.2078 -0.1254 0.2346 12 N :dyy 1.1636 0.2632 -0.2078 0.1254 -0.2346 13 N :dzz 0.2260 0.7385 0.9739 -0.0000 -0.0000 14 N :fxxz 0.0180 -0.0518 -0.0699 -0.2607 -0.3048 15 N :fyyz 0.0180 -0.0518 -0.0699 0.2607 0.3048 16 N :fzzz 0.0462 0.3118 -0.3650 -0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6984 -0.2245 -0.4887 -3.1957 -0.0000 0.0479 -0.8351 2 N :px -0.1056 -1.0633 0.4091 5.0709 0.0000 0.3887 4.6022 3 N :px 0.3045 1.5063 -0.6279 0.2789 0.0000 -0.4557 -0.4359 4 N :dxz 0.0077 0.0149 -0.0308 0.0005 -0.0000 -0.8414 0.1859 5 N :dxz 0.0105 -0.0824 1.2762 -0.3609 0.0000 0.8697 0.0575 6 N :fxxx 0.0083 0.0690 -0.0341 -0.3135 -0.1468 -0.0721 -0.5863 7 N :fxyy 0.0083 0.0690 -0.0341 -0.3135 0.4403 -0.0721 -0.5863 8 N :fxzz 0.0063 0.0794 -0.0511 -0.3871 -0.0000 -0.2070 -0.9025 Orbital 8 1 N :px -1.6161 2 N :px 4.6644 3 N :px 0.2551 5 N :dxz -0.9925 6 N :fxxx -0.6054 7 N :fxyy -0.6054 8 N :fxzz 0.1768 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6984 -0.2245 -0.4887 -3.1957 -0.0000 0.0479 -0.8351 2 N :py -0.1056 -1.0633 0.4091 5.0709 0.0000 0.3887 4.6022 3 N :py 0.3045 1.5063 -0.6279 0.2789 0.0000 -0.4557 -0.4359 4 N :dyz 0.0077 0.0149 -0.0308 0.0005 -0.0000 -0.8414 0.1859 5 N :dyz 0.0105 -0.0824 1.2762 -0.3609 -0.0000 0.8697 0.0575 6 N :fxxy 0.0083 0.0690 -0.0341 -0.3135 0.4403 -0.0721 -0.5863 7 N :fyyy 0.0083 0.0690 -0.0341 -0.3135 -0.1468 -0.0721 -0.5863 8 N :fyzz 0.0063 0.0794 -0.0511 -0.3871 -0.0000 -0.2070 -0.9025 Orbital 8 1 N :py -1.6161 2 N :py 4.6644 3 N :py 0.2551 5 N :dyz -0.9925 6 N :fxxy -0.6054 7 N :fyyy -0.6054 8 N :fyzz 0.1768 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0141 -0.6060 0.5820 2 N :dxy 0.8131 0.2509 -0.4691 3 N :fxyz 0.0087 0.5214 0.6096 Total CPU time used in SIRIUS : 0.22 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:33:39 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster MP2 energy : -109.3313077569535068 Iter. 1: Coupled cluster CC2 energy : -109.3304199921661564 Iter. 2: Coupled cluster CC2 energy : -109.3455800108210951 Iter. 3: Coupled cluster CC2 energy : -109.3491036981010751 Iter. 4: Coupled cluster CC2 energy : -109.3490383863695854 Iter. 5: Coupled cluster CC2 energy : -109.3490481332631248 Iter. 6: Coupled cluster CC2 energy : -109.3490558088782336 Iter. 7: Coupled cluster CC2 energy : -109.3490566141883704 Iter. 8: Coupled cluster CC2 energy : -109.3490565730348720 Iter. 9: Coupled cluster CC2 energy : -109.3490564541652219 Iter. 10: Coupled cluster CC2 energy : -109.3490564647990624 Iter. 11: Coupled cluster CC2 energy : -109.3490564499379332 Iter. 12: Coupled cluster CC2 energy : -109.3490564483678327 CC2 energy converged to within 0.10D-07 is -109.349056448368 Final 2-norm of the CC vector function: 2.34408749D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8507009201 Total MP2 energy: -109.3313077570 Total CC2 energy: -109.3490564484 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6423056368 17.4780254628 2 0.7578757751 20.6228488997 3 0.7792808124 21.2053095929 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.706750811582097 @@ 1 2 -108.591180673266734 @@ 1 3 -108.569775635995811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5140 % Double Excitation Contribution : 6.4860 % ||T1||/||T2|| : 3.7971 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 | 27 | | 0.955759 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 72 30 | 9204 | -0.053309 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.113752 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.113752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193405 Printed all double excitations greater than 0.050935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9972 % Double Excitation Contribution : 10.0028 % ||T1||/||T2|| : 2.9995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.194941 | | 3 3 | 1 1 | 47 | | -0.194941 | | 5 5 | 1 2 | 68 | | 0.881675 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | -0.077329 | | 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | 0.069113 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.146531 | | 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | 0.069113 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.146531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.189734 Printed all double excitations greater than 0.063254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2587 % Double Excitation Contribution : 5.7413 % ||T1||/||T2|| : 4.0519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.684303 | | 3 3 | 1 1 | 47 | | -0.684303 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.088336 | | 6 6 2 2 | 2 1 1 1 | 44 43 | 7607 | -0.091867 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.088336 | | 7 7 3 3 | 2 1 1 1 | 52 51 | 7995 | 0.091867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194174 Printed all double excitations greater than 0.047922 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6088788051 16.5684351031 2 0.7167488857 19.5037293109 3 0.7644678128 20.8022273715 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.740177643260779 @@ 1 2 -108.632307562665673 @@ 1 3 -108.584588635523602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8536 % Double Excitation Contribution (+/-): 0.7761 % / 1.3703 % ||T1||/||T2|| : 6.7520 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 | 27 | | 0.969588 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.040989 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.040989 | | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.034296 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.054037 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.054037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197842 Printed all double excitations greater than 0.029301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7124 % Double Excitation Contribution (+/-): 0.8856 % / 1.4020 % ||T1||/||T2|| : 6.5357 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 | 28 | | 0.239883 | | 2 2 | 1 1 | 40 | | -0.336211 | | 3 3 | 1 1 | 47 | | -0.336211 | | 5 5 | 1 2 | 68 | | -0.790473 | | 5 5 | 2 2 | 69 | | 0.203551 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | -0.030754 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.043031 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.053430 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | -0.030754 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.043031 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.053430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2547 % Double Excitation Contribution (+/-): 0.7678 % / 0.9776 % ||T1||/||T2|| : 7.5030 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 | 28 | | 0.220858 | | 2 2 | 1 1 | 40 | | 0.599420 | | 3 3 | 1 1 | 47 | | 0.599420 | | 5 5 | 1 2 | 68 | | -0.397891 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | 0.028366 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | 0.028366 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.057652 | | 7 6 3 2 | 2 1 1 1 | 52 43 | (+) 7987 | -0.028640 | | 7 6 3 2 | 1 2 1 1 | 51 44 | (+) 7937 | -0.028640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026422 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4768365711 12.9753831410 2 0.6719925264 18.2858468222 3 0.7531540297 20.4943636710 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.872219877288401 @@ 2 2 -108.677063921964802 @@ 2 3 -108.595902418683139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9323 % Double Excitation Contribution : 12.0677 % ||T1||/||T2|| : 2.6994 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 | 46 | | 0.923942 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.071099 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.199918 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.161942 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.097477 | | 2 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.080804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.187544 Printed all double excitations greater than 0.069477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4749 % Double Excitation Contribution : 3.5251 % ||T1||/||T2|| : 5.2315 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 | 22 | | 0.979590 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.067236 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.047585 | | 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.042157 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.048770 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.052279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0933 % Double Excitation Contribution : 6.9067 % ||T1||/||T2|| : 3.6713 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 | 15 | | -0.953386 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.058383 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.081055 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.068881 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.101379 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.100101 | | 2 1 5 5 | 6 3 1 2 | 47 74 | 9892 | 0.060303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192970 Printed all double excitations greater than 0.052561 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3925932023 10.6830044660 2 0.6467573645 17.5991631368 3 0.7444063973 20.2563284861 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.956463246069148 @@ 2 2 -108.702299083838270 @@ 2 3 -108.604650051036614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4927 % Double Excitation Contribution (+/-): 0.6413 % / 1.8661 % ||T1||/||T2|| : 6.2356 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 | 46 | | 0.974051 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.034769 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.054915 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.054424 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.071976 | | 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.037360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9616 % Double Excitation Contribution (+/-): 0.3247 % / 0.7138 % ||T1||/||T2|| : 9.7621 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 | 22 | | 0.976744 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023124 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | -0.021279 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.023002 | | 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | 0.021339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3686 % Double Excitation Contribution (+/-): 0.7906 % / 1.8408 % ||T1||/||T2|| : 6.0829 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 | 15 | | -0.968699 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.037089 | | 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.038771 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.043798 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.033933 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.040119 | | 2 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.032990 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.049405 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.050360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032443 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4768365711 12.9753831410 2 0.6719925264 18.2858468222 3 0.7531540297 20.4943636710 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.872219877288401 @@ 3 2 -108.677063921964802 @@ 3 3 -108.595902418683124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9323 % Double Excitation Contribution : 12.0677 % ||T1||/||T2|| : 2.6994 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 | 46 | | 0.923942 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.097477 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.161942 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.199918 | | 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.071099 | | 3 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.080804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.187544 Printed all double excitations greater than 0.069477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4749 % Double Excitation Contribution : 3.5251 % ||T1||/||T2|| : 5.2315 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 | 25 | | 0.979590 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.047585 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.067236 | | 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.042157 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.048770 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.052279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196443 Printed all double excitations greater than 0.037550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0933 % Double Excitation Contribution : 6.9067 % ||T1||/||T2|| : 3.6713 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 | 15 | | -0.953386 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.058383 | | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.068881 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.081055 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.100101 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.101379 | | 3 1 5 5 | 6 3 1 2 | 47 74 | 9892 | 0.060303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.192970 Printed all double excitations greater than 0.052561 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3925932023 10.6830044660 2 0.6467573645 17.5991631368 3 0.7444063973 20.2563284861 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.956463246069148 @@ 3 2 -108.702299083838270 @@ 3 3 -108.604650051036600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4927 % Double Excitation Contribution (+/-): 0.6413 % / 1.8661 % ||T1||/||T2|| : 6.2356 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 | 46 | | 0.974051 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.071976 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.054915 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.034769 | | 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.037360 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.054424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9616 % Double Excitation Contribution (+/-): 0.3247 % / 0.7138 % ||T1||/||T2|| : 9.7621 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 | 25 | | 0.976744 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023124 | | 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.023002 | | 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.021339 | | 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.021279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198959 Printed all double excitations greater than 0.020381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3686 % Double Excitation Contribution (+/-): 0.7906 % / 1.8408 % ||T1||/||T2|| : 6.0829 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 | 15 | | -0.968699 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.037089 | | 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.038771 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.033933 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.043798 | | 5 5 3 1 | 14 13 1 2 | 41 27 | (-) 7301 | -0.032990 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.040119 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.050360 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.049405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032443 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7792802717 21.2052948817 2 0.7851696451 21.3655528829 3 1.1535336024 31.3892460547 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.569776176624288 @@ 4 2 -108.563886803265262 @@ 4 3 -108.195522845940886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5366 % Double Excitation Contribution : 7.4634 % ||T1||/||T2|| : 3.5212 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 | 17 | | 0.678046 | | 3 2 | 1 1 | 10 | | 0.678000 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.094640 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.055635 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.080417 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.065960 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.094645 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.080423 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.065964 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.055640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.192392 Printed all double excitations greater than 0.054639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3153 % Double Excitation Contribution : 6.6847 % ||T1||/||T2|| : 3.7363 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 | 17 | | -0.680982 | | 3 2 | 1 1 | 10 | | 0.680993 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.081568 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.056226 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.081568 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.059845 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.081566 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.081566 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.059845 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.056227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193200 Printed all double excitations greater than 0.051709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0731 % Double Excitation Contribution : 81.9269 % ||T1||/||T2|| : 0.4697 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 | 17 | | 0.106952 | | 2 3 | 2 1 | 18 | | 0.279393 | | 3 2 | 1 1 | 10 | | 0.106938 | | 3 2 | 2 1 | 11 | | 0.279352 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.477937 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.422246 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.477987 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.422322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.085025 Printed all double excitations greater than 0.181027 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7707443830 20.9730215330 2 0.7851245952 21.3643270120 3 1.1558216709 31.4515075640 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.578312065384452 @@ 4 2 -108.563931853193282 @@ 4 3 -108.193234777507840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2658 % Double Excitation Contribution (+/-): 0.2663 % / 1.4679 % ||T1||/||T2|| : 7.5275 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 | 17 | | 0.698768 | | 3 2 | 1 1 | 10 | | 0.698768 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.040257 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.033190 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.030259 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.040257 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.033189 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.030260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9276 % Double Excitation Contribution (+/-): 0.2776 % / 1.7948 % ||T1||/||T2|| : 6.8740 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 | 17 | | -0.697607 | | 3 2 | 1 1 | 10 | | 0.697612 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.049172 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.034419 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.034135 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.049171 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.034419 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.034136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.5545 % Double Excitation Contribution (+/-): 0.1583 % / 51.2872 % ||T1||/||T2|| : 0.9715 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 | 17 | | 0.144125 | | 2 3 | 2 1 | 18 | | 0.455675 | | 3 2 | 1 1 | 10 | | 0.143929 | | 3 2 | 2 1 | 11 | | 0.455135 | | 4 1 | 1 3 | 7 | | 0.157104 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.383987 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.326859 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.384486 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.327244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.139362 Printed all double excitations greater than 0.143451 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2977584541 8.1024196953 2 0.4548421094 12.3768833931 3 0.6218965152 16.9226650151 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.051297994304221 @@ 5 2 -108.894214338990821 @@ 5 3 -108.727159933126629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4621 % Double Excitation Contribution : 2.5379 % ||T1||/||T2|| : 6.1970 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 | 43 | | -0.692249 | | 7 3 | 1 1 | 51 | | 0.692249 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.035296 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.035296 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.037337 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.037337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9634 % Double Excitation Contribution : 3.0366 % ||T1||/||T2|| : 5.6508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.327318 | | 5 1 | 2 3 | 30 | | 0.295792 | | 6 2 | 1 1 | 43 | | 0.607473 | | 7 3 | 1 1 | 51 | | 0.607473 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.037664 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.037664 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.036747 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.036747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1523 % Double Excitation Contribution : 5.8477 % ||T1||/||T2|| : 4.0126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.917021 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.054767 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.073337 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.101506 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.101506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.194064 Printed all double excitations greater than 0.048364 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1898090689 5.1649675001 2 0.2331526399 6.3444060640 3 0.5489856150 14.9386584963 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.159247379479339 @@ 5 2 -109.115903808463230 @@ 5 3 -108.800070833337813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4395 % Double Excitation Contribution (+/-): 0.1888 % / 0.3718 % ||T1||/||T2|| : 13.3190 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 | 43 | | 0.692473 | | 7 3 | 1 1 | 51 | | 0.692473 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004100 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006655 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006215 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003638 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006655 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006215 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003638 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004100 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003164 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003164 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011638 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.006446 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004164 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004376 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013713 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006413 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004204 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003604 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003937 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004495 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003604 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003937 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004495 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003541 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009047 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.011638 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009526 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004715 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003391 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011679 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006446 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004760 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004164 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013713 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.006413 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004204 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004376 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004218 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003388 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004218 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003388 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009491 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003615 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009491 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003615 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004453 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003844 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003281 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003121 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005294 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004453 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004421 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005082 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.007121 | | 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003231 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007990 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003700 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004349 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009618 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008072 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003581 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009618 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009491 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003615 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009491 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003615 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003844 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003281 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003121 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005294 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004453 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004453 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009618 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.004421 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005082 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.007121 | | 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | 0.003231 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008072 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009618 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007990 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003700 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004349 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003581 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009047 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011679 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004760 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009526 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004715 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003541 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.002995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4063 % Double Excitation Contribution (+/-): 0.1446 % / 0.4491 % ||T1||/||T2|| : 12.9397 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 | 43 | | 0.695294 | | 7 3 | 1 1 | 51 | | -0.695294 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003755 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003155 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006623 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006484 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003635 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003155 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006623 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.006484 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003635 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003755 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003250 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003250 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010019 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013707 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005067 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003099 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011371 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003129 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005359 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004238 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.014035 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006614 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004225 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003449 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004102 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004709 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003109 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003975 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004072 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003099 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003449 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004102 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004709 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003975 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.011091 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010019 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011371 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003184 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003129 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005359 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004072 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007656 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013707 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004427 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.005067 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014035 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | 0.006614 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004225 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003109 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004238 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003887 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003327 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003887 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003327 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003105 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009446 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003627 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003443 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004010 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003397 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003151 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005274 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004083 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004621 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005093 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.007359 | | 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003201 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003865 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003960 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004232 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008920 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003819 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004798 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.003097 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009296 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003943 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003537 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003443 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003105 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009446 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003627 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004010 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003397 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003151 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005274 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.004083 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003943 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004621 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004232 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.005093 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.007359 | | 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | -0.003201 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003960 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003865 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009296 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008920 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003819 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004798 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.003097 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003537 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004953 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.004755 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.003667 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004806 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.004892 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004953 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.004755 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.011091 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007656 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004427 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003184 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.003667 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004806 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.004892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.003082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3324 % Double Excitation Contribution (+/-): 0.5574 % / 1.1102 % ||T1||/||T2|| : 7.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.913742 | | 5 1 | 2 3 | 30 | | -0.330225 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.047065 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.047065 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036545 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025827 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2632209299 7.1626058557 2 0.6286088526 17.1053170052 3 0.8104381497 22.0531438697 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.085835518463483 @@ 6 2 -108.720447595792066 @@ 6 3 -108.538618298675161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5165 % Double Excitation Contribution : 5.4835 % ||T1||/||T2|| : 4.1517 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 | 17 | | 0.961906 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.067579 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.124042 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.102047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194439 Printed all double excitations greater than 0.046834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1206 % Double Excitation Contribution : 2.8794 % ||T1||/||T2|| : 5.8077 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 | 25 | | 0.924478 | | 5 2 | 2 1 | 26 | | -0.280075 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.035482 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.040948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8634 % Double Excitation Contribution : 5.1366 % ||T1||/||T2|| : 4.2974 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 | 25 | | 0.286584 | | 5 2 | 2 1 | 26 | | 0.911682 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.091006 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | 0.052064 | | 1 1 5 2 | 10 11 1 1 | 68 32 | 2672 | -0.078428 | | 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | 0.056134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194796 Printed all double excitations greater than 0.045328 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2237192745 6.0877111348 2 0.5844545775 15.9038180613 3 0.7895479553 21.4846927628 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.125337173822160 @@ 6 2 -108.764601870881236 @@ 6 3 -108.559508493106890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5457 % Double Excitation Contribution (+/-): 0.4494 % / 1.0049 % ||T1||/||T2|| : 8.2318 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 | 17 | | 0.980929 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025796 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.038635 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.049957 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.038528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2728 % Double Excitation Contribution (+/-): 0.1810 % / 0.5462 % ||T1||/||T2|| : 11.6840 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 | 25 | | 0.888992 | | 5 2 | 2 1 | 26 | | -0.359142 | | 5 2 | 3 1 | 27 | | 0.218928 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.006667 | | 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008268 | | 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | -0.003640 | | 5 2 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.003709 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008268 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005039 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.012252 | | 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003888 | | 5 2 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.003914 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.010314 | | 5 2 1 1 | 11 7 3 3 | 39 21 | (-) 1719 | 0.003837 | | 7 2 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | -0.006576 | | 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.004931 | | 1 2 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.004268 | | 1 2 5 1 | 8 2 2 2 | 79 9 | (-) 751 | 0.003419 | | 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003729 | | 1 2 5 1 | 1 4 2 3 | 72 18 | (-) 1500 | -0.003416 | | 1 2 5 1 | 8 4 2 3 | 79 18 | (-) 1507 | 0.005541 | | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.006076 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.015695 | | 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.004705 | | 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.004176 | | 5 1 1 2 | 13 7 2 1 | 27 28 | (+) 2295 | -0.003517 | | 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.003616 | | 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.006452 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.008049 | | 5 1 1 2 | 11 12 3 1 | 39 33 | (+) 2727 | 0.003776 | | 5 1 1 2 | 13 12 3 1 | 41 33 | (-) 2729 | -0.004165 | | 6 1 2 2 | 4 7 1 1 | 46 28 | (-) 2314 | 0.003800 | | 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.004126 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.006146 | | 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.005417 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.010194 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.006872 | | 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | 0.007508 | | 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | 0.009666 | | 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.006625 | | 1 1 5 2 | 13 6 1 1 | 71 27 | (-) 2255 | -0.004441 | | 1 1 5 2 | 6 6 2 1 | 77 27 | (-) 2261 | -0.003687 | | 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.003826 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.006960 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.007840 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | 0.006784 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | 0.009204 | | 1 1 5 2 | 12 11 1 1 | 70 32 | (+) 2674 | -0.004544 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | 0.003911 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | 0.009404 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | 0.011140 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.006826 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.006251 | | 1 1 5 2 | 4 11 2 1 | 75 32 | (+) 2679 | -0.004148 | | 1 1 5 2 | 4 11 2 1 | 75 32 | (-) 2679 | -0.005769 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.008254 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.014053 | | 6 1 1 1 | 5 11 1 3 | 5 37 | (-) 6437 | 0.005549 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.008986 | | 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | 0.003535 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (+) 6504 | -0.005017 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | 0.004079 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (+) 6505 | 0.009063 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.006911 | | 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | 0.008214 | | 6 1 1 1 | 8 12 3 3 | 24 38 | (+) 6511 | -0.003673 | | 6 1 1 1 | 3 13 1 3 | 3 39 | (-) 6545 | 0.006809 | | 6 1 1 1 | 7 13 1 3 | 7 39 | (+) 6549 | -0.003480 | | 5 1 2 1 | 4 13 1 1 | 28 13 | (-) 5140 | -0.004487 | | 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.003825 | | 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004027 | | 5 1 2 1 | 9 10 1 3 | 33 36 | (+) 6410 | -0.004802 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.003856 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.004965 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003730 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.006871 | | 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.004044 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.008087 | | 5 1 2 1 | 12 11 1 3 | 36 37 | (-) 6468 | 0.004897 | | 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | -0.003800 | | 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.004903 | | 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.008233 | | 5 1 2 1 | 6 13 1 3 | 30 39 | (-) 6572 | -0.003464 | | 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.003446 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011401 | | 2 1 5 1 | 4 12 1 2 | 45 25 | (-) 5817 | -0.004893 | | 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | 0.005599 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.012144 | | 2 1 5 1 | 2 10 2 3 | 50 36 | (-) 6427 | -0.005616 | | 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.003538 | | 2 1 5 1 | 2 13 1 3 | 43 39 | (+) 6585 | 0.003420 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (+) 6586 | -0.008032 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.008442 | | 2 1 5 1 | 6 13 1 3 | 47 39 | (+) 6589 | -0.005738 | | 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.006596 | | 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.008992 | | 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | 0.003808 | | 6 2 1 2 | 8 5 3 1 | 24 44 | (-) 6841 | -0.003836 | | 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.009106 | | 5 2 2 2 | 7 1 1 1 | 31 40 | (-) 6628 | -0.003709 | | 5 2 2 2 | 9 1 1 1 | 33 40 | (+) 6630 | 0.003712 | | 5 2 2 2 | 7 5 1 1 | 31 44 | (-) 6848 | -0.004376 | | 8 2 3 2 | 3 3 1 1 | 41 42 | (-) 6748 | -0.003545 | | 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.004824 | | 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.004824 | | 6 5 1 5 | 6 7 3 2 | 22 74 | (-) 8489 | 0.004653 | | 7 4 1 1 | 6 2 3 2 | 22 5 | (-) 9149 | -0.004091 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.004965 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003730 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.010546 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.004071 | | 7 3 1 2 | 8 6 3 1 | 24 15 | (+) 9701 | 0.003586 | | 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.007202 | | 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.006082 | | 7 2 1 3 | 3 2 1 1 | 3 18 | (+) 9845 | -0.003923 | | 8 3 1 1 | 3 3 1 3 | 3 17 | (-) 11001 | -0.003982 | | 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.006100 | | 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.006504 | | 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.003958 | | 6 3 3 1 | 3 2 1 3 | 20 16 | (-) 10987 | 0.003833 | | 6 3 3 1 | 2 4 1 3 | 19 18 | (+) 11048 | -0.003452 | | 6 3 3 1 | 2 4 1 3 | 19 18 | (-) 11048 | 0.003805 | | 6 3 3 1 | 8 4 1 3 | 25 18 | (-) 11054 | 0.003623 | | 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.009131 | | 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.003759 | | 4 3 5 1 | 2 2 1 3 | 27 16 | (+) 10994 | 0.003542 | | 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005179 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.012190 | | 4 3 5 1 | 3 3 1 3 | 28 17 | (+) 11026 | 0.004324 | | 4 3 5 1 | 3 3 1 3 | 28 17 | (-) 11026 | 0.004734 | | 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004361 | | 4 3 5 1 | 2 4 2 3 | 30 18 | (-) 11059 | 0.004480 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.004545 | | 7 1 2 3 | 6 8 1 1 | 15 32 | (+) 11478 | 0.003776 | | 6 1 3 3 | 7 6 1 1 | 24 30 | (+) 11425 | -0.004544 | | 6 1 3 3 | 7 6 1 1 | 24 30 | (-) 11425 | 0.004245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.003411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2449 % Double Excitation Contribution (+/-): 0.4891 % / 1.2660 % ||T1||/||T2|| : 7.4818 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 | 25 | | 0.391181 | | 5 2 | 2 1 | 26 | | 0.804212 | | 6 1 | 1 2 | 9 | | 0.323178 | | 6 1 | 2 3 | 18 | | 0.227119 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.029839 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.031709 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.031402 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.036851 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | 0.028176 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | 0.027786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026496 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2632209299 7.1626058557 2 0.6286088526 17.1053170052 3 0.8104381497 22.0531438697 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.085835518463483 @@ 7 2 -108.720447595792066 @@ 7 3 -108.538618298675161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5165 % Double Excitation Contribution : 5.4835 % ||T1||/||T2|| : 4.1517 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 | 17 | | 0.961906 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.067579 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.102047 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.124042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194439 Printed all double excitations greater than 0.046834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1206 % Double Excitation Contribution : 2.8794 % ||T1||/||T2|| : 5.8077 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 | 28 | | 0.924478 | | 5 3 | 2 1 | 29 | | -0.280075 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.035482 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.040948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8634 % Double Excitation Contribution : 5.1366 % ||T1||/||T2|| : 4.2974 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 | 28 | | 0.286584 | | 5 3 | 2 1 | 29 | | 0.911682 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 9 3 1 1 | 67 27 | 2251 | -0.078428 | | 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | 0.056134 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.091006 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | 0.052064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194796 Printed all double excitations greater than 0.045328 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2237192745 6.0877111348 2 0.5844545775 15.9038180613 3 0.7895479553 21.4846927628 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.125337173822160 @@ 7 2 -108.764601870881236 @@ 7 3 -108.559508493106890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5457 % Double Excitation Contribution (+/-): 0.4494 % / 1.0049 % ||T1||/||T2|| : 8.2318 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 | 17 | | 0.980929 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025796 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.038528 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.049957 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.038635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2728 % Double Excitation Contribution (+/-): 0.1810 % / 0.5462 % ||T1||/||T2|| : 11.6840 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 | 28 | | 0.888992 | | 5 3 | 2 1 | 29 | | -0.359142 | | 5 3 | 3 1 | 30 | | 0.218928 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.006667 | | 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008268 | | 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008268 | | 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | -0.003640 | | 5 3 1 1 | 4 3 2 2 | 18 10 | (-) 774 | 0.003709 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005039 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.012252 | | 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003888 | | 5 3 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.003914 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.010314 | | 5 3 1 1 | 14 7 3 3 | 42 21 | (-) 1722 | 0.003837 | | 7 3 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | -0.006576 | | 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.004931 | | 1 3 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.004268 | | 1 3 5 1 | 8 2 2 2 | 79 9 | (-) 751 | 0.003419 | | 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003729 | | 1 3 5 1 | 1 4 2 3 | 72 18 | (-) 1500 | -0.003416 | | 1 3 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.005541 | | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.006076 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.008049 | | 5 1 1 3 | 12 4 3 1 | 40 28 | (-) 2308 | -0.004165 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.015695 | | 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.004705 | | 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.004176 | | 5 1 1 3 | 3 9 3 1 | 31 33 | (+) 2719 | -0.003517 | | 5 1 1 3 | 9 9 3 1 | 37 33 | (+) 2725 | -0.003776 | | 5 1 1 3 | 9 9 3 1 | 37 33 | (-) 2725 | 0.003800 | | 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.003616 | | 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.006452 | | 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.004126 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.007840 | | 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | 0.009204 | | 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | 0.003911 | | 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | 0.011140 | | 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.006251 | | 1 1 5 3 | 3 3 2 1 | 74 27 | (-) 2258 | -0.005769 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.006146 | | 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.005417 | | 1 1 5 3 | 10 8 1 1 | 68 32 | (+) 2672 | 0.004544 | | 1 1 5 3 | 10 8 1 1 | 68 32 | (-) 2672 | -0.003687 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.006872 | | 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | 0.007508 | | 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | 0.009666 | | 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.006625 | | 1 1 5 3 | 7 8 2 1 | 78 32 | (-) 2682 | -0.004441 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.010194 | | 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.003826 | | 5 4 2 1 | 5 2 1 2 | 29 5 | (-) 4701 | -0.004091 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.004965 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003730 | | 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.004071 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.008254 | | 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004027 | | 5 1 3 1 | 8 13 1 1 | 35 13 | (-) 6742 | -0.004487 | | 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.003825 | | 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.003446 | | 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.004824 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011401 | | 3 1 5 1 | 4 12 1 2 | 45 25 | (-) 7412 | -0.004893 | | 7 2 1 2 | 1 2 1 1 | 1 41 | (+) 8248 | -0.004802 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.003856 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.004965 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003730 | | 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | 0.005599 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.012144 | | 7 2 1 2 | 2 2 3 1 | 18 41 | (-) 8265 | -0.005616 | | 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.003538 | | 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.004044 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.008087 | | 7 2 1 2 | 4 3 1 1 | 4 42 | (-) 8306 | 0.004897 | | 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | -0.003800 | | 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.004903 | | 7 2 1 2 | 3 5 2 1 | 11 44 | (+) 8423 | 0.003420 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (+) 8424 | -0.008032 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.008442 | | 7 2 1 2 | 7 5 2 1 | 15 44 | (+) 8427 | -0.005738 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.007202 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.008992 | | 7 2 1 2 | 1 6 1 1 | 1 45 | (+) 8468 | 0.003712 | | 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.004824 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.010546 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.008986 | | 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | 0.003535 | | 8 2 2 2 | 2 4 1 1 | 26 43 | (-) 8383 | 0.006809 | | 5 2 3 2 | 1 2 1 1 | 28 41 | (+) 8275 | -0.003586 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.014053 | | 5 2 3 2 | 8 2 1 1 | 35 41 | (-) 8282 | 0.005549 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (+) 8342 | -0.005017 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | 0.004079 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (+) 8343 | 0.009063 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.006911 | | 5 2 3 2 | 3 4 1 1 | 30 43 | (+) 8387 | -0.003480 | | 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.006596 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.006871 | | 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | 0.008214 | | 3 2 5 2 | 6 3 1 1 | 47 42 | (+) 8349 | -0.003673 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.006082 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.008233 | | 3 2 5 2 | 5 4 2 1 | 53 43 | (-) 8410 | -0.003464 | | 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.009106 | | 3 2 5 2 | 6 5 2 1 | 54 44 | (-) 8466 | -0.003709 | | 7 3 1 3 | 1 1 2 1 | 9 47 | (-) 8586 | -0.003545 | | 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | 0.003808 | | 3 3 5 3 | 6 2 1 1 | 47 48 | (+) 8679 | 0.003923 | | 3 3 5 3 | 6 2 1 1 | 47 48 | (-) 8679 | -0.004376 | | 3 3 5 3 | 6 2 2 1 | 54 48 | (-) 8686 | -0.003836 | | 7 5 1 5 | 6 7 3 2 | 22 74 | (-) 10084 | 0.004653 | | 7 2 2 1 | 7 3 1 3 | 16 17 | (-) 11014 | 0.004245 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.004545 | | 8 1 1 2 | 3 10 2 1 | 6 31 | (-) 11438 | -0.003982 | | 8 1 1 2 | 3 11 3 1 | 9 32 | (+) 11472 | -0.003452 | | 8 1 1 2 | 3 11 3 1 | 9 32 | (-) 11472 | 0.003805 | | 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.009131 | | 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.003759 | | 7 1 2 2 | 1 9 1 1 | 10 30 | (-) 11411 | 0.003833 | | 7 1 2 2 | 8 9 1 1 | 17 30 | (+) 11418 | 0.003542 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.012190 | | 7 1 2 2 | 8 11 1 1 | 17 32 | (+) 11480 | 0.003776 | | 7 1 2 2 | 8 11 1 1 | 17 32 | (-) 11480 | -0.004480 | | 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005179 | | 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.006960 | | 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | -0.006784 | | 6 1 3 2 | 1 10 1 1 | 18 31 | (+) 11450 | 0.004324 | | 6 1 3 2 | 1 10 1 1 | 18 31 | (-) 11450 | 0.004734 | | 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004361 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (+) 11427 | -0.004544 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.006100 | | 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | -0.009404 | | 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.006826 | | 4 1 5 2 | 3 9 2 1 | 31 30 | (+) 11432 | 0.004148 | | 4 1 5 2 | 3 11 1 1 | 28 32 | (-) 11491 | 0.003623 | | 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.003958 | | 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.006504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.003411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2449 % Double Excitation Contribution (+/-): 0.4891 % / 1.2660 % ||T1||/||T2|| : 7.4818 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 | 28 | | 0.391181 | | 5 3 | 2 1 | 29 | | 0.804212 | | 7 1 | 1 2 | 9 | | 0.323178 | | 7 1 | 2 3 | 18 | | 0.227119 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.029839 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.036851 | | 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | 0.027786 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.031709 | | 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.031402 | | 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | -0.028176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198237 Printed all double excitations greater than 0.026496 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2727647410 7.4223061671 2 0.2977585680 8.1024227966 3 0.9112601227 24.7966493134 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.076291707337077 @@ 8 2 -109.051297880332356 @@ 8 3 -108.437796325690030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8897 % Double Excitation Contribution : 2.1103 % ||T1||/||T2|| : 6.8107 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 | 18 | | -0.692341 | | 7 2 | 1 1 | 10 | | 0.692347 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007525 | | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.006515 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007526 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.006515 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.013234 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.013188 | | 5 3 1 2 | 13 2 1 1 | 13 11 | 853 | -0.007213 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.013234 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.013187 | | 5 3 1 2 | 6 2 2 1 | 20 11 | 860 | 0.007212 | | 5 3 1 2 | 14 3 1 1 | 14 12 | 938 | -0.005895 | | 5 3 1 2 | 7 3 2 1 | 21 12 | 945 | 0.005895 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012091 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.006930 | | 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | 0.006569 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.009629 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.025781 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.020371 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.009064 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.007364 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.006477 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.006477 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.022430 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.024533 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.010017 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.007364 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.009926 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012767 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.006244 | | 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | -0.006400 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.009628 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.022431 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.024534 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.010018 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.007363 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.025781 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.020371 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.009063 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.007363 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.009927 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012091 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.006931 | | 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | -0.006570 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012767 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.006243 | | 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | 0.006400 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.007870 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006781 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.007870 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006781 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019979 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007418 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019979 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007418 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008407 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006416 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006112 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010916 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009058 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009057 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008469 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008469 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006104 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008036 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008036 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.019925 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006104 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007279 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019924 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019979 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007418 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019979 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007417 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009057 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008407 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006416 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006112 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010916 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009058 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006104 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008036 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006104 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008468 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008468 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008036 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.019924 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019924 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007279 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.009628 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006858 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.007364 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009770 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.013651 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008855 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006205 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.009926 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014327 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011021 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.007364 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007138 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006858 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.009628 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.007363 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011020 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.007363 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008856 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014327 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.013652 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006205 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.009926 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007138 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.005811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4622 % Double Excitation Contribution : 2.5378 % ||T1||/||T2|| : 6.1971 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 | 18 | | 0.692251 | | 7 2 | 1 1 | 10 | | 0.692248 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.037335 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.037335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1182 % Double Excitation Contribution : 5.8818 % ||T1||/||T2|| : 4.0002 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 | 19 | | 0.679520 | | 7 2 | 2 1 | 11 | | 0.679464 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.067370 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.079776 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.079768 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.067377 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.054210 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.054216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048505 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2331522400 6.3443951824 2 0.2704073114 7.3581572424 3 0.9039294714 24.5971721448 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.115904208356454 @@ 8 2 -109.078649137014594 @@ 8 3 -108.445126976973441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4063 % Double Excitation Contribution (+/-): 0.1446 % / 0.4491 % ||T1||/||T2|| : 12.9397 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 | 18 | | 0.695294 | | 7 2 | 1 1 | 10 | | 0.695295 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003754 | | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003250 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003755 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003249 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006623 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.006484 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003635 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006623 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.006484 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003635 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006220 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003299 | | 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003280 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.010945 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.009350 | | 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.004454 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003155 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003155 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013110 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.010971 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004839 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004606 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011090 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013109 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.007655 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.010971 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004428 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004839 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.010945 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.009350 | | 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004453 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006220 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003184 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003299 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003281 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004606 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003887 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003327 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003887 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003327 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009446 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003628 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003105 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003443 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004010 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003397 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003151 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005274 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004084 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004621 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004231 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008919 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.005093 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.007359 | | 6 1 1 3 | 6 1 3 1 | 22 25 | (+) 3778 | 0.003201 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003943 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003960 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003819 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004798 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.003097 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004806 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003865 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003537 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009296 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003105 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003443 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009446 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003628 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004084 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004010 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003397 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003151 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005274 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004621 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.005093 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.007359 | | 7 1 1 2 | 8 7 2 1 | 16 28 | (+) 6852 | 0.003201 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003959 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004231 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003866 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003943 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004806 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009296 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008919 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003819 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004798 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.003097 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003537 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004953 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004755 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003337 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.003668 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004102 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004708 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004977 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004237 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003902 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003099 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004892 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006937 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003755 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003449 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011091 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.007655 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003337 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004428 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004953 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004755 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.003668 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003903 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003755 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004237 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006936 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003184 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004977 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003099 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004892 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003449 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004102 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.003082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2165 % Double Excitation Contribution (+/-): 0.1762 % / 0.6073 % ||T1||/||T2|| : 11.2534 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 | 18 | | 0.696935 | | 7 2 | 1 1 | 10 | | -0.696912 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.018586 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.018586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4654 % Double Excitation Contribution (+/-): 0.2986 % / 1.2360 % ||T1||/||T2|| : 8.0102 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 | 19 | | 0.691818 | | 7 2 | 2 1 | 11 | | 0.691759 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.028669 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.034817 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.034815 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.028670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024776 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.3490564483678327 Iter. 1: Coupled cluster CCSD energy : -109.2648369784116795 Iter. 2: Coupled cluster CCSD energy : -109.2928078002376253 Iter. 3: Coupled cluster CCSD energy : -109.2968451672161905 Iter. 4: Coupled cluster CCSD energy : -109.2994047603167473 Iter. 5: Coupled cluster CCSD energy : -109.2999034797308298 Iter. 6: Coupled cluster CCSD energy : -109.2999947213223777 Iter. 7: Coupled cluster CCSD energy : -109.3000204546839740 Iter. 8: Coupled cluster CCSD energy : -109.3000249171446825 Iter. 9: Coupled cluster CCSD energy : -109.3000246216414979 Iter. 10: Coupled cluster CCSD energy : -109.3000248259930061 Iter. 11: Coupled cluster CCSD energy : -109.3000247298980270 Iter. 12: Coupled cluster CCSD energy : -109.3000247991187024 Iter. 13: Coupled cluster CCSD energy : -109.3000247755475272 Iter. 14: Coupled cluster CCSD energy : -109.3000247916924224 Iter. 15: Coupled cluster CCSD energy : -109.3000247907829277 CCSD energy converged to within 0.10D-07 is -109.300024790783 Final 2-norm of the CC vector function: 1.95737569D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8507009201 Total RSTAR energy: -109.3490564484 Total CCSD energy: -109.3000247908 +--------------------------------------------+ ! 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: 13845 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 0.4812973483 13.0967670634 2 0.6223956183 16.9362463013 3 0.6267595598 17.0549951883 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.818727442497035 @@ 1 2 -108.677629172441982 @@ 1 3 -108.673265231009850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4043 % Double Excitation Contribution : 98.5957 % ||T1||/||T2|| : 0.1193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.070502 | | 2 2 | 2 1 | 41 | | -0.026756 | | 3 3 | 1 1 | 47 | | 0.070502 | | 3 3 | 2 1 | 48 | | -0.026756 | | 5 5 | 1 2 | 68 | | -0.036802 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.379011 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.379011 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.764140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.023701 Printed all double excitations greater than 0.198591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3274 % Double Excitation Contribution : 85.6726 % ||T1||/||T2|| : 0.4089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.257274 | | 3 3 | 1 1 | 47 | | 0.257274 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.411337 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.411337 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.450544 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.450544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.075703 Printed all double excitations greater than 0.185119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1027 % Double Excitation Contribution : 89.8973 % ||T1||/||T2|| : 0.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.215660 | | 3 3 | 1 1 | 47 | | 0.215660 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.418728 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.418728 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.455896 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.455896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9270 Printed all single excitations greater than 0.063570 Printed all double excitations greater than 0.189628 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 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 0.6175821864 16.8052661541 2 0.6692023155 18.2099213225 3 0.7182509119 19.5446015224 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.682442604429824 @@ 1 2 -108.630822475238617 @@ 1 3 -108.581773878899824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3570 % Double Excitation Contribution (+/-): 0.3411 % / 1.3018 % ||T1||/||T2|| : 7.7372 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 | 27 | | 0.966782 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.027335 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.044417 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.044417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.8744 % Double Excitation Contribution (+/-): 41.8984 % / 4.2272 % ||T1||/||T2|| : 1.0807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.473268 | | 3 3 | 1 1 | 47 | | -0.473268 | | 5 5 | 1 2 | 68 | | -0.209139 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.624339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.146798 Printed all double excitations greater than 0.135832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1475 % Double Excitation Contribution (+/-): 1.9714 % / 2.8811 % ||T1||/||T2|| : 4.4281 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 | 28 | | 0.338533 | | 2 2 | 1 1 | 40 | | -0.239137 | | 3 3 | 1 1 | 47 | | -0.239137 | | 5 5 | 1 2 | 68 | | -0.790180 | | 5 5 | 2 2 | 69 | | 0.251334 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.047628 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.047628 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.117096 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.071858 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.071858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044057 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.4493939870 12.2286324408 2 0.6161828154 16.7671873321 3 0.6469399235 17.6041308180 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.850630803823606 @@ 2 2 -108.683841975431235 @@ 2 3 -108.653084867324793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7587 % Double Excitation Contribution : 30.2413 % ||T1||/||T2|| : 1.5188 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 | 46 | | 0.822254 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.405996 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.169289 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.232959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.167043 Printed all double excitations greater than 0.109984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0831 % Double Excitation Contribution : 75.9169 % ||T1||/||T2|| : 0.5632 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 | 46 | | 0.470312 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.465654 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.244877 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.633177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.098149 Printed all double excitations greater than 0.174261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8887 % Double Excitation Contribution : 19.1113 % ||T1||/||T2|| : 2.0573 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 | 22 | | 0.894792 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.167401 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.319779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.179876 Printed all double excitations greater than 0.087433 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.3836729062 10.4402708611 2 0.5277512530 14.3608421113 3 0.5902542595 16.0616354372 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.916351884600715 @@ 2 2 -108.772273537832220 @@ 2 3 -108.709770531269271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8615 % Double Excitation Contribution (+/-): 0.1813 % / 2.9572 % ||T1||/||T2|| : 5.5554 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 | 46 | | 0.969307 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.038667 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.048928 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.102589 | | 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.036756 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.065024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4652 % Double Excitation Contribution (+/-): 13.9976 % / 81.5372 % ||T1||/||T2|| : 0.2162 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 | 22 | | -0.072829 | | 2 1 | 1 3 | 15 | | 0.172388 | | 2 1 | 2 3 | 16 | | -0.051651 | | 6 5 | 1 2 | 46 | | 0.054527 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.592935 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.360237 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.634481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.042262 Printed all double excitations greater than 0.195484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4644 % Double Excitation Contribution (+/-): 38.4255 % / 53.1101 % ||T1||/||T2|| : 0.3041 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 | 22 | | -0.079688 | | 6 5 | 1 2 | 46 | | 0.269363 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.601105 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.543591 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.440280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.058187 Printed all double excitations greater than 0.191349 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 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 0.4493939870 12.2286324408 2 0.6161828154 16.7671873321 3 0.6469399235 17.6041308180 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.850630803823606 @@ 3 2 -108.683841975431235 @@ 3 3 -108.653084867324793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7587 % Double Excitation Contribution : 30.2413 % ||T1||/||T2|| : 1.5188 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 | 46 | | 0.822254 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.169289 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.405996 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.232959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.167043 Printed all double excitations greater than 0.109984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0831 % Double Excitation Contribution : 75.9169 % ||T1||/||T2|| : 0.5632 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 | 46 | | 0.470312 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.465654 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.633177 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.244877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.098149 Printed all double excitations greater than 0.174261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8887 % Double Excitation Contribution : 19.1113 % ||T1||/||T2|| : 2.0573 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 | 25 | | 0.894792 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.167401 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.319779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.179876 Printed all double excitations greater than 0.087433 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 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 0.3836729062 10.4402708611 2 0.5277512530 14.3608421113 3 0.5902542595 16.0616354372 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.916351884600715 @@ 3 2 -108.772273537832234 @@ 3 3 -108.709770531269271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8615 % Double Excitation Contribution (+/-): 0.1813 % / 2.9572 % ||T1||/||T2|| : 5.5554 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 | 46 | | 0.969307 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.102589 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.048928 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.038667 | | 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.036756 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.065024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196837 Printed all double excitations greater than 0.035432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4652 % Double Excitation Contribution (+/-): 13.9976 % / 81.5372 % ||T1||/||T2|| : 0.2162 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 | 25 | | -0.072829 | | 3 1 | 1 3 | 15 | | 0.172388 | | 3 1 | 2 3 | 16 | | -0.051651 | | 7 5 | 1 2 | 46 | | 0.054527 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.592935 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.360237 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.634481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.042262 Printed all double excitations greater than 0.195484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4644 % Double Excitation Contribution (+/-): 38.4255 % / 53.1101 % ||T1||/||T2|| : 0.3041 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 | 25 | | -0.079688 | | 7 5 | 1 2 | 46 | | 0.269363 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.543591 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.601105 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.440280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.058187 Printed all double excitations greater than 0.191349 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5435889856 14.7918087403 2 0.6223956548 16.9362472922 3 0.6267594930 17.0549933718 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.756435805152833 @@ 4 2 -108.677629136025345 @@ 4 3 -108.673265297764289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0207 % Double Excitation Contribution : 99.9793 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.010181 | | 3 2 | 5 1 | 14 | | -0.010181 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.488370 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.488370 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.488370 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.488371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.002880 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1105 % Double Excitation Contribution : 91.8895 % ||T1||/||T2|| : 0.2971 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 | 17 | | -0.193569 | | 3 2 | 1 1 | 10 | | -0.193569 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.648484 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.648484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.056958 Printed all double excitations greater than 0.191718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6057 % Double Excitation Contribution : 94.3943 % ||T1||/||T2|| : 0.2437 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 | 17 | | 0.160644 | | 3 2 | 1 1 | 10 | | 0.160644 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.651480 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.651480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.047353 Printed all double excitations greater than 0.194313 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4799834385 13.0610137597 2 0.5386484317 14.6573694300 3 0.6313357178 17.1795187823 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.820041352273208 @@ 4 2 -108.761376359050658 @@ 4 3 -108.668689072990858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4671 % Double Excitation Contribution (+/-): 0.0780 % / 99.4549 % ||T1||/||T2|| : 0.0685 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 | 17 | | -0.045293 | | 3 2 | 1 1 | 10 | | -0.045293 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.492438 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.476625 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.492438 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.476625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.013669 Printed all double excitations greater than 0.199532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0492 % Double Excitation Contribution (+/-): 0.1934 % / 97.7574 % ||T1||/||T2|| : 0.1446 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 | 17 | | 0.097085 | | 3 2 | 1 1 | 10 | | -0.097085 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.502940 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.458761 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.502940 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.458761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.028630 Printed all double excitations greater than 0.197940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1502 % Double Excitation Contribution (+/-): 1.2916 % / 91.5581 % ||T1||/||T2|| : 0.2775 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 | 17 | | 0.180814 | | 3 2 | 1 1 | 10 | | -0.180814 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.826098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8648 Printed all single excitations greater than 0.053480 Printed all double excitations greater than 0.192717 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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 0.2637057650 7.1757988889 2 0.4487788570 12.2118939042 3 0.6352766681 17.2867574959 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.036319025815331 @@ 5 2 -108.851245933744977 @@ 5 3 -108.664748122661877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9897 % Double Excitation Contribution : 4.0103 % ||T1||/||T2|| : 4.8924 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 | 43 | | -0.686209 | | 7 3 | 1 1 | 51 | | 0.686209 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.046850 | | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.047370 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.046850 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.047370 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.050414 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.051180 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.050414 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.051180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3129 % Double Excitation Contribution : 3.6871 % ||T1||/||T2|| : 5.1109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.344975 | | 5 1 | 2 3 | 30 | | 0.326664 | | 6 2 | 1 1 | 43 | | 0.589328 | | 7 3 | 1 1 | 51 | | 0.589328 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.050691 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.050691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.196278 Printed all double excitations greater than 0.038404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9249 % Double Excitation Contribution : 6.0751 % ||T1||/||T2|| : 3.9320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.895509 | | 6 2 | 1 1 | 43 | | 0.201642 | | 7 3 | 1 1 | 51 | | 0.201642 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.053801 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.054542 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.065046 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.079140 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.079140 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.051475 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.050104 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.051475 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.050104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.193830 Printed all double excitations greater than 0.049295 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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 0.1447615087 3.9391610324 2 0.1981335723 5.3914887596 3 0.5415127421 14.7353112798 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.155263282069782 @@ 5 2 -109.101891218524230 @@ 5 3 -108.758512048684310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4168 % Double Excitation Contribution (+/-): 0.1641 % / 0.4191 % ||T1||/||T2|| : 13.0562 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 | 43 | | 0.692011 | | 7 3 | 1 1 | 51 | | 0.692011 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004402 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006167 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006026 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003337 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006167 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006026 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003337 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004402 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003203 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003203 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.006218 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003595 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005025 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003150 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003425 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008718 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004276 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004191 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004886 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003595 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003150 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004276 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003425 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004191 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004886 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003252 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.007775 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.006218 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008876 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004120 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010732 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003991 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.008718 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005025 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004116 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003424 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004116 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003424 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003635 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011242 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003079 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003531 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003902 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011242 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003902 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006091 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003732 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004549 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003270 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003382 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004102 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003403 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003450 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006266 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003211 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004407 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006091 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003389 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004030 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003931 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006514 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003242 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003239 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012386 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004111 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003430 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005268 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004130 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011696 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003242 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007926 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003239 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003727 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004539 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011696 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011242 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003902 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003635 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011242 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003079 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003531 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003902 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003732 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004549 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003270 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003382 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004102 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003403 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003450 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006266 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006091 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003211 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004407 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006091 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003389 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003242 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011696 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.004030 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003931 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006514 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003242 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007926 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011696 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003239 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003239 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012386 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004111 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003430 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005268 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.004130 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003727 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004539 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007775 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010732 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003991 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008876 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004120 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3461 % Double Excitation Contribution (+/-): 0.0941 % / 0.5598 % ||T1||/||T2|| : 12.3256 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 | 43 | | 0.694738 | | 7 3 | 1 1 | 51 | | -0.694738 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004211 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006219 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006034 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003358 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006219 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.006034 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003358 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004211 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003513 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003513 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.013661 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.015340 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005598 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003978 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012335 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005079 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004820 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008083 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004195 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004145 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004967 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003842 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003600 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003978 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004195 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004145 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004967 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003842 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003683 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.013661 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012335 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005079 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003600 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003737 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.015340 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.005598 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008083 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004820 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003787 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003787 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003644 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011479 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003564 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003973 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003684 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003465 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004285 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003398 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003635 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004058 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003509 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003468 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006154 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003543 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004336 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005722 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003427 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004041 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003373 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006359 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003905 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003256 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004803 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004962 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012873 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004164 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003397 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005521 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004320 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011553 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003479 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004133 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003498 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004490 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003684 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003644 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011479 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003564 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003973 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003465 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004285 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003398 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003635 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004058 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003509 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003468 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006154 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003543 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004336 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005722 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003427 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003479 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004133 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004041 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004962 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003373 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006359 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004803 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003905 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011553 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003256 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.012873 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004164 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003397 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005521 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004320 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003498 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004490 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005116 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006312 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.006135 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004863 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004788 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006951 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005116 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006312 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.003683 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.006135 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.003737 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004863 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004788 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.003235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3191 % Double Excitation Contribution (+/-): 0.2568 % / 1.4241 % ||T1||/||T2|| : 7.6480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.886272 | | 5 1 | 2 3 | 30 | | -0.385798 | | 5 1 | 3 3 | 31 | | 0.201840 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.038801 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.038801 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.034402 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.034402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025930 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.2548586578 6.9350568569 2 0.5967880785 16.2394296968 3 0.7366377557 20.0449329943 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.045166132971374 @@ 6 2 -108.703236712252689 @@ 6 3 -108.563387035069326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2625 % Double Excitation Contribution : 5.7375 % ||T1||/||T2|| : 4.0533 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 | 17 | | 0.960187 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.057827 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.137525 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.083559 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.051797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194178 Printed all double excitations greater than 0.047906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8278 % Double Excitation Contribution : 5.1722 % ||T1||/||T2|| : 4.2818 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 | 25 | | 0.895550 | | 5 2 | 2 1 | 26 | | -0.309155 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.097229 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.050506 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194759 Printed all double excitations greater than 0.045485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1346 % Double Excitation Contribution : 50.8654 % ||T1||/||T2|| : 0.9828 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 | 25 | | 0.147394 | | 6 1 | 1 2 | 9 | | -0.650386 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.516869 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.180530 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.377667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.140192 Printed all double excitations greater than 0.142640 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.2097689436 5.7081033195 2 0.5522734036 15.0281237751 3 0.7208680298 19.6158169223 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.090255847188345 @@ 6 2 -108.747751387152945 @@ 6 3 -108.579156761027832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7142 % Double Excitation Contribution (+/-): 0.2258 % / 1.0599 % ||T1||/||T2|| : 8.7621 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 | 17 | | 0.980602 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024040 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031987 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.049379 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.025481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9066 % Double Excitation Contribution (+/-): 0.1477 % / 0.9457 % ||T1||/||T2|| : 9.5108 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 | 25 | | 0.872657 | | 5 2 | 2 1 | 26 | | -0.388028 | | 5 2 | 3 1 | 27 | | 0.230185 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.036852 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.031660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1167 % Double Excitation Contribution (+/-): 5.6403 % / 43.2430 % ||T1||/||T2|| : 1.0226 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 | 49 | | -0.148167 | | 6 1 | 1 2 | 9 | | 0.664096 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.348348 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.223861 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.499410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.142992 Printed all double excitations greater than 0.139833 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 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 0.2548586578 6.9350568569 2 0.5967880785 16.2394296968 3 0.7366377557 20.0449329943 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.045166132971374 @@ 7 2 -108.703236712252689 @@ 7 3 -108.563387035069326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2625 % Double Excitation Contribution : 5.7375 % ||T1||/||T2|| : 4.0533 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 | 17 | | 0.960187 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.057827 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.083559 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.137525 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194178 Printed all double excitations greater than 0.047906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8278 % Double Excitation Contribution : 5.1722 % ||T1||/||T2|| : 4.2818 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 | 28 | | 0.895550 | | 5 3 | 2 1 | 29 | | -0.309155 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.097229 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.050506 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.062038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.194759 Printed all double excitations greater than 0.045485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.1346 % Double Excitation Contribution : 50.8654 % ||T1||/||T2|| : 0.9828 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 | 28 | | 0.147394 | | 7 1 | 1 2 | 9 | | -0.650386 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.180530 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.516869 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.377667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.140192 Printed all double excitations greater than 0.142640 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 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 0.2097689436 5.7081033195 2 0.5522734036 15.0281237751 3 0.7208680298 19.6158169223 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.090255847188345 @@ 7 2 -108.747751387152945 @@ 7 3 -108.579156761027832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7142 % Double Excitation Contribution (+/-): 0.2258 % / 1.0599 % ||T1||/||T2|| : 8.7621 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 | 17 | | 0.980602 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024040 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.025481 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.049379 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9066 % Double Excitation Contribution (+/-): 0.1477 % / 0.9457 % ||T1||/||T2|| : 9.5108 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 | 28 | | 0.872657 | | 5 3 | 2 1 | 29 | | -0.388028 | | 5 3 | 3 1 | 30 | | 0.230185 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.036852 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.031660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1167 % Double Excitation Contribution (+/-): 5.6403 % / 43.2430 % ||T1||/||T2|| : 1.0226 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 | 49 | | -0.148167 | | 7 1 | 1 2 | 9 | | 0.664096 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.223861 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.348348 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.499410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.142992 Printed all double excitations greater than 0.139833 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 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 0.2434513427 6.6246480234 2 0.2637057808 7.1757993197 3 0.8743853838 23.7932366258 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.056573448053200 @@ 8 2 -109.036319009983870 @@ 8 3 -108.425639406994378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2313 % Double Excitation Contribution : 2.7687 % ||T1||/||T2|| : 5.9260 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 | 18 | | -0.689532 | | 7 2 | 1 1 | 10 | | 0.689532 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007756 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007756 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011518 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.011528 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011518 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.011528 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012795 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012552 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.028666 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.018300 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.007797 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009359 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.022924 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.024372 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.009360 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009359 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014055 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014757 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012552 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.022925 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.024372 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.009360 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009359 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.028666 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.018300 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.007797 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009359 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014055 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012795 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014757 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.007165 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.007165 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022575 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007753 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022575 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007753 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007218 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007939 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.006831 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008313 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006742 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007274 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.012101 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011788 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011788 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010040 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010040 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006694 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.009822 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.009822 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.023656 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006694 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007072 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009499 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023656 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022575 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007753 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022575 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007753 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011788 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007218 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007939 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.006831 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008313 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006742 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007274 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.012101 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011788 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006694 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.009822 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006694 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010040 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010040 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.009822 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.023656 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023656 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007072 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009499 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012552 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.015497 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.015207 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009359 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009845 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016421 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009708 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.009756 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.007495 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014055 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018383 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.021278 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009359 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008305 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.015497 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.015207 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012552 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009359 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.009756 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.021278 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009359 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009708 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018383 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016421 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.007495 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014055 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008305 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197212 Printed all double excitations greater than 0.006656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9897 % Double Excitation Contribution : 4.0103 % ||T1||/||T2|| : 4.8924 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 | 18 | | 0.686209 | | 7 2 | 1 1 | 10 | | 0.686209 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.050414 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.051180 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.050414 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.051180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195949 Printed all double excitations greater than 0.040051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1064 % Double Excitation Contribution : 14.8936 % ||T1||/||T2|| : 2.3905 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 | 19 | | 0.644765 | | 7 2 | 2 1 | 11 | | 0.644732 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.086579 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.112630 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.112625 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.086583 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.079488 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.079485 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.120524 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.104020 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.120528 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.104024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.184506 Printed all double excitations greater than 0.077184 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 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 0.1981333565 5.3914828891 2 0.2340615247 6.3691380785 3 0.7788697045 21.1941227791 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.101891434260637 @@ 8 2 -109.065963266042274 @@ 8 3 -108.521155086267655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3461 % Double Excitation Contribution (+/-): 0.0941 % / 0.5599 % ||T1||/||T2|| : 12.3255 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 | 18 | | 0.694737 | | 7 2 | 1 1 | 10 | | 0.694737 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004211 | | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003513 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004211 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003513 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006219 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.006034 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003358 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006219 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.006034 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003358 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006882 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.008299 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007682 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013449 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009631 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003965 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003977 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.003681 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013449 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003736 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009631 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003965 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.008299 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007682 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006882 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003977 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003788 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003788 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011480 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003973 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003644 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003684 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003564 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003466 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004283 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003398 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003635 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004059 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003509 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003468 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006154 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005721 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003544 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004336 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003427 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004042 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004963 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012871 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004164 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003373 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006360 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003479 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004133 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004804 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003399 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005520 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.004320 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004788 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003905 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003256 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003498 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004489 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011553 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003644 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003684 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003564 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011480 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003973 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005721 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003466 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004283 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003398 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003635 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004059 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003509 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003468 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006154 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003544 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004336 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003427 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004042 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003373 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006360 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004804 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003479 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004963 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003905 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004133 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004788 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011553 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003256 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012871 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004164 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003399 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005520 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.004320 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003498 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004489 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005116 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006313 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.006343 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006362 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004863 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004145 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004967 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005127 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004821 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003978 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006952 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008682 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007006 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004196 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.003681 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.006343 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003736 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006362 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005116 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006313 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004863 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007006 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004821 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008682 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005127 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003978 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006952 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004196 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004145 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.003235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9503 % Double Excitation Contribution (+/-): 0.1138 % / 0.9359 % ||T1||/||T2|| : 9.7091 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 | 18 | | 0.695383 | | 7 2 | 1 1 | 10 | | -0.695383 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.025176 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.025697 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.025176 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.025697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2850 % Double Excitation Contribution (+/-): 0.5801 % / 96.1349 % ||T1||/||T2|| : 0.1843 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 | 29 | | 0.086036 | | 8 1 | 1 3 | 7 | | -0.147408 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.676060 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.676059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.036249 Printed all double excitations greater than 0.196688 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 81 Number of t2 amplitudes : 13764 Total number of amplitudes in ccsd : 13845 Iter. 1: Coupled cluster RSTAR energy : -109.3000247907829277 Iter. 1: Coupled cluster CC3 energy : -109.3375099862826545 Iter. 2: Coupled cluster CC3 energy : -109.3306180899813711 Iter. 3: Coupled cluster CC3 energy : -109.3318945214053173 Iter. 4: Coupled cluster CC3 energy : -109.3321173889749076 Iter. 5: Coupled cluster CC3 energy : -109.3321889855569253 Iter. 6: Coupled cluster CC3 energy : -109.3322300442535067 Iter. 7: Coupled cluster CC3 energy : -109.3322432268245024 Iter. 8: Coupled cluster CC3 energy : -109.3322454644202253 Iter. 9: Coupled cluster CC3 energy : -109.3322459912940019 Iter. 10: Coupled cluster CC3 energy : -109.3322460126923090 Iter. 11: Coupled cluster CC3 energy : -109.3322461406447133 Iter. 12: Coupled cluster CC3 energy : -109.3322461444163451 CC3 energy converged to within 0.10D-07 is -109.332246144416 Final 2-norm of the CC vector function: 2.19582813D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8507009201 Total RSTAR energy: -109.3000247908 Total CC3 energy: -109.3322461444 +--------------------------------------------+ ! 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: 13845 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.626760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3939876173 10.7209484287 2 0.5222013339 14.2098211305 3 0.5405311592 14.7086010517 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.938258527100743 @@ 1 2 -108.810044810560257 @@ 1 3 -108.791714985169619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8720 % Double Excitation Contribution : 99.1280 % ||T1||/||T2|| : 0.0938 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 | 27 | | -0.025443 | | 2 2 | 1 1 | 40 | | 0.055575 | | 2 2 | 2 1 | 41 | | -0.022268 | | 3 3 | 1 1 | 47 | | 0.055575 | | 3 3 | 2 1 | 48 | | -0.022268 | | 5 5 | 1 2 | 68 | | -0.022476 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.371345 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.371345 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.772001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.018676 Printed all double excitations greater than 0.199126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3910 % Double Excitation Contribution : 99.6090 % ||T1||/||T2|| : 0.0627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 29 | | 0.034201 | | 2 2 | 1 1 | 40 | | -0.031745 | | 2 2 | 2 1 | 41 | | 0.014136 | | 3 3 | 1 1 | 47 | | 0.031745 | | 3 3 | 2 1 | 48 | | -0.014136 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.413716 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.413716 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.500930 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.500930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.012506 Printed all double excitations greater than 0.199609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6560 % Double Excitation Contribution : 97.3440 % ||T1||/||T2|| : 0.1652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.105199 | | 2 2 | 2 1 | 41 | | 0.038312 | | 3 3 | 1 1 | 47 | | 0.105199 | | 3 3 | 2 1 | 48 | | -0.038312 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.279634 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.279634 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.334259 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.334259 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.492608 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.492608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.032594 Printed all double excitations greater than 0.197326 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396581 10.791528 2 0.526059 14.314802 3 0.543194 14.781070 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396507 10.789498 2 0.525946 14.311724 3 0.543118 14.778983 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.789128485235153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8829 % Double Excitation Contribution : 99.1171 % ||T1||/||T2|| : 0.0944 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 | 27 | | -0.025181 | | 2 2 | 1 1 | 40 | | 0.055961 | | 2 2 | 2 1 | 41 | | -0.022394 | | 3 3 | 1 1 | 47 | | 0.055961 | | 3 3 | 2 1 | 48 | | -0.022394 | | 5 5 | 1 2 | 68 | | -0.022864 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.371486 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.371486 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.771718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.018793 Printed all double excitations greater than 0.199115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3909 % Double Excitation Contribution : 99.6091 % ||T1||/||T2|| : 0.0626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 29 | | 0.033407 | | 2 2 | 1 1 | 40 | | -0.032244 | | 2 2 | 2 1 | 41 | | 0.014044 | | 3 3 | 1 1 | 47 | | 0.032244 | | 3 3 | 2 1 | 48 | | -0.014044 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.400324 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.400324 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.512115 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.512115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.012504 Printed all double excitations greater than 0.199609 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9365 % Double Excitation Contribution : 97.0635 % ||T1||/||T2|| : 0.1739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.110958 | | 2 2 | 2 1 | 41 | | 0.039953 | | 3 3 | 1 1 | 47 | | 0.110958 | | 3 3 | 2 1 | 48 | | -0.039953 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.292316 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.292316 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.335892 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.335892 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.482354 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.482354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.034272 Printed all double excitations greater than 0.197042 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= 0.525946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397005 10.803053 2 0.526680 14.331700 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= 0.526680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396985 10.802498 2 0.526651 14.330898 Converged root to diff. 0.000029 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.805595302940787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8842 % Double Excitation Contribution : 99.1158 % ||T1||/||T2|| : 0.0944 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 | 27 | | -0.025159 | | 2 2 | 1 1 | 40 | | 0.056005 | | 2 2 | 2 1 | 41 | | -0.022421 | | 3 3 | 1 1 | 47 | | 0.056005 | | 3 3 | 2 1 | 48 | | -0.022421 | | 5 5 | 1 2 | 68 | | -0.022882 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.371501 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.371501 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.771679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.018806 Printed all double excitations greater than 0.199114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3893 % Double Excitation Contribution : 99.6107 % ||T1||/||T2|| : 0.0625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 29 | | 0.033267 | | 2 2 | 1 1 | 40 | | -0.032223 | | 2 2 | 2 1 | 41 | | 0.014004 | | 3 3 | 1 1 | 47 | | 0.032223 | | 3 3 | 2 1 | 48 | | -0.014004 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.397769 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.397769 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.514272 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.514272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.012478 Printed all double excitations greater than 0.199610 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400589 10.900594 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400496 10.898043 Converged root to diff. 0.000094 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.931750436194193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8995 % Double Excitation Contribution : 99.1005 % ||T1||/||T2|| : 0.0953 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 | 27 | | -0.024802 | | 2 2 | 1 1 | 40 | | 0.056537 | | 2 2 | 2 1 | 41 | | -0.022590 | | 3 3 | 1 1 | 47 | | 0.056537 | | 3 3 | 2 1 | 48 | | -0.022590 | | 5 5 | 1 2 | 68 | | -0.023429 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.371690 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.371690 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.771302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.018968 Printed all double excitations greater than 0.199098 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.718251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5671482056 15.4328877276 2 0.6075549653 16.5324115896 3 0.6982750720 19.0010312682 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.765097938780372 @@ 1 2 -108.724691179112156 @@ 1 3 -108.633971072425297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8714 % Double Excitation Contribution (+/-): 85.2611 % / 7.8675 % ||T1||/||T2|| : 0.2716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.156105 | | 2 2 | 2 1 | 41 | | 0.063858 | | 3 3 | 1 1 | 47 | | -0.156105 | | 3 3 | 2 1 | 48 | | 0.063858 | | 5 5 | 1 2 | 68 | | -0.077319 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.885515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.052427 Printed all double excitations greater than 0.193006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8172 % Double Excitation Contribution (+/-): 0.4154 % / 1.7675 % ||T1||/||T2|| : 6.6942 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 | 27 | | 0.964958 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.029734 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.029734 | | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.030918 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050938 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197805 Printed all double excitations greater than 0.029549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9984 % Double Excitation Contribution (+/-): 0.8387 % / 10.1629 % ||T1||/||T2|| : 2.8442 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 | 28 | | 0.291651 | | 2 2 | 1 1 | 40 | | -0.274368 | | 3 3 | 1 1 | 47 | | -0.274368 | | 5 5 | 1 2 | 68 | | -0.747093 | | 5 5 | 2 2 | 69 | | 0.245445 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.079700 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.079700 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.172086 | | 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.072674 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.172086 | | 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.072674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.188678 Printed all double excitations greater than 0.066337 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.698275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567975 15.455380 2 0.607671 16.535576 3 0.698529 19.007947 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.698529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.567965 15.455127 2 0.607671 16.535561 3 0.698529 19.007931 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.633717512374005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0178 % Double Excitation Contribution (+/-): 85.1287 % / 7.8535 % ||T1||/||T2|| : 0.2747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.158227 | | 2 2 | 2 1 | 41 | | 0.064055 | | 3 3 | 1 1 | 47 | | -0.158227 | | 3 3 | 2 1 | 48 | | 0.064055 | | 5 5 | 1 2 | 68 | | -0.077582 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.884828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.052982 Printed all double excitations greater than 0.192855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8220 % Double Excitation Contribution (+/-): 0.4146 % / 1.7634 % ||T1||/||T2|| : 6.7018 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 | 27 | | 0.965013 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.029702 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.029702 | | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.030891 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050875 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197810 Printed all double excitations greater than 0.029516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1327 % Double Excitation Contribution (+/-): 0.8395 % / 10.0278 % ||T1||/||T2|| : 2.8639 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 | 28 | | 0.291942 | | 2 2 | 1 1 | 40 | | -0.274719 | | 3 3 | 1 1 | 47 | | -0.274719 | | 5 5 | 1 2 | 68 | | -0.747586 | | 5 5 | 2 2 | 69 | | 0.245568 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.079376 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.079376 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.170644 | | 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.072165 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.170644 | | 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.072165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.188820 Printed all double excitations greater than 0.065931 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= 0.607671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571563 15.553009 2 0.608183 16.549495 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= 0.608183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571546 15.552556 2 0.608182 16.549466 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.724064446642259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6823 % Double Excitation Contribution (+/-): 84.5315 % / 7.7861 % ||T1||/||T2|| : 0.2885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.167558 | | 2 2 | 2 1 | 41 | | 0.064937 | | 3 3 | 1 1 | 47 | | -0.167558 | | 3 3 | 2 1 | 48 | | 0.064937 | | 5 5 | 1 2 | 68 | | -0.078774 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.881742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.055434 Printed all double excitations greater than 0.192164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8453 % Double Excitation Contribution (+/-): 0.4113 % / 1.7434 % ||T1||/||T2|| : 6.7387 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 | 27 | | 0.965255 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.029488 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.029488 | | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.030782 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050618 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197834 Printed all double excitations greater than 0.029358 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572926 15.590113 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.572926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.572883 15.588927 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.759363589504460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9431 % Double Excitation Contribution (+/-): 84.2958 % / 7.7610 % ||T1||/||T2|| : 0.2937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.171061 | | 2 2 | 2 1 | 41 | | 0.065254 | | 3 3 | 1 1 | 47 | | -0.171061 | | 3 3 | 2 1 | 48 | | 0.065254 | | 5 5 | 1 2 | 68 | | -0.079183 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.880513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.056367 Printed all double excitations greater than 0.191893 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.646940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4047580805 11.0140276410 2 0.5273994935 14.3512702501 3 0.5588216521 15.2063106812 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.927488063899077 @@ 2 2 -108.804846650902377 @@ 2 3 -108.773424492276789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.3594 % Double Excitation Contribution : 61.6406 % ||T1||/||T2|| : 0.7889 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 | 46 | | 0.606893 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.582953 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.219018 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.411302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.123870 Printed all double excitations greater than 0.157023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8292 % Double Excitation Contribution : 60.1708 % ||T1||/||T2|| : 0.8136 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 | 46 | | 0.621640 | +-----------------------------------------------------------------------------+ | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.489109 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.536948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.126221 Printed all double excitations greater than 0.155140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1374 % Double Excitation Contribution : 83.8626 % ||T1||/||T2|| : 0.4387 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 | 22 | | -0.093298 | | 6 5 | 1 2 | 46 | | 0.380206 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.451027 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.270418 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.710951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.080343 Printed all double excitations greater than 0.183153 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407081 11.077249 2 0.530097 14.424682 3 0.562056 15.294314 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406999 11.075012 2 0.530005 14.422159 3 0.561942 15.291219 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407003 11.075103 2 0.530007 14.422219 3 0.561946 15.291320 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.770300461830431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5210 % Double Excitation Contribution : 60.4790 % ||T1||/||T2|| : 0.8084 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 | 46 | | 0.616170 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.577683 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.217495 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.405554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.125731 Printed all double excitations greater than 0.155537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.0936 % Double Excitation Contribution : 59.9064 % ||T1||/||T2|| : 0.8181 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 | 46 | | 0.623836 | +-----------------------------------------------------------------------------+ | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.476244 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.543462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.126639 Printed all double excitations greater than 0.154799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3851 % Double Excitation Contribution : 84.6149 % ||T1||/||T2|| : 0.4264 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 | 22 | | -0.097807 | | 6 5 | 1 2 | 46 | | 0.369007 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.455434 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.264815 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.715757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.078448 Printed all double excitations greater than 0.183973 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= 0.530007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407797 11.096720 2 0.530945 14.447754 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= 0.530945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407771 11.096016 2 0.530926 14.447245 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.801319652876430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9247 % Double Excitation Contribution : 60.0753 % ||T1||/||T2|| : 0.8152 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 | 46 | | 0.619363 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.575813 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.216958 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.403580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.126372 Printed all double excitations greater than 0.155016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.1649 % Double Excitation Contribution : 59.8351 % ||T1||/||T2|| : 0.8193 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 | 46 | | 0.624435 | +-----------------------------------------------------------------------------+ | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.471734 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.545642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.126752 Printed all double excitations greater than 0.154706 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410620 11.173534 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410560 11.171907 Converged root to diff. 0.000060 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.921686095869120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4033 % Double Excitation Contribution : 58.5967 % ||T1||/||T2|| : 0.8406 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 | 46 | | 0.630919 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.568992 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.215062 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.396090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.128691 Printed all double excitations greater than 0.153097 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.590254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3733548800 10.1595030856 2 0.4217894373 11.4774744332 3 0.4748955947 12.9225664873 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.958891264443380 @@ 2 2 -108.910456707149962 @@ 2 3 -108.857350549706084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7314 % Double Excitation Contribution (+/-): 0.1605 % / 8.1081 % ||T1||/||T2|| : 3.3307 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 | 46 | | 0.943387 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.183023 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.171142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6188 % Double Excitation Contribution (+/-): 19.4283 % / 75.9528 % ||T1||/||T2|| : 0.2201 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 | 15 | | 0.116856 | | 6 5 | 1 2 | 46 | | 0.161477 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.601350 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.426738 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.564624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.042983 Printed all double excitations greater than 0.195327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8997 % Double Excitation Contribution (+/-): 29.8439 % / 39.2564 % ||T1||/||T2|| : 0.6687 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 | 46 | | 0.545155 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.531874 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.406461 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.439188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.111175 Printed all double excitations greater than 0.166253 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374478 10.190062 2 0.426372 11.602172 3 0.479690 13.053031 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374436 10.188911 2 0.426189 11.597182 3 0.479499 13.047824 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374436 10.188930 2 0.426196 11.597375 3 0.479506 13.048029 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.852739885693765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2348 % Double Excitation Contribution (+/-): 0.1618 % / 7.6035 % ||T1||/||T2|| : 3.4464 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 | 46 | | 0.945996 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.177561 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.162578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192078 Printed all double excitations greater than 0.055732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4135 % Double Excitation Contribution (+/-): 18.9352 % / 76.6513 % ||T1||/||T2|| : 0.2149 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 | 15 | | 0.119227 | | 6 5 | 1 2 | 46 | | 0.153112 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.601162 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.421145 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.572952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.042017 Printed all double excitations greater than 0.195537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7226 % Double Excitation Contribution (+/-): 30.7162 % / 40.5612 % ||T1||/||T2|| : 0.6348 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 | 46 | | 0.525490 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.539467 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.419663 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.442034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.107187 Printed all double excitations greater than 0.168852 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= 0.426196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374911 10.201857 2 0.428183 11.651456 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= 0.428183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374911 10.201853 2 0.428113 11.649548 Converged root to diff. 0.000070 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.904133111542748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4402 % Double Excitation Contribution (+/-): 0.1625 % / 7.3973 % ||T1||/||T2|| : 3.4968 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 | 46 | | 0.947058 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.175212 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.159035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.192292 Printed all double excitations greater than 0.054990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3412 % Double Excitation Contribution (+/-): 18.7261 % / 76.9327 % ||T1||/||T2|| : 0.2130 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 | 15 | | 0.120230 | | 6 5 | 1 2 | 46 | | 0.149863 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.601066 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.418747 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.576284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.041671 Printed all double excitations greater than 0.195611 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375348 10.213739 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375348 10.213741 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.956898042370426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6239 % Double Excitation Contribution (+/-): 0.1638 % / 7.2123 % ||T1||/||T2|| : 3.5436 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 | 46 | | 0.948009 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.173007 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.155901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.192483 Printed all double excitations greater than 0.054318 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.646940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4047580805 11.0140276410 2 0.5273994935 14.3512702501 3 0.5588216521 15.2063106812 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.927488063899091 @@ 3 2 -108.804846650902377 @@ 3 3 -108.773424492276789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.3594 % Double Excitation Contribution : 61.6406 % ||T1||/||T2|| : 0.7889 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 | 46 | | 0.606893 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.219018 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.582953 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.411302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.123870 Printed all double excitations greater than 0.157023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8292 % Double Excitation Contribution : 60.1708 % ||T1||/||T2|| : 0.8136 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 | 46 | | 0.621640 | +-----------------------------------------------------------------------------+ | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.536948 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.489109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.126221 Printed all double excitations greater than 0.155140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1374 % Double Excitation Contribution : 83.8626 % ||T1||/||T2|| : 0.4387 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 | 25 | | -0.093298 | | 7 5 | 1 2 | 46 | | 0.380206 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.270418 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.451027 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.710951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.080343 Printed all double excitations greater than 0.183153 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407081 11.077249 2 0.530097 14.424682 3 0.562056 15.294314 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406999 11.075012 2 0.530005 14.422159 3 0.561942 15.291219 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407003 11.075103 2 0.530007 14.422219 3 0.561946 15.291320 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.770300461830431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5210 % Double Excitation Contribution : 60.4790 % ||T1||/||T2|| : 0.8084 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 | 46 | | 0.616170 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.217495 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.577683 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.405554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.125731 Printed all double excitations greater than 0.155537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.0936 % Double Excitation Contribution : 59.9064 % ||T1||/||T2|| : 0.8181 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 | 46 | | 0.623836 | +-----------------------------------------------------------------------------+ | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.543462 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.476244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.126639 Printed all double excitations greater than 0.154799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3851 % Double Excitation Contribution : 84.6149 % ||T1||/||T2|| : 0.4264 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 | 25 | | -0.097807 | | 7 5 | 1 2 | 46 | | 0.369007 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.264815 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.455434 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.715757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.078448 Printed all double excitations greater than 0.183973 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= 0.530007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407797 11.096720 2 0.530945 14.447754 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= 0.530945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407771 11.096016 2 0.530926 14.447245 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.801319652876444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.9247 % Double Excitation Contribution : 60.0753 % ||T1||/||T2|| : 0.8152 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 | 46 | | 0.619363 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.216958 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.575813 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.403580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.126372 Printed all double excitations greater than 0.155016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.1649 % Double Excitation Contribution : 59.8351 % ||T1||/||T2|| : 0.8193 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 | 46 | | 0.624435 | +-----------------------------------------------------------------------------+ | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.545642 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.471734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.126752 Printed all double excitations greater than 0.154706 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410620 11.173534 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410560 11.171907 Converged root to diff. 0.000060 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.921686095869120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4033 % Double Excitation Contribution : 58.5967 % ||T1||/||T2|| : 0.8406 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 | 46 | | 0.630919 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.215062 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.568992 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.396090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.128691 Printed all double excitations greater than 0.153097 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.590254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3733548800 10.1595030856 2 0.4217894373 11.4774744332 3 0.4748955947 12.9225664873 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.958891264443380 @@ 3 2 -108.910456707149962 @@ 3 3 -108.857350549706084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7314 % Double Excitation Contribution (+/-): 0.1605 % / 8.1081 % ||T1||/||T2|| : 3.3307 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 | 46 | | 0.943387 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.183023 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.171142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6188 % Double Excitation Contribution (+/-): 19.4283 % / 75.9528 % ||T1||/||T2|| : 0.2201 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 | 15 | | 0.116856 | | 7 5 | 1 2 | 46 | | 0.161477 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.601350 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.426738 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.564624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.042983 Printed all double excitations greater than 0.195327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8997 % Double Excitation Contribution (+/-): 29.8439 % / 39.2564 % ||T1||/||T2|| : 0.6687 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 | 46 | | 0.545155 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.406461 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.531874 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.439188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.111175 Printed all double excitations greater than 0.166253 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374478 10.190062 2 0.426372 11.602172 3 0.479690 13.053031 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374436 10.188911 2 0.426189 11.597182 3 0.479499 13.047824 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.479499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374436 10.188930 2 0.426196 11.597375 3 0.479506 13.048029 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.852739885693765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2348 % Double Excitation Contribution (+/-): 0.1618 % / 7.6035 % ||T1||/||T2|| : 3.4464 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 | 46 | | 0.945996 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.177561 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.162578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192078 Printed all double excitations greater than 0.055732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4135 % Double Excitation Contribution (+/-): 18.9352 % / 76.6513 % ||T1||/||T2|| : 0.2149 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 | 15 | | 0.119227 | | 7 5 | 1 2 | 46 | | 0.153112 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.601162 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.421145 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.572952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.042017 Printed all double excitations greater than 0.195537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.7226 % Double Excitation Contribution (+/-): 30.7162 % / 40.5612 % ||T1||/||T2|| : 0.6348 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 | 46 | | 0.525490 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.419663 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.539467 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.442034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.107187 Printed all double excitations greater than 0.168852 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= 0.426196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374911 10.201857 2 0.428183 11.651456 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= 0.428183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374911 10.201853 2 0.428113 11.649548 Converged root to diff. 0.000070 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.904133111542748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4402 % Double Excitation Contribution (+/-): 0.1625 % / 7.3973 % ||T1||/||T2|| : 3.4968 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 | 46 | | 0.947058 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.175212 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.159035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.192292 Printed all double excitations greater than 0.054990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3412 % Double Excitation Contribution (+/-): 18.7261 % / 76.9327 % ||T1||/||T2|| : 0.2130 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 | 15 | | 0.120230 | | 7 5 | 1 2 | 46 | | 0.149863 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.601066 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.418747 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.576284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.041671 Printed all double excitations greater than 0.195611 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375348 10.213739 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375348 10.213741 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.956898042370426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6239 % Double Excitation Contribution (+/-): 0.1638 % / 7.2123 % ||T1||/||T2|| : 3.5436 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 | 46 | | 0.948009 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.173007 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.155901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.192483 Printed all double excitations greater than 0.054318 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.626759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4646492649 12.6437496706 2 0.5222015853 14.2098279729 3 0.5405308627 14.7085929834 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.867596879496702 @@ 4 2 -108.810044559107652 @@ 4 3 -108.791715281675366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0194 % Double Excitation Contribution : 99.9806 % ||T1||/||T2|| : 0.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009861 | | 3 2 | 5 1 | 14 | | -0.009861 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.488314 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.488314 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.488314 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.488314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.002789 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2042 % Double Excitation Contribution : 99.7958 % ||T1||/||T2|| : 0.0452 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 | 17 | | 0.022939 | | 2 3 | 2 1 | 18 | | -0.010215 | | 3 2 | 1 1 | 10 | | 0.022939 | | 3 2 | 2 1 | 11 | | -0.010215 | | 4 1 | 1 3 | 7 | | 0.024714 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.597905 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.229052 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.494870 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.229052 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.494870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.009037 Printed all double excitations greater than 0.199796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4059 % Double Excitation Contribution : 98.5941 % ||T1||/||T2|| : 0.1194 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 | 17 | | -0.076538 | | 2 3 | 2 1 | 18 | | 0.027875 | | 3 2 | 1 1 | 10 | | -0.076538 | | 3 2 | 2 1 | 11 | | 0.027875 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.486407 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.561850 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.561850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.023714 Printed all double excitations greater than 0.198589 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466982 12.707217 2 0.526059 14.314802 3 0.543195 14.781074 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466911 12.705302 2 0.525945 14.311700 3 0.543114 14.778883 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.789132166676694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution : 99.9805 % ||T1||/||T2|| : 0.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009874 | | 3 2 | 5 1 | 14 | | -0.009874 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.488277 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.488277 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.488277 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.488277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.002793 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2041 % Double Excitation Contribution : 99.7959 % ||T1||/||T2|| : 0.0452 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 | 17 | | 0.023304 | | 2 3 | 2 1 | 18 | | -0.010150 | | 3 2 | 1 1 | 10 | | 0.023304 | | 3 2 | 2 1 | 11 | | -0.010150 | | 4 1 | 1 3 | 7 | | 0.024142 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.578608 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.238129 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.501962 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.238129 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.501962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.009036 Printed all double excitations greater than 0.199796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5577 % Double Excitation Contribution : 98.4423 % ||T1||/||T2|| : 0.1258 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 | 17 | | -0.080815 | | 2 3 | 2 1 | 18 | | 0.029099 | | 3 2 | 1 1 | 10 | | -0.080815 | | 3 2 | 2 1 | 11 | | 0.029099 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.489291 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.564257 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.564257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.024962 Printed all double excitations greater than 0.198436 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467364 12.717614 2 0.526681 14.331720 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.526681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467344 12.717090 2 0.526650 14.330885 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.805595782991233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution : 99.9805 % ||T1||/||T2|| : 0.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009871 | | 3 2 | 5 1 | 14 | | -0.009871 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.488271 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.488271 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.488271 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.488271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.002792 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2031 % Double Excitation Contribution : 99.7969 % ||T1||/||T2|| : 0.0451 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 | 17 | | 0.023273 | | 2 3 | 2 1 | 18 | | -0.010116 | | 3 2 | 1 1 | 10 | | 0.023273 | | 3 2 | 2 1 | 11 | | -0.010116 | | 4 1 | 1 3 | 7 | | 0.024038 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.574839 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.240113 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.503185 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.240113 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.503185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.009014 Printed all double excitations greater than 0.199797 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468864 12.758441 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.468864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.468826 12.757397 Converged root to diff. 0.000038 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.863420416606601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution : 99.9805 % ||T1||/||T2|| : 0.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | 0.009882 | | 3 2 | 5 1 | 14 | | -0.009882 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.488247 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.488247 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.488247 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.488247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.002795 Printed all double excitations greater than 0.199980 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.631336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3963179630 10.7843603602 2 0.4483278266 12.1996207422 3 0.5141647428 13.9911343642 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.935928181426277 @@ 4 2 -108.883918317797054 @@ 4 3 -108.818081401593346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3177 % Double Excitation Contribution (+/-): 0.0699 % / 99.6124 % ||T1||/||T2|| : 0.0565 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 | 17 | | -0.036784 | | 3 2 | 1 1 | 10 | | -0.036784 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488945 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.480752 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488945 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.480752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.011273 Printed all double excitations greater than 0.199682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9778 % Double Excitation Contribution (+/-): 0.2049 % / 98.8174 % ||T1||/||T2|| : 0.0994 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 | 17 | | 0.066497 | | 3 2 | 1 1 | 10 | | -0.066497 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.473250 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.480904 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.473250 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.480904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.019776 Printed all double excitations greater than 0.199020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6704 % Double Excitation Contribution (+/-): 0.6773 % / 98.6523 % ||T1||/||T2|| : 0.0822 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 | 17 | | 0.052356 | | 2 3 | 2 1 | 18 | | -0.023384 | | 3 2 | 1 1 | 10 | | -0.052356 | | 3 2 | 2 1 | 11 | | 0.023384 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.205451 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.906593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.016375 Printed all double excitations greater than 0.199329 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399698 10.876340 2 0.452398 12.310382 3 0.519403 14.133681 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399552 10.872371 2 0.452225 12.305663 3 0.519180 14.127606 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399559 10.872541 2 0.452232 12.305864 3 0.519189 14.127864 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.813056663550356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3209 % Double Excitation Contribution (+/-): 0.0699 % / 99.6092 % ||T1||/||T2|| : 0.0567 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 | 17 | | -0.036990 | | 3 2 | 1 1 | 10 | | -0.036990 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488968 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.480610 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488968 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.480610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.011329 Printed all double excitations greater than 0.199679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0104 % Double Excitation Contribution (+/-): 0.2017 % / 98.7879 % ||T1||/||T2|| : 0.1010 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 | 17 | | 0.067595 | | 3 2 | 1 1 | 10 | | -0.067595 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.475864 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.479970 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.475864 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.479970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.020104 Printed all double excitations greater than 0.198987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7099 % Double Excitation Contribution (+/-): 0.6929 % / 98.5972 % ||T1||/||T2|| : 0.0846 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 | 17 | | 0.054065 | | 2 3 | 2 1 | 18 | | -0.023688 | | 3 2 | 1 1 | 10 | | -0.054065 | | 3 2 | 2 1 | 11 | | 0.023688 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.207037 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.907637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.016851 Printed all double excitations greater than 0.199289 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401384 10.922219 2 0.454396 12.364744 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401326 10.920644 2 0.454329 12.362920 Converged root to diff. 0.000067 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.877917186954946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3226 % Double Excitation Contribution (+/-): 0.0699 % / 99.6075 % ||T1||/||T2|| : 0.0569 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 | 17 | | -0.037099 | | 3 2 | 1 1 | 10 | | -0.037099 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488992 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.480529 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488992 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.480529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.011360 Printed all double excitations greater than 0.199677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0279 % Double Excitation Contribution (+/-): 0.2001 % / 98.7720 % ||T1||/||T2|| : 0.1019 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 | 17 | | 0.068175 | | 3 2 | 1 1 | 10 | | -0.068175 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.477182 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.479451 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.477182 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.479451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.020277 Printed all double excitations greater than 0.198969 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402722 10.958616 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402686 10.957632 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.929560563722049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3243 % Double Excitation Contribution (+/-): 0.0699 % / 99.6058 % ||T1||/||T2|| : 0.0570 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 | 17 | | -0.037202 | | 3 2 | 1 1 | 10 | | -0.037202 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489023 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.480452 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489023 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.480452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.011389 Printed all double excitations greater than 0.199675 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13617 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= 0.635277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2488776865 6.7723063475 2 0.3896317206 10.6024184504 3 0.6161749541 16.7669734163 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.083368457958400 @@ 5 2 -108.942614423787376 @@ 5 3 -108.716071190325550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8474 % Double Excitation Contribution : 4.1526 % ||T1||/||T2|| : 4.8043 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 | 43 | | -0.687242 | | 7 3 | 1 1 | 51 | | 0.687242 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.062299 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.058583 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.062299 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.058583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195803 Printed all double excitations greater than 0.040756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3823 % Double Excitation Contribution : 3.6177 % ||T1||/||T2|| : 5.1616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.231802 | | 5 1 | 2 3 | 30 | | 0.265647 | | 6 2 | 1 1 | 43 | | 0.634558 | | 7 3 | 1 1 | 51 | | 0.634558 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.057903 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.057903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196349 Printed all double excitations greater than 0.038041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9920 % Double Excitation Contribution : 8.0080 % ||T1||/||T2|| : 3.3893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.911388 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.061666 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.060143 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.072945 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.093725 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.093725 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.067986 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.060794 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.067986 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.060794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.191825 Printed all double excitations greater than 0.056597 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= 0.616175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249231 6.781928 2 0.390649 10.630108 3 0.616361 16.772043 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= 0.616361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249228 6.781839 2 0.390640 10.629864 3 0.616360 16.771999 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.715886485193778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8481 % Double Excitation Contribution : 4.1519 % ||T1||/||T2|| : 4.8048 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 | 43 | | -0.687232 | | 7 3 | 1 1 | 51 | | 0.687232 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.062198 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.058522 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.062198 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.058522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195804 Printed all double excitations greater than 0.040752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3777 % Double Excitation Contribution : 3.6223 % ||T1||/||T2|| : 5.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.233184 | | 5 1 | 2 3 | 30 | | 0.266442 | | 6 2 | 1 1 | 43 | | 0.634077 | | 7 3 | 1 1 | 51 | | 0.634077 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.057875 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.057875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196344 Printed all double excitations greater than 0.038065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0101 % Double Excitation Contribution : 7.9899 % ||T1||/||T2|| : 3.3935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.911272 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.061602 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.060111 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.072910 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.093584 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.093584 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.067794 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.060718 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.067794 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.060718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.191844 Printed all double excitations greater than 0.056533 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= 0.390640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252865 6.880815 2 0.400606 10.901036 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= 0.400606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252723 6.876938 2 0.400232 10.890862 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= 0.400232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252728 6.877078 2 0.400245 10.891213 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.932001424657031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8606 % Double Excitation Contribution : 4.1394 % ||T1||/||T2|| : 4.8123 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 | 43 | | -0.687150 | | 7 3 | 1 1 | 51 | | 0.687150 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.060953 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.057986 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.060953 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.057986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195817 Printed all double excitations greater than 0.040691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3330 % Double Excitation Contribution : 3.6670 % ||T1||/||T2|| : 5.1254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | -0.246819 | | 5 1 | 2 3 | 30 | | 0.274156 | | 6 2 | 1 1 | 43 | | 0.629255 | | 7 3 | 1 1 | 51 | | 0.629255 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.057520 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.057520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.196299 Printed all double excitations greater than 0.038299 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254702 6.930781 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254678 6.930140 Converged root to diff. 0.000024 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.077568183592561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8691 % Double Excitation Contribution : 4.1309 % ||T1||/||T2|| : 4.8174 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 | 43 | | -0.687113 | | 7 3 | 1 1 | 51 | | 0.687113 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.040750 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.040750 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.060269 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.057655 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.060269 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.057655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195826 Printed all double excitations greater than 0.040649 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27150 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= 0.541513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1455389383 3.9603159668 2 0.1927290395 5.2444239426 3 0.5343988784 14.5417332009 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.186707206144533 @@ 5 2 -109.139517104902467 @@ 5 3 -108.797847266038431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3526 % Double Excitation Contribution (+/-): 0.1628 % / 0.4845 % ||T1||/||T2|| : 12.3883 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 | 43 | | 0.693406 | | 7 3 | 1 1 | 51 | | 0.693406 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004304 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006178 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006107 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003316 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006178 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006107 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003316 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004304 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003221 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003221 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008732 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003443 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004309 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005248 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003289 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004248 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011068 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004640 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004483 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005203 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004309 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003289 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004640 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004248 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004483 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005203 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003639 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005254 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008732 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009500 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004493 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003297 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009635 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003443 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003341 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011068 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005248 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004012 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003307 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004012 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003307 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004017 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011991 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003245 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003686 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004011 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011991 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004011 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006506 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003825 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005153 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003687 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003584 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004145 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003519 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003607 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006555 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003526 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005055 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006506 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003434 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004102 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003826 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006592 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003272 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003292 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014287 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004619 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004423 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006366 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004723 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012395 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003272 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008217 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003292 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003821 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004719 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012395 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011991 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004011 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004017 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011991 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003245 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003686 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004011 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003825 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005153 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003687 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003584 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004145 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003519 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003607 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006555 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006506 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003526 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005055 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006506 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003434 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003272 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012395 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.004102 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003826 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006592 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003272 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008217 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012395 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003292 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003292 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014287 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004619 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004423 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006366 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.004723 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003821 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004719 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005254 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009635 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003341 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009500 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004493 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003639 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3153 % Double Excitation Contribution (+/-): 0.1074 % / 0.5773 % ||T1||/||T2|| : 12.0434 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 | 43 | | 0.696119 | | 7 3 | 1 1 | 51 | | -0.696119 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003934 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006038 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005941 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006038 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005941 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003934 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003394 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003394 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009720 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013344 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004374 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004675 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012814 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005380 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005022 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010322 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004491 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004376 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005241 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004247 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003923 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004675 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004491 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004376 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005241 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004247 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006194 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009720 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012814 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005380 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003923 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004615 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013344 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004374 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.010322 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005022 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003580 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003580 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003937 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012122 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003681 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004073 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003779 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003510 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004539 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003786 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003791 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004045 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003595 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003580 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006336 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003828 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004851 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006044 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003436 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004024 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006290 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003979 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004950 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005115 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014517 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004590 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004566 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006599 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004860 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012206 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003450 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004170 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003552 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004668 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003779 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003937 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012122 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003681 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004073 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003510 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004539 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003786 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003791 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004045 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003595 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003580 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006336 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003828 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004851 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.006044 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003436 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003450 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004170 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004024 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005115 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006290 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004950 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003979 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012206 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.014517 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004590 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004566 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.006599 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004860 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003552 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004668 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005433 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006721 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.003359 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.006805 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004878 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005083 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007412 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003608 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005433 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006721 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.003359 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006194 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.006805 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004615 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003608 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004878 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005083 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5096 % Double Excitation Contribution (+/-): 0.3084 % / 2.1819 % ||T1||/||T2|| : 6.2574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.888551 | | 5 1 | 2 3 | 30 | | -0.372743 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.044733 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.044733 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.056987 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.056987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031562 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= 0.534399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145579 3.961416 2 0.192811 5.246647 3 0.534412 14.542092 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.797834087270246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3526 % Double Excitation Contribution (+/-): 0.1628 % / 0.4845 % ||T1||/||T2|| : 12.3883 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 | 43 | | 0.693406 | | 7 3 | 1 1 | 51 | | 0.693406 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004304 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006178 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006107 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003316 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006178 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006107 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003316 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004304 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003221 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003221 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008732 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003443 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004309 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005248 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003289 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004248 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011068 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004640 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004483 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005203 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004309 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003289 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004640 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004248 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004483 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005203 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003639 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005254 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008732 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009500 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004493 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003297 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009635 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003443 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003341 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011068 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005248 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004012 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003307 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004012 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003307 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004017 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011991 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003245 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003686 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004011 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011991 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004011 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006506 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003825 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005153 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003687 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003584 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004145 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003519 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003607 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006555 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003526 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005055 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006506 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003434 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004102 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003826 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006592 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003272 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003292 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014287 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004619 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004423 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006366 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004723 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012395 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003272 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008217 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003292 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003821 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004719 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012395 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011991 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004011 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004017 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011991 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003245 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003686 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004011 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003825 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005153 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003687 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003584 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004145 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003519 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003607 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006555 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006506 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003526 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005055 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006506 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003434 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003272 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012395 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.004102 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003826 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006592 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003272 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008217 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012395 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003292 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003292 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014287 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004619 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004423 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006366 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.004723 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003821 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004719 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005254 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009635 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003341 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009500 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004493 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003639 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3153 % Double Excitation Contribution (+/-): 0.1074 % / 0.5773 % ||T1||/||T2|| : 12.0434 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 | 43 | | 0.696119 | | 7 3 | 1 1 | 51 | | -0.696119 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003934 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006038 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005941 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006038 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005941 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003934 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003394 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003394 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009720 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013344 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004374 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004675 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012814 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005380 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005022 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010322 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004491 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004376 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005241 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004247 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003923 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004675 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004491 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004376 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005241 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004247 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006194 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009720 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012814 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005380 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003923 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004615 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013344 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004374 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.010322 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005022 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003580 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003580 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003937 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012122 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003681 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004073 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003779 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003510 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004539 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003786 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003791 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004045 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003595 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003580 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006336 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003828 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004851 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006044 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003436 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004024 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006290 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003979 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004950 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005115 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014517 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004590 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004566 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006599 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004860 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012206 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003450 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004170 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003552 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004668 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003779 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003937 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012122 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003681 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004073 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003510 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004539 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003786 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003791 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004045 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003595 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003580 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006336 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003828 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004851 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.006044 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003436 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003450 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004170 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004024 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005115 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006290 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004950 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003979 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012206 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.014517 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004590 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004566 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.006599 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004860 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003552 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004668 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005433 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006721 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.003359 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.006805 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004878 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005083 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007412 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003608 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005433 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006721 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.003359 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006194 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.006805 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004615 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003608 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004878 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005083 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5096 % Double Excitation Contribution (+/-): 0.3084 % / 2.1819 % ||T1||/||T2|| : 6.2574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.888551 | | 5 1 | 2 3 | 30 | | -0.372743 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.044733 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.044733 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.056987 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.056987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031562 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= 0.192811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147430 4.011784 2 0.196253 5.340328 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= 0.196253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147416 4.011400 2 0.196226 5.339578 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.136020269054256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3585 % Double Excitation Contribution (+/-): 0.1621 % / 0.4794 % ||T1||/||T2|| : 12.4455 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 | 43 | | 0.693231 | | 7 3 | 1 1 | 51 | | 0.693231 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004337 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006196 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006117 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003325 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006196 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006117 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003325 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004337 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003230 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003230 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008575 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003386 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004201 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005226 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003276 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004112 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010930 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004599 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004439 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005158 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004201 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003276 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004599 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004112 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004439 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005158 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003606 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005368 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008575 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009382 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004454 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003280 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009714 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003386 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003394 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010930 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005226 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004040 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003331 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004040 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003331 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003982 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011941 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003234 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003676 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004005 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011941 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004005 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006480 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003823 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005105 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003646 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003571 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004144 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003517 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003599 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006544 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003505 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004993 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006480 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003438 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004110 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003840 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006596 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003271 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003290 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014094 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004574 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004264 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006257 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004673 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012350 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003271 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008190 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003290 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003828 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004713 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012350 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011941 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004005 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003982 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011941 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003234 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003676 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004005 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003823 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005105 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003646 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003571 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004144 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003517 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003599 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006544 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006480 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003505 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004993 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006480 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003438 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003271 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012350 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.004110 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003840 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006596 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003271 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008190 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012350 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003290 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003290 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014094 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004574 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004264 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006257 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.004673 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003828 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004713 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005368 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009714 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003394 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009382 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004454 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003606 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3173 % Double Excitation Contribution (+/-): 0.1058 % / 0.5768 % ||T1||/||T2|| : 12.0616 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 | 43 | | 0.695949 | | 7 3 | 1 1 | 51 | | -0.695949 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003966 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006066 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005969 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006066 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005969 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003966 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003409 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003409 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010136 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013682 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004544 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004556 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012738 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005353 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004990 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010178 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004451 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004338 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005195 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004216 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003903 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004556 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004451 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004338 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005195 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004216 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005985 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010136 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012738 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005353 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003903 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004527 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013682 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004544 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.010178 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004990 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003608 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003608 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003912 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012070 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003676 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004069 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003778 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003509 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004511 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003746 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003782 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004048 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003596 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003574 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006330 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003812 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004809 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006014 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003445 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004044 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006309 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003970 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004951 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005109 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014369 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004557 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004357 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006501 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004823 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012151 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003455 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004165 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003560 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004660 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003778 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003912 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012070 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003676 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004069 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003509 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004511 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003746 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003782 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004048 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003596 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003574 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006330 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003812 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004809 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.006014 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003445 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003455 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004165 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004044 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005109 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006309 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004951 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003970 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012151 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.014369 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004557 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004357 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.006501 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004823 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003560 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004660 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005416 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006697 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.003341 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.006734 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004872 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005063 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007383 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003571 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005416 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006697 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.003341 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005985 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.006734 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004527 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003571 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004872 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005063 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.003305 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147645 4.017620 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147644 4.017596 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.184602204790508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3594 % Double Excitation Contribution (+/-): 0.1619 % / 0.4787 % ||T1||/||T2|| : 12.4536 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 | 43 | | 0.693217 | | 7 3 | 1 1 | 51 | | 0.693217 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004338 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006193 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006118 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003325 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006193 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006118 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003325 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004338 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003230 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003230 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008555 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003381 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004193 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005221 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003275 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004098 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010911 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004594 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004433 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005151 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004193 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003275 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004594 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004098 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004433 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005151 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003600 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005373 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008555 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009363 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004447 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003276 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009722 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003381 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003400 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010911 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005221 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004041 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003334 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004041 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003334 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003978 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011934 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003233 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003675 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004005 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011934 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004005 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006477 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003822 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005099 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003643 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003569 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004143 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003515 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003598 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006541 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003502 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004986 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006477 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003440 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004109 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003838 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006597 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003271 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003290 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014075 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004569 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004252 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006247 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004668 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012345 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003271 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008183 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003290 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003828 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004712 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012345 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011934 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004005 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003978 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011934 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003233 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003675 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004005 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003822 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005099 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003643 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003569 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004143 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003515 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003598 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006541 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006477 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003502 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004986 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006477 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003440 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003271 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012345 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.004109 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003838 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006597 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003271 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008183 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012345 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003290 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003290 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014075 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004569 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004252 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006247 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.004668 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003828 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004712 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005373 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009722 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003400 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009363 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004447 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003600 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.003202 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.736638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2473356858 6.7303463752 2 0.5775015250 15.7146158793 3 0.6615087185 18.0005678964 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.084910458613052 @@ 6 2 -108.754744619391431 @@ 6 3 -108.670737425949625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7100 % Double Excitation Contribution : 7.2900 % ||T1||/||T2|| : 3.5661 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 | 17 | | 0.953168 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.065934 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.159248 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097967 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192572 Printed all double excitations greater than 0.054000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2970 % Double Excitation Contribution : 8.7030 % ||T1||/||T2|| : 3.2389 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 | 25 | | 0.881633 | | 5 2 | 2 1 | 26 | | -0.284067 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.174250 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.080249 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.065031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.191099 Printed all double excitations greater than 0.059002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3842 % Double Excitation Contribution : 67.6158 % ||T1||/||T2|| : 0.6921 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 | 25 | | 0.220931 | | 6 1 | 1 2 | 9 | | -0.488912 | | 6 1 | 1 3 | 17 | | 0.122537 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.590065 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.211869 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.465515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.113814 Printed all double excitations greater than 0.164458 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.661509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247977 6.747805 2 0.578716 15.747653 3 0.664473 18.081228 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.664473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247954 6.747168 2 0.578669 15.746386 3 0.664362 18.078201 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.664362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247955 6.747192 2 0.578671 15.746431 3 0.664366 18.078321 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.667880050640562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7580 % Double Excitation Contribution : 7.2420 % ||T1||/||T2|| : 3.5789 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 | 17 | | 0.953401 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.065716 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.158662 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097557 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192622 Printed all double excitations greater than 0.053822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4800 % Double Excitation Contribution : 8.5200 % ||T1||/||T2|| : 3.2767 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 | 25 | | 0.882650 | | 5 2 | 2 1 | 26 | | -0.284646 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.170605 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.058614 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.080009 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.191290 Printed all double excitations greater than 0.058378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7058 % Double Excitation Contribution : 67.2942 % ||T1||/||T2|| : 0.6971 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 | 25 | | 0.216829 | | 6 1 | 1 2 | 9 | | -0.493761 | | 6 1 | 1 3 | 17 | | 0.122926 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.588481 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.210397 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.464520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.114378 Printed all double excitations greater than 0.164066 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= 0.578671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248637 6.765761 2 0.579937 15.780883 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= 0.579937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248628 6.765513 2 0.579920 15.780413 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.752326624322365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8105 % Double Excitation Contribution : 7.1895 % ||T1||/||T2|| : 3.5929 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 | 17 | | 0.953656 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.065483 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.158004 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097102 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.062775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192676 Printed all double excitations greater than 0.053626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6665 % Double Excitation Contribution : 8.3335 % ||T1||/||T2|| : 3.3166 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 | 25 | | 0.883690 | | 5 2 | 2 1 | 26 | | -0.285248 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.166846 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.058431 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.079690 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.061072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.191485 Printed all double excitations greater than 0.057736 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250875 6.826667 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250863 6.826332 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.081383066460916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9831 % Double Excitation Contribution : 7.0169 % ||T1||/||T2|| : 3.6402 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 | 17 | | 0.954496 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064713 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.155848 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.095561 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.061808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192855 Printed all double excitations greater than 0.052979 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.720868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2033308858 5.5329148550 2 0.5381108679 14.6427415753 3 0.6205319590 16.8855335510 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.128915258625952 @@ 6 2 -108.794135276467287 @@ 6 3 -108.711714185412390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4368 % Double Excitation Contribution (+/-): 0.2796 % / 1.2837 % ||T1||/||T2|| : 7.9353 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 | 17 | | 0.980409 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026414 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032503 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.058065 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.029096 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3060 % Double Excitation Contribution (+/-): 0.1851 % / 1.5089 % ||T1||/||T2|| : 7.6179 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 | 25 | | 0.883402 | | 5 2 | 2 1 | 26 | | -0.366479 | | 5 2 | 3 1 | 27 | | 0.218171 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.064474 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.046770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1040 % Double Excitation Contribution (+/-): 15.3219 % / 70.5742 % ||T1||/||T2|| : 0.4052 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 | 49 | | -0.132475 | | 5 2 | 1 1 | 25 | | -0.081302 | | 6 1 | 1 2 | 9 | | 0.317948 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.525864 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.375435 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.599261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.075111 Printed all double excitations greater than 0.185360 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204200 5.556576 2 0.539468 14.679678 3 0.624939 17.005452 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.624939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204172 5.555800 2 0.539420 14.678359 3 0.624756 17.000471 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.624756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204173 5.555832 2 0.539422 14.678414 3 0.624763 17.000665 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.707483191322339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4471 % Double Excitation Contribution (+/-): 0.2775 % / 1.2754 % ||T1||/||T2|| : 7.9622 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 | 17 | | 0.980418 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026338 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032563 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.057791 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.028968 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3465 % Double Excitation Contribution (+/-): 0.1831 % / 1.4705 % ||T1||/||T2|| : 7.7122 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 | 25 | | 0.883092 | | 5 2 | 2 1 | 26 | | -0.367247 | | 5 2 | 3 1 | 27 | | 0.218680 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.062641 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.046081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6547 % Double Excitation Contribution (+/-): 14.9764 % / 70.3688 % ||T1||/||T2|| : 0.4144 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 | 49 | | -0.133961 | | 6 1 | 1 2 | 9 | | 0.328010 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.522213 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.370997 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.601052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.076563 Printed all double excitations greater than 0.184765 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= 0.539422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204840 5.573985 2 0.540466 14.706829 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= 0.540466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204834 5.573821 2 0.540456 14.706548 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.791790437355957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4547 % Double Excitation Contribution (+/-): 0.2758 % / 1.2695 % ||T1||/||T2|| : 7.9820 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 | 17 | | 0.980427 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026279 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032607 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.057607 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.028850 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3770 % Double Excitation Contribution (+/-): 0.1815 % / 1.4415 % ||T1||/||T2|| : 7.7854 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 | 25 | | 0.882891 | | 5 2 | 2 1 | 26 | | -0.367746 | | 5 2 | 3 1 | 27 | | 0.219041 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.061267 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.045475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025480 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207047 5.634046 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207038 5.633796 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.125207951380673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4844 % Double Excitation Contribution (+/-): 0.2700 % / 1.2456 % ||T1||/||T2|| : 8.0611 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 | 17 | | 0.980468 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026099 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032655 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.056776 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.028446 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024622 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12200 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.736638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2473356858 6.7303463752 2 0.5775015250 15.7146158793 3 0.6615087185 18.0005678964 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.084910458613052 @@ 7 2 -108.754744619391431 @@ 7 3 -108.670737425949625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7100 % Double Excitation Contribution : 7.2900 % ||T1||/||T2|| : 3.5661 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 | 17 | | 0.953168 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.065934 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097967 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.159248 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192572 Printed all double excitations greater than 0.054000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2970 % Double Excitation Contribution : 8.7030 % ||T1||/||T2|| : 3.2389 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 | 28 | | 0.881633 | | 5 3 | 2 1 | 29 | | -0.284067 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.174250 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.065031 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.080249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.191099 Printed all double excitations greater than 0.059002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3842 % Double Excitation Contribution : 67.6158 % ||T1||/||T2|| : 0.6921 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 | 28 | | 0.220931 | | 7 1 | 1 2 | 9 | | -0.488912 | | 7 1 | 1 3 | 17 | | 0.122537 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.211869 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.590065 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.465515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.113814 Printed all double excitations greater than 0.164458 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.661509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247977 6.747805 2 0.578716 15.747653 3 0.664473 18.081228 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.664473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247954 6.747168 2 0.578669 15.746386 3 0.664362 18.078201 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.664362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247955 6.747192 2 0.578671 15.746431 3 0.664366 18.078321 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.667880050640562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7580 % Double Excitation Contribution : 7.2420 % ||T1||/||T2|| : 3.5789 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 | 17 | | 0.953401 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.065716 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097557 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.158662 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192622 Printed all double excitations greater than 0.053822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4800 % Double Excitation Contribution : 8.5200 % ||T1||/||T2|| : 3.2767 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 | 28 | | 0.882650 | | 5 3 | 2 1 | 29 | | -0.284646 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.170605 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.058614 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063072 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.080009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.191290 Printed all double excitations greater than 0.058378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7058 % Double Excitation Contribution : 67.2942 % ||T1||/||T2|| : 0.6971 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 | 28 | | 0.216829 | | 7 1 | 1 2 | 9 | | -0.493761 | | 7 1 | 1 3 | 17 | | 0.122926 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.210397 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.588481 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.464520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.114378 Printed all double excitations greater than 0.164066 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= 0.578671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248637 6.765761 2 0.579937 15.780883 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= 0.579937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248628 6.765513 2 0.579920 15.780413 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.752326624322365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8105 % Double Excitation Contribution : 7.1895 % ||T1||/||T2|| : 3.5929 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 | 17 | | 0.953656 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.065483 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097102 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.158004 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.192676 Printed all double excitations greater than 0.053626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6665 % Double Excitation Contribution : 8.3335 % ||T1||/||T2|| : 3.3166 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 | 28 | | 0.883690 | | 5 3 | 2 1 | 29 | | -0.285248 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.166846 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.058431 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061072 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.079690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.191485 Printed all double excitations greater than 0.057736 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250875 6.826667 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250863 6.826332 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.081383066460916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9831 % Double Excitation Contribution : 7.0169 % ||T1||/||T2|| : 3.6402 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 | 17 | | 0.954496 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064713 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.095561 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.155848 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.192855 Printed all double excitations greater than 0.052979 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.720868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2033308858 5.5329148550 2 0.5381108679 14.6427415753 3 0.6205319590 16.8855335510 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.128915258625966 @@ 7 2 -108.794135276467273 @@ 7 3 -108.711714185412390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4368 % Double Excitation Contribution (+/-): 0.2796 % / 1.2837 % ||T1||/||T2|| : 7.9353 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 | 17 | | 0.980409 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026414 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.029096 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.058065 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032503 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025006 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3060 % Double Excitation Contribution (+/-): 0.1851 % / 1.5089 % ||T1||/||T2|| : 7.6179 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 | 28 | | 0.883402 | | 5 3 | 2 1 | 29 | | -0.366479 | | 5 3 | 3 1 | 30 | | 0.218171 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.064474 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.046770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1040 % Double Excitation Contribution (+/-): 15.3219 % / 70.5742 % ||T1||/||T2|| : 0.4052 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 | 49 | | -0.132475 | | 5 3 | 1 1 | 28 | | -0.081302 | | 7 1 | 1 2 | 9 | | 0.317948 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.375435 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.525864 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.599261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.075111 Printed all double excitations greater than 0.185360 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204200 5.556576 2 0.539468 14.679678 3 0.624939 17.005452 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.624939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204172 5.555800 2 0.539420 14.678359 3 0.624756 17.000471 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.624756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204173 5.555832 2 0.539422 14.678414 3 0.624763 17.000665 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.707483191322339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4471 % Double Excitation Contribution (+/-): 0.2775 % / 1.2754 % ||T1||/||T2|| : 7.9622 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 | 17 | | 0.980418 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026338 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.028968 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.057791 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032563 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198441 Printed all double excitations greater than 0.024923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3465 % Double Excitation Contribution (+/-): 0.1831 % / 1.4705 % ||T1||/||T2|| : 7.7122 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 | 28 | | 0.883092 | | 5 3 | 2 1 | 29 | | -0.367247 | | 5 3 | 3 1 | 30 | | 0.218680 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.062641 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.046081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198340 Printed all double excitations greater than 0.025718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6547 % Double Excitation Contribution (+/-): 14.9764 % / 70.3688 % ||T1||/||T2|| : 0.4144 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 | 49 | | -0.133961 | | 7 1 | 1 2 | 9 | | 0.328010 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.370997 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.522213 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.601052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.076563 Printed all double excitations greater than 0.184765 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= 0.539422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204840 5.573985 2 0.540466 14.706829 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= 0.540466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204834 5.573821 2 0.540456 14.706548 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.791790437355957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4547 % Double Excitation Contribution (+/-): 0.2758 % / 1.2695 % ||T1||/||T2|| : 7.9820 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 | 17 | | 0.980427 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026279 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.028850 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.057607 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032607 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3770 % Double Excitation Contribution (+/-): 0.1815 % / 1.4415 % ||T1||/||T2|| : 7.7854 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 | 28 | | 0.882891 | | 5 3 | 2 1 | 29 | | -0.367746 | | 5 3 | 3 1 | 30 | | 0.219041 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.061267 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.045475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025480 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207047 5.634046 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207038 5.633796 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.125207951380673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4844 % Double Excitation Contribution (+/-): 0.2700 % / 1.2456 % ||T1||/||T2|| : 8.0611 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 | 17 | | 0.980468 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026099 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.028446 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.056776 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032655 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024622 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10808 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.874385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2253165644 6.1311756029 2 0.2436336554 6.6296090037 3 0.8452950216 23.0016476022 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.106929580009549 @@ 8 2 -109.088612489012377 @@ 8 3 -108.486951122863260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4011 % Double Excitation Contribution : 2.5989 % ||T1||/||T2|| : 6.1220 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 | 18 | | -0.691847 | | 7 2 | 1 1 | 10 | | 0.691846 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007001 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007001 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010659 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010949 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010659 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010949 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012882 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013120 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.006809 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.023474 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014590 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009436 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019023 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021663 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007813 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009436 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014731 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014510 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013120 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.006809 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019023 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021663 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007813 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009436 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.023473 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014590 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009436 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014731 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012882 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014510 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023575 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007899 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023575 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007899 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007202 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008594 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007809 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008316 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006908 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007365 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.012457 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.012343 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.012343 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010168 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010168 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006672 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.009881 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.009881 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.006583 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024657 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006672 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.006583 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.006956 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009783 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024657 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023575 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007899 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023575 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007899 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.012343 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007202 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008594 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007809 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008316 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006908 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007365 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.012457 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.012343 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006672 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.009881 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006672 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010168 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010168 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.009881 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024657 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024657 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.006583 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.006583 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.006956 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009783 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013120 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010360 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009436 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010437 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.006809 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017318 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006557 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009976 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008183 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.009829 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014731 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018945 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017433 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009436 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008921 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.006809 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010360 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013120 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009436 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017433 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009436 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009976 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018945 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017318 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008183 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.009829 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014731 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006557 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008921 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.006448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8338 % Double Excitation Contribution : 4.1662 % ||T1||/||T2|| : 4.7961 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 | 18 | | 0.687377 | | 7 2 | 1 1 | 10 | | 0.687377 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064182 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.059310 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064182 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.059310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195789 Printed all double excitations greater than 0.040823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.4910 % Double Excitation Contribution : 58.5090 % ||T1||/||T2|| : 0.8421 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 | 19 | | 0.452968 | | 7 2 | 2 1 | 11 | | 0.452963 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.433227 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.159007 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.433258 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.159005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9145 Printed all single excitations greater than 0.128827 Printed all double excitations greater than 0.152982 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.845295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226048 6.151066 2 0.244369 6.649606 3 0.846712 23.040205 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.846712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226014 6.150165 2 0.244334 6.648680 3 0.813044 22.124066 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226819 6.172063 2 0.245149 6.670830 3 0.814883 22.174103 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.814883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226778 6.170949 2 0.245107 6.669704 3 0.814785 22.171436 Converged root to diff. 0.000098 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.517460834945894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3903 % Double Excitation Contribution : 2.6097 % ||T1||/||T2|| : 6.1089 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 | 18 | | -0.691753 | | 7 2 | 1 1 | 10 | | 0.691752 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007019 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007019 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010687 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010976 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010687 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010976 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012893 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013115 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.006805 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.023742 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014827 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009425 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019233 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021865 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007900 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009425 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014724 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014533 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013115 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.006805 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019233 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021865 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007900 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009425 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.023742 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014827 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009425 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014724 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012893 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014533 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006465 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006465 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023567 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007899 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023567 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007899 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007205 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008585 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007787 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008320 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006907 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007367 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.012458 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.012341 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.012341 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010177 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010177 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006674 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.009897 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.009897 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.006583 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024650 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006674 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.006583 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.006969 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009783 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024650 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023567 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007899 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023567 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007899 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.012341 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007205 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008585 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007787 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008320 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006907 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007367 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.012458 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.012341 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006674 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.009897 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006674 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010177 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010177 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.009897 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024650 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024650 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.006583 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.006583 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.006969 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009783 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013115 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010609 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009425 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010414 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.006805 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017294 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006548 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009967 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008059 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.009730 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014724 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018934 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017647 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009425 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008902 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.006805 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010609 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013115 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009425 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017647 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009425 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009967 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018934 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017294 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008059 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.009730 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014724 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006548 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008902 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197373 Printed all double excitations greater than 0.006462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8371 % Double Excitation Contribution : 4.1629 % ||T1||/||T2|| : 4.7981 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 | 18 | | 0.687336 | | 7 2 | 1 1 | 10 | | 0.687336 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.063648 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.059100 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.063648 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.059100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195793 Printed all double excitations greater than 0.040806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6633 % Double Excitation Contribution : 99.3367 % ||T1||/||T2|| : 0.0817 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 | 19 | | -0.056505 | | 7 2 | 2 1 | 11 | | 0.056499 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.662413 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.662404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.016288 Printed all double excitations greater than 0.199336 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= 0.245107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236263 6.429051 2 0.254797 6.933382 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= 0.254797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236147 6.425876 2 0.254676 6.930085 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= 0.254676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236148 6.425915 2 0.254677 6.930124 Converged root to diff. -0.000001 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.077568757490255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3315 % Double Excitation Contribution : 2.6685 % ||T1||/||T2|| : 6.0393 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 | 18 | | -0.691198 | | 7 2 | 1 1 | 10 | | 0.691198 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007146 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007146 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010859 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.011142 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010859 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.011142 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012932 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013066 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.006759 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.025249 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.016104 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006619 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009367 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.020383 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022927 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008385 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009367 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014659 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014664 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013066 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.006759 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.020383 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022927 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008385 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009367 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.025249 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.016104 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006619 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009367 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014659 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012932 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014664 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006601 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006601 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023483 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007895 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023483 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007895 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007224 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008492 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007615 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008325 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006900 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007371 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.012447 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.012294 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.012294 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010209 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010209 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006681 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.009972 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.009972 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.006587 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024567 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006681 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.006587 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007014 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009774 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024567 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023483 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007895 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023483 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007895 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.012294 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007224 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008492 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007615 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008325 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006900 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007371 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.012447 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.012294 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006681 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.009972 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006681 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010209 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010209 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.009972 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024567 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024567 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.006587 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.006587 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007014 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009774 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013066 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.008288 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011995 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009367 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010249 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.006759 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017098 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009895 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.007248 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.009079 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014659 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018830 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018819 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009367 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008755 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.006759 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.008288 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011995 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013066 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009367 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018819 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009367 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009895 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018830 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017098 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.007248 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.009079 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014659 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008755 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.006534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8689 % Double Excitation Contribution : 4.1311 % ||T1||/||T2|| : 4.8173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.687111 | | 7 2 | 1 1 | 10 | | 0.687111 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060268 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.057664 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060268 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.057664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040650 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236368 6.431913 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.236368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236366 6.431845 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.095880193939976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3305 % Double Excitation Contribution : 2.6695 % ||T1||/||T2|| : 6.0382 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 | 18 | | -0.691190 | | 7 2 | 1 1 | 10 | | 0.691190 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007149 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007149 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010863 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.011150 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010863 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.011150 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012930 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013065 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.006759 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.025271 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.016132 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006630 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009366 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.020399 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022952 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008395 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009366 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014658 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014662 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013065 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.006759 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.020399 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022952 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008395 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009366 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.025271 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.016132 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006630 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009366 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014658 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012930 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014662 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006606 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006606 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023481 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007894 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023481 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007894 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007226 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008490 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007613 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008325 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006899 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007371 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.012446 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.012293 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.012293 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010208 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010208 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006681 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.009971 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.009971 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.006587 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024565 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006681 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.006587 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007016 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009773 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024565 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023481 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007894 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023481 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007894 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.012293 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007226 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008490 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007613 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008325 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006899 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007371 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.012446 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.012293 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006681 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.009971 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006681 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010208 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010208 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.009971 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024565 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024565 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.006587 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.006587 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007016 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009773 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013065 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.008320 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.012022 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009366 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010245 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.006759 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017090 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009893 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.007235 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.009069 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014658 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018822 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018842 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009366 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008753 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.006759 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.008320 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.012022 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013065 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009366 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018842 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009366 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009893 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018822 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017090 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.007235 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.009069 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014658 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008753 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.006535 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21585 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.778870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1893875926 5.1534985482 2 0.2187709232 5.9530596444 3 0.6649313217 18.0937016669 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.142858551766381 @@ 8 2 -109.113475221245352 @@ 8 3 -108.667314822757547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3146 % Double Excitation Contribution (+/-): 0.1088 % / 0.5767 % ||T1||/||T2|| : 12.0371 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 | 18 | | 0.696280 | | 7 2 | 1 1 | 10 | | 0.696280 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003905 | | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003381 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003905 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003381 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006008 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005912 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006008 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005912 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007254 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006710 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006497 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013010 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008953 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003594 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003869 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006386 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013010 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004694 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008953 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003594 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006710 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006497 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007254 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003869 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003554 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003554 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012159 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004076 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003957 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003777 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003683 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003510 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004557 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003820 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003797 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004043 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003593 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003583 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006339 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006066 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003844 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004884 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003426 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004001 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005114 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014633 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004614 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006267 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003444 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004173 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004944 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004758 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006675 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.004886 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005097 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003985 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003544 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004671 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012245 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003957 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003777 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003683 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012159 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004076 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006066 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003510 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004557 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003820 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003797 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004043 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003593 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003583 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006339 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003844 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004884 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003426 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004001 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006267 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004944 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003444 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005114 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003985 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004173 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005097 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012245 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014633 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004614 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004758 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006675 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.004886 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003544 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004671 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005446 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006738 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004864 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004884 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004409 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005278 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003375 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003374 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005363 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005046 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004292 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004784 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007432 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009251 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005641 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004525 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003375 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003374 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006386 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004694 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004864 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005446 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006738 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004884 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004292 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005641 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005046 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009251 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005363 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004784 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007432 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004525 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004409 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.003312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7971 % Double Excitation Contribution (+/-): 0.1315 % / 1.0714 % ||T1||/||T2|| : 9.0626 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 | 18 | | 0.696388 | | 7 2 | 1 1 | 10 | | -0.696388 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.032782 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.030063 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.032782 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.030063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9047 % Double Excitation Contribution (+/-): 0.6376 % / 97.4577 % ||T1||/||T2|| : 0.1393 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 | 29 | | 0.059567 | | 8 1 | 1 3 | 7 | | -0.118308 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.681773 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.681773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.027602 Printed all double excitations greater than 0.198086 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.664931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191120 5.200632 2 0.220824 6.008923 3 0.669341 18.213707 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.669341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191060 5.199014 2 0.220757 6.007095 3 0.669177 18.209243 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.669177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191062 5.199075 2 0.220759 6.007164 3 0.669183 18.209404 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.663062834252244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3149 % Double Excitation Contribution (+/-): 0.1081 % / 0.5771 % ||T1||/||T2|| : 12.0399 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 | 18 | | 0.696197 | | 7 2 | 1 1 | 10 | | 0.696197 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003918 | | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003386 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003918 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003386 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006024 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005926 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006024 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005926 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007242 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006815 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006604 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013068 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009034 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003628 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003875 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006293 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013068 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004651 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009034 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003628 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006815 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006604 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007242 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003875 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003568 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003568 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012138 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004075 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003947 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003779 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003682 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003510 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004549 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003804 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003794 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004044 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003595 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003581 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006338 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006054 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003835 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004868 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003431 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004014 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005115 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014572 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004601 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006277 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003447 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004171 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004947 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004662 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006635 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.004873 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005089 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003982 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003551 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004669 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012224 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003947 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003779 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003682 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012138 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004075 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006054 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003510 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004549 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003804 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003794 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004044 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003595 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003581 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006338 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003835 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004868 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003431 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004014 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006277 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004947 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003447 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005115 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003982 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004171 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005089 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012224 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014572 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004601 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004662 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006635 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.004873 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003551 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004669 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005440 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006729 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004970 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004881 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004395 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005259 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003331 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003366 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005343 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005032 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004138 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004731 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007422 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009218 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005747 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004511 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003331 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003366 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006293 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004651 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004970 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005440 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006729 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004881 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004138 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005747 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005032 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009218 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005343 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004731 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007422 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004511 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004395 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8056 % Double Excitation Contribution (+/-): 0.1309 % / 1.0635 % ||T1||/||T2|| : 9.0952 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 | 18 | | 0.696338 | | 7 2 | 1 1 | 10 | | -0.696338 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.032268 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.029863 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.032268 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.029863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9403 % Double Excitation Contribution (+/-): 0.6323 % / 97.4274 % ||T1||/||T2|| : 0.1407 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 | 29 | | 0.060491 | | 8 1 | 1 3 | 7 | | -0.119269 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.681579 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.681579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.027859 Printed all double excitations greater than 0.198050 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= 0.220759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196014 5.333803 2 0.226704 6.168936 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= 0.226704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195965 5.332470 2 0.226648 6.167408 Converged root to diff. 0.000056 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.105598046002768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3171 % Double Excitation Contribution (+/-): 0.1060 % / 0.5769 % ||T1||/||T2|| : 12.0600 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 | 18 | | 0.695961 | | 7 2 | 1 1 | 10 | | 0.695961 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003963 | | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003407 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003963 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003407 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006065 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005967 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006065 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005967 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007205 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007087 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006861 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013208 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009224 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003708 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003893 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006001 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013208 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004533 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009224 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003708 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007087 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006861 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007205 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003893 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003606 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003606 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012074 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004069 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003914 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003778 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003676 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003509 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004512 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003749 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003783 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004048 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003596 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003575 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006330 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006016 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003813 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004812 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003444 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004043 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005110 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014379 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004559 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006307 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003455 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004165 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004951 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004371 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006508 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.004826 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005064 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003971 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003560 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004660 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012155 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003914 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003778 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003676 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012074 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004069 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006016 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003509 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004512 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003749 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003783 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004048 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003596 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003575 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006330 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003813 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004812 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003444 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004043 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006307 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004951 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003455 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005110 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003971 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004165 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005064 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012155 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014379 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004559 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004371 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006508 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.004826 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003560 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004660 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005418 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006699 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003638 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005231 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004873 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004341 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005198 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003342 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005277 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004992 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003717 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004564 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007385 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009113 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006006 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004455 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003342 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006001 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003638 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004533 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005231 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005418 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006699 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004873 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003717 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006006 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004992 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009113 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005277 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004564 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007385 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004455 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004341 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.003305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8326 % Double Excitation Contribution (+/-): 0.1286 % / 1.0389 % ||T1||/||T2|| : 9.2010 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 | 18 | | 0.696208 | | 7 2 | 1 1 | 10 | | -0.696208 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030786 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.029245 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030786 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.029245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021610 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196227 5.339616 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196225 5.339558 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.136020981999920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3173 % Double Excitation Contribution (+/-): 0.1059 % / 0.5768 % ||T1||/||T2|| : 12.0614 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 | 18 | | 0.695952 | | 7 2 | 1 1 | 10 | | 0.695952 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003966 | | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003409 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003966 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003409 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006066 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005969 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006066 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005969 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007202 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007097 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006871 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013213 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009231 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003712 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003892 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005986 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013213 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004529 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009231 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003712 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007097 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006871 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007202 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003892 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003607 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003607 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012072 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004069 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003912 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003777 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003676 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003510 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004511 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003747 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003782 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004048 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003596 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003574 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006330 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006015 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003812 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004810 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003446 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004044 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005109 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014371 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004558 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006310 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003455 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004165 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004950 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004360 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006503 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.004823 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005063 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003970 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003559 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004660 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012153 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003912 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003777 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003676 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012072 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004069 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006015 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003510 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004511 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003747 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003782 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004048 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003596 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003574 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006330 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003812 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004810 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003446 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004044 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006310 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004950 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003455 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005109 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003970 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004165 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005063 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012153 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014371 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004558 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004360 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006503 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.004823 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003559 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004660 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005416 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006697 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003653 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005241 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004873 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004337 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005195 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003341 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005272 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004990 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003701 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004558 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007384 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009106 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006016 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004452 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003341 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005986 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003653 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004529 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005241 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005416 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006697 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004873 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003701 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006016 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004990 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009106 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005272 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004558 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007384 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004452 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004337 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.003305 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8507009201 Total MP2 energy: -109.3313077570 Total CC2 energy: -109.3490564484 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6423056 | 17.47803 | 140969.792 | 93.51 | | ^1Ag | 2 | 0.7578758 | 20.62285 | 166334.505 | 90.00 | | ^1Ag | 3 | 0.7792808 | 21.20531 | 171032.367 | 94.26 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6088788 | 16.56844 | 133633.450 | 97.85 | | ^3Ag | 2 | 0.7167489 | 19.50373 | 157308.196 | 97.71 | | ^3Ag | 3 | 0.7644678 | 20.80223 | 167781.290 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4768366 | 12.97538 | 104653.530 | 87.93 | | ^1B3u | 2 | 0.6719925 | 18.28585 | 147485.311 | 96.47 | | ^1B3u | 3 | 0.7531540 | 20.49436 | 165298.202 | 93.09 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3925932 | 10.68300 | 86164.248 | 97.49 | | ^3B3u | 2 | 0.6467574 | 17.59916 | 141946.833 | 98.96 | | ^3B3u | 3 | 0.7444064 | 20.25633 | 163378.318 | 97.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4768366 | 12.97538 | 104653.530 | 87.93 | | ^1B2u | 2 | 0.6719925 | 18.28585 | 147485.311 | 96.47 | | ^1B2u | 3 | 0.7531540 | 20.49436 | 165298.202 | 93.09 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3925932 | 10.68300 | 86164.248 | 97.49 | | ^3B2u | 2 | 0.6467574 | 17.59916 | 141946.833 | 98.96 | | ^3B2u | 3 | 0.7444064 | 20.25633 | 163378.318 | 97.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7792803 | 21.20529 | 171032.249 | 92.54 | | ^1B1g | 2 | 0.7851696 | 21.36555 | 172324.817 | 93.32 | | ^1B1g | 3 | 1.1535336 | 31.38925 | 253171.360 | 18.07 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7707444 | 20.97302 | 169158.838 | 98.27 | | ^3B1g | 2 | 0.7851246 | 21.36433 | 172314.930 | 97.93 | | ^3B1g | 3 | 1.1558217 | 31.45151 | 253673.533 | 48.55 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2977585 | 8.10242 | 65350.426 | 97.46 | | ^1B1u | 2 | 0.4548421 | 12.37688 | 99826.303 | 96.96 | | ^1B1u | 3 | 0.6218965 | 16.92267 | 136490.507 | 94.15 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1898091 | 5.16497 | 41658.275 | 99.44 | | ^3B1u | 2 | 0.2331526 | 6.34441 | 51171.089 | 99.41 | | ^3B1u | 3 | 0.5489856 | 14.93866 | 120488.414 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2632209 | 7.16261 | 57770.316 | 94.52 | | ^1B2g | 2 | 0.6286089 | 17.10532 | 137963.695 | 97.12 | | ^1B2g | 3 | 0.8104381 | 22.05314 | 177870.613 | 94.86 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2237193 | 6.08771 | 49100.705 | 98.55 | | ^3B2g | 2 | 0.5844546 | 15.90382 | 128272.952 | 99.27 | | ^3B2g | 3 | 0.7895480 | 21.48469 | 173285.745 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2632209 | 7.16261 | 57770.316 | 94.52 | | ^1B3g | 2 | 0.6286089 | 17.10532 | 137963.695 | 97.12 | | ^1B3g | 3 | 0.8104381 | 22.05314 | 177870.613 | 94.86 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2237193 | 6.08771 | 49100.705 | 98.55 | | ^3B3g | 2 | 0.5844546 | 15.90382 | 128272.952 | 99.27 | | ^3B3g | 3 | 0.7895480 | 21.48469 | 173285.745 | 98.24 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2727647 | 7.42231 | 59864.940 | 97.89 | | ^1Au | 2 | 0.2977586 | 8.10242 | 65350.451 | 97.46 | | ^1Au | 3 | 0.9112601 | 24.79665 | 199998.478 | 94.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2331522 | 6.34440 | 51171.001 | 99.41 | | ^3Au | 2 | 0.2704073 | 7.35816 | 59347.544 | 99.22 | | ^3Au | 3 | 0.9039295 | 24.59717 | 198389.586 | 98.47 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7067508116 2 ^1Ag -108.5911806733 3 ^1Ag -108.5697756360 1 ^3Ag -108.7401776433 2 ^3Ag -108.6323075627 3 ^3Ag -108.5845886355 1 ^1B3u -108.8722198773 2 ^1B3u -108.6770639220 3 ^1B3u -108.5959024187 1 ^3B3u -108.9564632461 2 ^3B3u -108.7022990838 3 ^3B3u -108.6046500510 1 ^1B2u -108.8722198773 2 ^1B2u -108.6770639220 3 ^1B2u -108.5959024187 1 ^3B2u -108.9564632461 2 ^3B2u -108.7022990838 3 ^3B2u -108.6046500510 1 ^1B1g -108.5697761766 2 ^1B1g -108.5638868033 3 ^1B1g -108.1955228459 1 ^3B1g -108.5783120654 2 ^3B1g -108.5639318532 3 ^3B1g -108.1932347775 1 ^1B1u -109.0512979943 2 ^1B1u -108.8942143390 3 ^1B1u -108.7271599331 1 ^3B1u -109.1592473795 2 ^3B1u -109.1159038085 3 ^3B1u -108.8000708333 1 ^1B2g -109.0858355185 2 ^1B2g -108.7204475958 3 ^1B2g -108.5386182987 1 ^3B2g -109.1253371738 2 ^3B2g -108.7646018709 3 ^3B2g -108.5595084931 1 ^1B3g -109.0858355185 2 ^1B3g -108.7204475958 3 ^1B3g -108.5386182987 1 ^3B3g -109.1253371738 2 ^3B3g -108.7646018709 3 ^3B3g -108.5595084931 1 ^1Au -109.0762917073 2 ^1Au -109.0512978803 3 ^1Au -108.4377963257 1 ^3Au -109.1159042084 2 ^3Au -109.0786491370 3 ^3Au -108.4451269770 Total SCF energy: -108.8507009201 Total RSTAR energy: -109.3490564484 Total CCSD energy: -109.3000247908 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4812973 | 13.09677 | 105632.557 | 1.40 | | ^1Ag | 2 | 0.6223956 | 16.93625 | 136600.048 | 14.33 | | ^1Ag | 3 | 0.6267596 | 17.05500 | 137557.822 | 10.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6175822 | 16.80527 | 135543.621 | 98.36 | | ^3Ag | 2 | 0.6692023 | 18.20992 | 146872.930 | 53.87 | | ^3Ag | 3 | 0.7182509 | 19.54460 | 157637.853 | 95.15 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4493940 | 12.22863 | 98630.579 | 69.76 | | ^1B3u | 2 | 0.6161828 | 16.76719 | 135236.495 | 24.08 | | ^1B3u | 3 | 0.6469399 | 17.60413 | 141986.900 | 80.89 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3836729 | 10.44027 | 84206.469 | 96.86 | | ^3B3u | 2 | 0.5277513 | 14.36084 | 115828.011 | 4.47 | | ^3B3u | 3 | 0.5902543 | 16.06164 | 129545.835 | 8.46 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4493940 | 12.22863 | 98630.579 | 69.76 | | ^1B2u | 2 | 0.6161828 | 16.76719 | 135236.495 | 24.08 | | ^1B2u | 3 | 0.6469399 | 17.60413 | 141986.900 | 80.89 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3836729 | 10.44027 | 84206.469 | 96.86 | | ^3B2u | 2 | 0.5277513 | 14.36084 | 115828.011 | 4.47 | | ^3B2u | 3 | 0.5902543 | 16.06164 | 129545.835 | 8.46 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5435890 | 14.79181 | 119303.991 | 0.02 | | ^1B1g | 2 | 0.6223957 | 16.93625 | 136600.056 | 8.11 | | ^1B1g | 3 | 0.6267595 | 17.05499 | 137557.807 | 5.61 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4799834 | 13.06101 | 105344.187 | 0.47 | | ^3B1g | 2 | 0.5386484 | 14.65737 | 118219.665 | 2.05 | | ^3B1g | 3 | 0.6313357 | 17.17952 | 138562.173 | 7.15 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2637058 | 7.17580 | 57876.725 | 95.99 | | ^1B1u | 2 | 0.4487789 | 12.21189 | 98495.573 | 96.31 | | ^1B1u | 3 | 0.6352767 | 17.28676 | 139427.111 | 93.92 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1447615 | 3.93916 | 31771.478 | 99.42 | | ^3B1u | 2 | 0.1981336 | 5.39149 | 43485.292 | 99.35 | | ^3B1u | 3 | 0.5415127 | 14.73531 | 118848.308 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2548587 | 6.93506 | 55935.009 | 94.26 | | ^1B2g | 2 | 0.5967881 | 16.23943 | 130979.842 | 94.83 | | ^1B2g | 3 | 0.7366378 | 20.04493 | 161673.298 | 49.13 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2097689 | 5.70810 | 46038.961 | 98.71 | | ^3B2g | 2 | 0.5522734 | 15.02812 | 121210.001 | 98.91 | | ^3B2g | 3 | 0.7208680 | 19.61582 | 158212.244 | 51.12 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2548587 | 6.93506 | 55935.009 | 94.26 | | ^1B3g | 2 | 0.5967881 | 16.23943 | 130979.842 | 94.83 | | ^1B3g | 3 | 0.7366378 | 20.04493 | 161673.298 | 49.13 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2097689 | 5.70810 | 46038.961 | 98.71 | | ^3B3g | 2 | 0.5522734 | 15.02812 | 121210.001 | 98.91 | | ^3B3g | 3 | 0.7208680 | 19.61582 | 158212.244 | 51.12 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2434513 | 6.62465 | 53431.393 | 97.23 | | ^1Au | 2 | 0.2637058 | 7.17580 | 57876.728 | 95.99 | | ^1Au | 3 | 0.8743854 | 23.79324 | 191905.408 | 85.11 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1981334 | 5.39148 | 43485.245 | 99.35 | | ^3Au | 2 | 0.2340615 | 6.36914 | 51370.566 | 98.95 | | ^3Au | 3 | 0.7788697 | 21.19412 | 170942.140 | 3.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8187274425 2 ^1Ag -108.6776291724 3 ^1Ag -108.6732652310 1 ^3Ag -108.6824426044 2 ^3Ag -108.6308224752 3 ^3Ag -108.5817738789 1 ^1B3u -108.8506308038 2 ^1B3u -108.6838419754 3 ^1B3u -108.6530848673 1 ^3B3u -108.9163518846 2 ^3B3u -108.7722735378 3 ^3B3u -108.7097705313 1 ^1B2u -108.8506308038 2 ^1B2u -108.6838419754 3 ^1B2u -108.6530848673 1 ^3B2u -108.9163518846 2 ^3B2u -108.7722735378 3 ^3B2u -108.7097705313 1 ^1B1g -108.7564358052 2 ^1B1g -108.6776291360 3 ^1B1g -108.6732652978 1 ^3B1g -108.8200413523 2 ^3B1g -108.7613763591 3 ^3B1g -108.6686890730 1 ^1B1u -109.0363190258 2 ^1B1u -108.8512459337 3 ^1B1u -108.6647481227 1 ^3B1u -109.1552632821 2 ^3B1u -109.1018912185 3 ^3B1u -108.7585120487 1 ^1B2g -109.0451661330 2 ^1B2g -108.7032367123 3 ^1B2g -108.5633870351 1 ^3B2g -109.0902558472 2 ^3B2g -108.7477513872 3 ^3B2g -108.5791567610 1 ^1B3g -109.0451661330 2 ^1B3g -108.7032367123 3 ^1B3g -108.5633870351 1 ^3B3g -109.0902558472 2 ^3B3g -108.7477513872 3 ^3B3g -108.5791567610 1 ^1Au -109.0565734481 2 ^1Au -109.0363190100 3 ^1Au -108.4256394070 1 ^3Au -109.1018914343 2 ^3Au -109.0659632660 3 ^3Au -108.5211550863 Total SCF energy: -108.8507009201 Total RSTAR energy: -109.3000247908 Total CC3 energy: -109.3322461444 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4004957 | 10.89804 | 87898.647 | 0.90 | | ^1Ag | 2 | 0.5266508 | 14.33090 | 115586.498 | 0.39 | | ^1Ag | 3 | 0.5431177 | 14.77898 | 119200.547 | 2.94 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5728826 | 15.58893 | 125733.186 | 7.94 | | ^3Ag | 2 | 0.6081817 | 16.54947 | 133480.453 | 97.85 | | ^3Ag | 3 | 0.6985286 | 19.00793 | 153309.313 | 89.13 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4105600 | 11.17191 | 90107.514 | 41.40 | | ^1B3u | 2 | 0.5309265 | 14.44724 | 116524.895 | 40.16 | | ^1B3u | 3 | 0.5619457 | 15.29132 | 123332.820 | 15.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3753481 | 10.21374 | 82379.386 | 92.62 | | ^3B3u | 2 | 0.4281130 | 11.64955 | 93959.949 | 4.34 | | ^3B3u | 3 | 0.4795063 | 13.04803 | 105239.458 | 28.72 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4105600 | 11.17191 | 90107.514 | 41.40 | | ^1B2u | 2 | 0.5309265 | 14.44724 | 116524.895 | 40.16 | | ^1B2u | 3 | 0.5619457 | 15.29132 | 123332.820 | 15.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3753481 | 10.21374 | 82379.386 | 92.62 | | ^3B2u | 2 | 0.4281130 | 11.64955 | 93959.949 | 4.34 | | ^3B2u | 3 | 0.4795063 | 13.04803 | 105239.458 | 28.72 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4688257 | 12.75740 | 102895.353 | 0.02 | | ^1B1g | 2 | 0.5266504 | 14.33089 | 115586.393 | 0.20 | | ^1B1g | 3 | 0.5431140 | 14.77888 | 119199.739 | 1.56 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4026856 | 10.95763 | 88379.269 | 0.32 | | ^3B1g | 2 | 0.4543290 | 12.36292 | 99713.680 | 1.03 | | ^3B1g | 3 | 0.5191895 | 14.12786 | 113948.919 | 0.71 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2546780 | 6.93014 | 55895.351 | 95.87 | | ^1B1u | 2 | 0.4002447 | 10.89121 | 87843.562 | 96.33 | | ^1B1u | 3 | 0.6163597 | 16.77200 | 135275.308 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1476439 | 4.01760 | 32404.099 | 99.36 | | ^3B1u | 2 | 0.1962259 | 5.33958 | 43066.601 | 99.32 | | ^3B1u | 3 | 0.5344121 | 14.54209 | 117289.888 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2508631 | 6.82633 | 55058.081 | 92.98 | | ^1B2g | 2 | 0.5799195 | 15.78041 | 127277.622 | 91.67 | | ^1B2g | 3 | 0.6643661 | 18.07832 | 145811.502 | 32.71 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2070382 | 5.63380 | 45439.631 | 98.48 | | ^3B2g | 2 | 0.5404557 | 14.70655 | 118616.316 | 98.38 | | ^3B2g | 3 | 0.6247630 | 17.00066 | 137119.618 | 14.65 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2508631 | 6.82633 | 55058.081 | 92.98 | | ^1B3g | 2 | 0.5799195 | 15.78041 | 127277.622 | 91.67 | | ^1B3g | 3 | 0.6643661 | 18.07832 | 145811.502 | 32.71 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2070382 | 5.63380 | 45439.631 | 98.48 | | ^3B3g | 2 | 0.5404557 | 14.70655 | 118616.316 | 98.38 | | ^3B3g | 3 | 0.6247630 | 17.00066 | 137119.618 | 14.65 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2363660 | 6.43184 | 51876.329 | 97.33 | | ^1Au | 2 | 0.2546774 | 6.93012 | 55895.225 | 95.87 | | ^1Au | 3 | 0.8147853 | 22.17144 | 178824.704 | 0.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1962252 | 5.33956 | 43066.445 | 99.32 | | ^3Au | 2 | 0.2266481 | 6.16741 | 49743.507 | 98.83 | | ^3Au | 3 | 0.6691833 | 18.20940 | 146868.759 | 1.94 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9317504362 2 ^1Ag -108.8055953029 3 ^1Ag -108.7891284852 1 ^3Ag -108.7593635895 2 ^3Ag -108.7240644466 3 ^3Ag -108.6337175124 1 ^1B3u -108.9216860959 2 ^1B3u -108.8013196529 3 ^1B3u -108.7703004618 1 ^3B3u -108.9568980424 2 ^3B3u -108.9041331115 3 ^3B3u -108.8527398857 1 ^1B2u -108.9216860959 2 ^1B2u -108.8013196529 3 ^1B2u -108.7703004618 1 ^3B2u -108.9568980424 2 ^3B2u -108.9041331115 3 ^3B2u -108.8527398857 1 ^1B1g -108.8634204166 2 ^1B1g -108.8055957830 3 ^1B1g -108.7891321667 1 ^3B1g -108.9295605637 2 ^3B1g -108.8779171870 3 ^3B1g -108.8130566636 1 ^1B1u -109.0775681836 2 ^1B1u -108.9320014247 3 ^1B1u -108.7158864852 1 ^3B1u -109.1846022048 2 ^3B1u -109.1360202691 3 ^3B1u -108.7978340873 1 ^1B2g -109.0813830665 2 ^1B2g -108.7523266243 3 ^1B2g -108.6678800506 1 ^3B2g -109.1252079514 2 ^3B2g -108.7917904374 3 ^3B2g -108.7074831913 1 ^1B3g -109.0813830665 2 ^1B3g -108.7523266243 3 ^1B3g -108.6678800506 1 ^3B3g -109.1252079514 2 ^3B3g -108.7917904374 3 ^3B3g -108.7074831913 1 ^1Au -109.0958801939 2 ^1Au -109.0775687575 3 ^1Au -108.5174608349 1 ^3Au -109.1360209820 2 ^3Au -109.1055980460 3 ^3Au -108.6630628343 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12047.645 3103.328 Date and time (Linux) : Wed Oct 9 09:25:22 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 20 minutes 48 seconds Total wall time used in DALTON: 51 minutes 43 seconds Date and time (Linux) : Wed Oct 9 09:25:22 2019 Host name : nazare070.cluster