************************************************************************ *************** 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 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 1.20000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-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 1.2000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.293229 0.000000 1.000000 0.000000 IC 11.293229 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44750.62 MHz ( 1.492720 cm-1) @ Nuclear repulsion energy : 20.416666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 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 0.34 seconds Total CPU time used in HERMIT: 0.36 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 -15.682495 -1.298979 -0.508019 Huckel EHT eigenvalues for symmetry : 2 -0.619055 Huckel EHT eigenvalues for symmetry : 3 -0.619055 Huckel EHT eigenvalues for symmetry : 5 -15.681787 -0.832970 -0.273349 Huckel EHT eigenvalues for symmetry : 6 -0.398345 Huckel EHT eigenvalues for symmetry : 7 -0.398345 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:33:39 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 -108.662418975 2.30D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012174 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.883743233 4.06D-01 -2.21D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006259 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.891401200 8.69D-02 -7.66D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009667 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.892035613 1.87D-02 -6.34D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008967 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.892070542 3.27D-03 -3.49D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009118 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.892071706 3.32D-04 -1.16D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009095 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.892071714 2.66D-05 -8.38D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009098 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.892071714 3.86D-06 -6.62D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009097 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.892071714 5.02D-07 -1.56D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.892071714266 5.02D-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 -15.73721643 -1.35323408 -0.61411048 0.39228773 0.56367011 1.06162878 1.63324285 1.98469605 2.91480379 3.80574491 4.28158801 4.74647414 5.66481155 6.53864418 8.49264198 11.58156339 2 B3u -0.54911997 0.54948306 1.23385443 2.59317914 3.86351952 4.03958202 5.18036161 5.45479318 3 B2u -0.54911997 0.54948306 1.23385443 2.59317914 3.86351952 4.03958202 5.18036161 5.45479318 4 B1g 1.06162878 3.80574491 4.74647414 5 B1u -15.73566852 -0.83098193 0.38239497 0.64976885 0.85942455 1.44896130 1.79982114 2.05393609 4.42404363 4.58904160 4.80131743 5.01999036 6.22240874 9.40720545 11.91005385 13.59448892 6 B2g 0.08347545 0.67987587 1.88829949 2.95199062 4.32765324 4.97180883 5.84769818 6.24940495 7 B3g 0.08347545 0.67987587 1.88829949 2.95199062 4.32765324 4.97180883 5.84769818 6.24940495 8 Au 1.44896130 4.80131743 5.01999036 E(LUMO) : 0.08347545 au (symmetry 7) - E(HOMO) : -0.54911997 au (symmetry 2) ------------------------------------------ gap : 0.63259542 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: -108.892071714266 @ Nuclear repulsion: 20.416666666667 @ Electronic energy: -129.308738380932 @ Final gradient norm: 0.000000502384 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 0.7046 -0.0148 0.0070 0.0290 0.0425 -0.0000 -0.2763 2 N :s -0.0092 0.6150 0.2533 -0.1995 0.1180 -0.0000 -1.4307 3 N :s 0.0030 0.0019 -0.0105 -0.5654 0.0385 0.0000 0.7964 4 N :s 0.0003 -0.1066 0.1685 2.2358 0.0465 0.0000 -1.3553 5 N :pz -0.0044 -0.2603 0.6843 -0.1357 -0.0174 0.0000 0.1997 6 N :pz 0.0032 0.0304 -0.0395 -0.0691 -0.9483 -0.0000 -0.7280 7 N :pz 0.0013 0.0643 -0.0660 -0.0012 1.1957 0.0000 0.6389 8 N :dxx 0.0007 -0.0022 0.0018 -0.0612 -0.0064 0.0053 0.1044 9 N :dyy 0.0007 -0.0022 0.0018 -0.0612 -0.0064 -0.0053 0.1044 10 N :dzz 0.0010 0.0100 -0.0109 -0.0690 0.0235 0.0000 0.1061 11 N :dxx 0.0014 -0.0040 -0.0043 -0.4157 0.0387 -0.3168 0.8614 12 N :dyy 0.0014 -0.0040 -0.0043 -0.4157 0.0387 0.3168 0.8614 13 N :dzz 0.0013 0.0118 -0.0207 -0.4380 0.0252 0.0000 0.2503 14 N :fxxz -0.0002 0.0002 -0.0001 -0.0036 0.0627 0.0050 0.0376 15 N :fyyz -0.0002 0.0002 -0.0001 -0.0036 0.0627 -0.0050 0.0376 16 N :fzzz -0.0001 -0.0033 0.0030 0.0071 0.0627 -0.0000 0.0408 Orbital 8 9 10 11 12 13 1 N :s 0.5349 0.1077 -0.0000 0.0809 0.0000 -0.1302 2 N :s 2.4807 0.4841 -0.0000 0.4978 0.0000 -0.5212 3 N :s -0.4805 0.0472 0.0000 -0.2228 -0.0000 0.0962 4 N :s -0.0263 -0.3231 -0.0000 0.2806 -0.0000 0.2018 5 N :pz 0.7324 -2.8430 0.0000 -0.8219 -0.0000 -0.3363 6 N :pz -1.4755 4.1181 -0.0000 0.5581 0.0000 3.6888 7 N :pz 0.4005 0.3924 0.0000 0.0235 -0.0000 -0.5826 8 N :dxx -0.0811 -0.0121 0.0330 0.1383 -0.4103 0.1476 9 N :dyy -0.0811 -0.0121 -0.0330 0.1383 0.4103 0.1476 10 N :dzz -0.0715 0.0049 0.0000 -0.4145 -0.0000 -0.2720 11 N :dxx -0.2621 0.0471 -0.0627 -0.3094 0.1830 -0.0887 12 N :dyy -0.2621 0.0471 0.0627 -0.3094 -0.1830 -0.0887 13 N :dzz -0.8489 -0.1851 0.0000 0.1025 -0.0000 0.2387 14 N :fxxz 0.0907 -0.2094 -0.3214 -0.0779 -0.0208 -0.4722 15 N :fyyz 0.0907 -0.2094 0.3214 -0.0779 0.0208 -0.4722 16 N :fzzz 0.0804 -0.3368 -0.0000 0.0914 0.0000 -0.5926 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6172 -0.1015 0.1475 -3.1292 -0.0640 -0.0000 0.0386 2 N :px -0.0158 -1.0799 0.3002 4.7743 -0.4000 0.0000 -0.4731 3 N :px 0.0041 0.8416 -0.1364 0.4287 0.1167 0.0000 0.0548 4 N :dxz -0.0135 0.0065 0.0078 0.0123 -0.3875 -0.0000 0.7626 5 N :dxz -0.0380 0.0689 0.6087 0.0881 0.2481 0.0000 -0.3820 6 N :fxxx 0.0005 0.0754 -0.0186 -0.3325 -0.0186 -0.1413 -0.0078 7 N :fxyy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 0.4240 -0.0078 8 N :fxzz 0.0057 0.0739 -0.0063 -0.3505 0.3853 0.0000 0.2819 Orbital 8 1 N :px -0.8589 2 N :px 4.7548 3 N :px -0.2167 4 N :dxz 0.0121 5 N :dxz 0.0300 6 N :fxxx -0.7055 7 N :fxyy -0.7055 8 N :fxzz -0.5908 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6172 -0.1015 0.1475 -3.1292 -0.0640 -0.0000 0.0386 2 N :py -0.0158 -1.0799 0.3002 4.7743 -0.4000 -0.0000 -0.4731 3 N :py 0.0041 0.8416 -0.1364 0.4287 0.1167 -0.0000 0.0548 4 N :dyz -0.0135 0.0065 0.0078 0.0123 -0.3875 0.0000 0.7626 5 N :dyz -0.0380 0.0689 0.6087 0.0881 0.2481 -0.0000 -0.3820 6 N :fxxy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 0.4240 -0.0078 7 N :fyyy 0.0005 0.0754 -0.0186 -0.3325 -0.0186 -0.1413 -0.0078 8 N :fyzz 0.0057 0.0739 -0.0063 -0.3505 0.3853 0.0000 0.2819 Orbital 8 1 N :py -0.8589 2 N :py 4.7548 3 N :py -0.2167 4 N :dyz 0.0121 5 N :dyz 0.0300 6 N :fxxy -0.7055 7 N :fyyy -0.7055 8 N :fyzz -0.5908 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0106 -0.0659 0.8206 2 N :dxy 0.6336 0.1254 -0.3661 3 N :fxyz -0.0099 0.6428 0.0416 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7036 0.0027 -0.0099 -0.0427 0.0821 -0.0000 -0.1183 2 N :s -0.0133 0.6838 -0.3987 -0.0592 0.6671 -0.0000 -0.7730 3 N :s 0.0037 0.0107 -0.1511 -0.6674 0.7552 0.0000 0.9268 4 N :s -0.0024 0.0127 -2.3249 5.8844 -10.4057 -0.0000 -0.4058 5 N :pz -0.0049 0.2792 0.1750 -0.6190 -0.6220 -0.0000 -0.7687 6 N :pz 0.0085 -0.0267 0.0410 -0.1325 0.2305 0.0000 -0.7853 7 N :pz 0.0033 -0.0292 2.2370 -1.3663 4.4775 -0.0000 -0.7223 8 N :dxx 0.0008 0.0022 -0.0240 -0.0620 0.0714 0.0077 0.1078 9 N :dyy 0.0008 0.0022 -0.0240 -0.0620 0.0714 -0.0077 0.1078 10 N :dzz 0.0009 -0.0010 -0.0048 -0.0703 0.0605 0.0000 0.0903 11 N :dxx 0.0017 0.0055 -0.0723 -0.4851 0.6807 -0.4147 0.5522 12 N :dyy 0.0017 0.0055 -0.0723 -0.4851 0.6807 0.4147 0.5522 13 N :dzz 0.0003 0.0018 -0.2837 -0.5608 0.1196 0.0000 1.5893 14 N :fxxz -0.0004 0.0012 0.0075 0.0136 -0.0153 -0.0034 -0.0092 15 N :fyyz -0.0004 0.0012 0.0075 0.0136 -0.0153 0.0034 -0.0092 16 N :fzzz -0.0003 0.0009 0.0246 0.0028 0.0522 0.0000 -0.0615 Orbital 8 9 10 11 12 1 N :s 0.3736 -0.0386 -0.0365 0.0000 0.0000 2 N :s 1.9574 -0.1501 -0.3718 -0.0000 0.0000 3 N :s -0.9961 0.5332 -0.3443 0.0000 0.0000 4 N :s 7.5978 -0.4261 -2.3992 -0.0000 -0.0000 5 N :pz -0.5275 2.3062 -0.7413 -0.0000 0.0000 6 N :pz -0.0343 -3.8699 0.8549 0.0000 -0.0000 7 N :pz -2.7716 -0.8161 1.7836 -0.0000 0.0000 8 N :dxx -0.1138 0.0337 -0.1717 0.3592 -0.2182 9 N :dyy -0.1138 0.0337 -0.1717 -0.3592 0.2182 10 N :dzz -0.1158 0.0409 0.1611 0.0000 0.0000 11 N :dxx -1.1422 0.2912 0.1480 -0.1690 0.2164 12 N :dyy -1.1422 0.2912 0.1480 0.1690 -0.2164 13 N :dzz -0.1445 0.7982 -1.0466 0.0000 0.0000 14 N :fxxz -0.0242 -0.0941 0.0530 -0.1945 -0.3645 15 N :fyyz -0.0242 -0.0941 0.0530 0.1945 0.3645 16 N :fzzz -0.0549 0.2712 0.4051 0.0000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6946 -0.2393 -0.5316 -3.1999 -0.0000 -0.1311 -1.1333 2 N :px -0.1104 -1.0474 0.3696 5.1263 0.0000 -0.3616 5.3551 3 N :px 0.3406 1.5494 -0.6730 0.3022 0.0000 0.5468 -0.3518 4 N :dxz 0.0088 0.0151 -0.0339 0.0003 0.0000 0.8059 0.2729 5 N :dxz 0.0093 -0.1037 1.3535 -0.4272 -0.0000 -0.9863 -0.1748 6 N :fxxx 0.0088 0.0675 -0.0339 -0.3125 -0.1475 0.0775 -0.6763 7 N :fxyy 0.0088 0.0675 -0.0339 -0.3125 0.4426 0.0775 -0.6763 8 N :fxzz 0.0070 0.0811 -0.0638 -0.3928 -0.0000 0.3108 -0.8670 Orbital 8 1 N :px 1.5344 2 N :px -4.1550 3 N :px -0.3387 4 N :dxz 0.1407 5 N :dxz 1.0700 6 N :fxxx 0.5225 7 N :fxyy 0.5225 8 N :fxzz -0.3351 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6946 -0.2393 -0.5316 -3.1999 -0.0000 -0.1311 -1.1333 2 N :py -0.1104 -1.0474 0.3696 5.1263 -0.0000 -0.3616 5.3551 3 N :py 0.3406 1.5494 -0.6730 0.3022 0.0000 0.5468 -0.3518 4 N :dyz 0.0088 0.0151 -0.0339 0.0003 -0.0000 0.8059 0.2729 5 N :dyz 0.0093 -0.1037 1.3535 -0.4272 0.0000 -0.9863 -0.1748 6 N :fxxy 0.0088 0.0675 -0.0339 -0.3125 0.4426 0.0775 -0.6763 7 N :fyyy 0.0088 0.0675 -0.0339 -0.3125 -0.1475 0.0775 -0.6763 8 N :fyzz 0.0070 0.0811 -0.0638 -0.3928 -0.0000 0.3108 -0.8670 Orbital 8 1 N :py 1.5344 2 N :py -4.1550 3 N :py -0.3387 4 N :dyz 0.1407 5 N :dyz 1.0700 6 N :fxxy 0.5225 7 N :fyyy 0.5225 8 N :fyzz -0.3351 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0155 -0.7183 0.4364 2 N :dxy 0.8293 0.3380 -0.4329 3 N :fxyz 0.0068 0.3889 0.7290 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 : -109.3522548755734647 Iter. 1: Coupled cluster CC2 energy : -109.3515724121893413 Iter. 2: Coupled cluster CC2 energy : -109.3640260387540621 Iter. 3: Coupled cluster CC2 energy : -109.3667024671259895 Iter. 4: Coupled cluster CC2 energy : -109.3666220356666656 Iter. 5: Coupled cluster CC2 energy : -109.3666275454175576 Iter. 6: Coupled cluster CC2 energy : -109.3666332061613957 Iter. 7: Coupled cluster CC2 energy : -109.3666335377585597 Iter. 8: Coupled cluster CC2 energy : -109.3666334482600178 Iter. 9: Coupled cluster CC2 energy : -109.3666333775845061 Iter. 10: Coupled cluster CC2 energy : -109.3666333831404671 CC2 energy converged to within 0.10D-07 is -109.366633383140 Final 2-norm of the CC vector function: 3.35102064D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8920717143 Total MP2 energy: -109.3522548756 Total CC2 energy: -109.3666333831 +--------------------------------------------+ ! 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. 40 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6476414043 17.6232190840 2 0.7762422873 21.1226271190 3 0.7867396708 21.4082754565 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.718991978793653 @@ 1 2 -108.590391095866295 @@ 1 3 -108.579893712299622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7874 % Double Excitation Contribution : 6.2126 % ||T1||/||T2|| : 3.8854 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 | | 0.958305 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.111964 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.111964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193688 Printed all double excitations greater than 0.049850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6191 % Double Excitation Contribution : 8.3809 % ||T1||/||T2|| : 3.3063 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 | | -0.305662 | | 3 3 | 1 1 | 47 | | -0.305662 | | 5 5 | 1 2 | 68 | | 0.837700 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | -0.063599 | | 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | 0.059466 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.125305 | | 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | 0.059466 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.125305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.191436 Printed all double excitations greater than 0.057900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6835 % Double Excitation Contribution : 7.3165 % ||T1||/||T2|| : 3.5592 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 | | -0.806331 | | 2 2 | 1 1 | 40 | | 0.305724 | | 3 3 | 1 1 | 47 | | 0.305724 | | 5 5 | 1 2 | 68 | | 0.277655 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.089635 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.089635 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.099597 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.099597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192545 Printed all double excitations greater than 0.054098 -------------------------- 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. 40 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6118348689 16.6488736898 2 0.7338619325 19.9693990027 3 0.7718203951 21.0023013135 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.754798514274455 @@ 1 2 -108.632771450626990 @@ 1 3 -108.594812987990608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0001 % Double Excitation Contribution (+/-): 0.7153 % / 1.2845 % ||T1||/||T2|| : 7.0002 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 | | 0.970322 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.039839 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.039839 | | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.032194 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052759 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197990 Printed all double excitations greater than 0.028283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2783 % Double Excitation Contribution (+/-): 0.6890 % / 1.0327 % ||T1||/||T2|| : 7.5553 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 | | -0.340305 | | 2 2 | 1 1 | 40 | | -0.413774 | | 3 3 | 1 1 | 47 | | -0.413774 | | 5 5 | 1 2 | 68 | | -0.689345 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.032650 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.042878 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.032650 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.042878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6266 % Double Excitation Contribution (+/-): 0.5282 % / 0.8452 % ||T1||/||T2|| : 8.4742 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 | | -0.585519 | | 2 2 | 1 1 | 40 | | 0.508186 | | 3 3 | 1 1 | 47 | | 0.508186 | | 5 5 | 1 2 | 68 | | -0.322193 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.036742 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.024289 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.024289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.023438 ******************************************************************************* -------------------------- 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 0.4845540277 13.1853858178 2 0.6793179270 18.4851811134 3 0.7548702036 20.5410631387 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.882079355457918 @@ 2 2 -108.687315456098801 @@ 2 3 -108.611763179545079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2626 % Double Excitation Contribution : 10.7374 % ||T1||/||T2|| : 2.8833 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 | | 0.931436 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.188700 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.152320 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.086582 | | 2 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.073741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188958 Printed all double excitations greater than 0.065536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6462 % Double Excitation Contribution : 3.3538 % ||T1||/||T2|| : 5.3682 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 | | 0.980250 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.068090 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.048213 | | 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.040563 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.044361 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.047856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196618 Printed all double excitations greater than 0.036627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5737 % Double Excitation Contribution : 6.4263 % ||T1||/||T2|| : 3.8159 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 | | -0.959257 | +-----------------------------------------------------------------------------+ | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.073986 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.062473 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.100999 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.100082 | | 2 1 5 5 | 6 3 1 2 | 47 74 | 9892 | 0.057771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193467 Printed all double excitations greater than 0.050700 ******************************************************************************* -------------------------- 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 0.3969711169 10.8021335814 2 0.6537081511 17.7883036600 3 0.7466383442 20.3170628486 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.969662266270618 @@ 2 2 -108.712925232067533 @@ 2 3 -108.619995038989629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7719 % Double Excitation Contribution (+/-): 0.5715 % / 1.6566 % ||T1||/||T2|| : 6.6244 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 | | 0.974454 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.030512 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.051232 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.050869 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.067714 | | 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.034124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0115 % Double Excitation Contribution (+/-): 0.3098 % / 0.6787 % ||T1||/||T2|| : 10.0081 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 | | 0.974427 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023350 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.021117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6402 % Double Excitation Contribution (+/-): 0.7103 % / 1.6495 % ||T1||/||T2|| : 6.4325 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 | | -0.969652 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.036466 | | 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.038192 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.035137 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.036466 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.049042 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.049904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030723 ******************************************************************************* -------------------------- 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 0.4845540277 13.1853858178 2 0.6793179270 18.4851811134 3 0.7548702036 20.5410631387 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.882079355457918 @@ 3 2 -108.687315456098801 @@ 3 3 -108.611763179545079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2626 % Double Excitation Contribution : 10.7374 % ||T1||/||T2|| : 2.8833 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 | | 0.931436 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.086582 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.152320 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.188700 | | 3 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.073741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188958 Printed all double excitations greater than 0.065536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6462 % Double Excitation Contribution : 3.3538 % ||T1||/||T2|| : 5.3682 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 | | 0.980250 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.048213 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.068090 | | 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.040563 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.044361 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.047856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196618 Printed all double excitations greater than 0.036627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5737 % Double Excitation Contribution : 6.4263 % ||T1||/||T2|| : 3.8159 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 | | -0.959257 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.062473 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.073986 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.100082 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.100999 | | 3 1 5 5 | 6 3 1 2 | 47 74 | 9892 | 0.057771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193467 Printed all double excitations greater than 0.050700 ******************************************************************************* -------------------------- 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 0.3969711169 10.8021335814 2 0.6537081511 17.7883036600 3 0.7466383442 20.3170628486 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.969662266270618 @@ 3 2 -108.712925232067533 @@ 3 3 -108.619995038989614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7719 % Double Excitation Contribution (+/-): 0.5715 % / 1.6566 % ||T1||/||T2|| : 6.6244 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 | | 0.974454 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.067714 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.051232 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.030512 | | 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.034124 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.050869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.029853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0115 % Double Excitation Contribution (+/-): 0.3098 % / 0.6787 % ||T1||/||T2|| : 10.0081 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 | | 0.974427 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023350 | | 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.021117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6402 % Double Excitation Contribution (+/-): 0.7103 % / 1.6495 % ||T1||/||T2|| : 6.4325 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 | | -0.969652 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.036466 | | 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.038192 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.035137 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.036466 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.049904 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.049042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030723 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 10 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 0.7871175495 21.4185580575 2 0.7926299404 21.5685578449 3 1.2073967005 32.8549355120 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.579515833653858 @@ 4 2 -108.574003442728142 @@ 4 3 -108.159236682609858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1861 % Double Excitation Contribution : 5.8139 % ||T1||/||T2|| : 4.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.684538 | | 3 2 | 1 1 | 10 | | 0.684501 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.072214 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.051216 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.061199 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.060915 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.072218 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.061203 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.060922 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.051221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194099 Printed all double excitations greater than 0.048224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7824 % Double Excitation Contribution : 5.2176 % ||T1||/||T2|| : 4.2622 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 | | 0.686788 | | 3 2 | 1 1 | 10 | | -0.686757 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.061801 | | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.051669 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.061802 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.055080 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.061806 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.061805 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.055080 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.051670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194713 Printed all double excitations greater than 0.045684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5731 % Double Excitation Contribution : 11.4269 % ||T1||/||T2|| : 2.7841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | -0.934671 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.182292 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.089154 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.078240 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.089160 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.078244 | | 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | -0.094823 | | 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | -0.094823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.188227 Printed all double excitations greater than 0.067607 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no. 10 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 0.7773107163 21.1517005510 2 0.7927561500 21.5719921817 3 1.2031126829 32.7383614628 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.589322666867488 @@ 4 2 -108.573877233168901 @@ 4 3 -108.163520700221596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6201 % Double Excitation Contribution (+/-): 0.2357 % / 1.1443 % ||T1||/||T2|| : 8.4539 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 | | 0.700450 | | 3 2 | 1 1 | 10 | | 0.700441 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.030406 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.024991 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.027678 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.030407 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.024992 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.027678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3722 % Double Excitation Contribution (+/-): 0.2453 % / 1.3825 % ||T1||/||T2|| : 7.7739 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 | | -0.699644 | | 3 2 | 1 1 | 10 | | 0.699673 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.037154 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.025855 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.031300 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.037155 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.025857 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.031299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.025517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2831 % Double Excitation Contribution (+/-): 0.5482 % / 4.1687 % ||T1||/||T2|| : 4.4945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.943759 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.092048 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.078624 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.092060 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.078627 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.046081 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.046081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043437 ******************************************************************************* -------------------------- 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 0.3150063700 8.5717593629 2 0.4846574230 13.1881993484 3 0.6381911271 17.3660639595 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.051627013130513 @@ 5 2 -108.881975960104313 @@ 5 3 -108.728442256018525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5553 % Double Excitation Contribution : 2.4447 % ||T1||/||T2|| : 6.3170 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 | | 0.691959 | | 7 3 | 1 1 | 51 | | -0.691959 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.035064 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.035064 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.035542 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.035542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1037 % Double Excitation Contribution : 2.8963 % ||T1||/||T2|| : 5.7902 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 | | -0.248324 | | 5 1 | 2 3 | 30 | | 0.274028 | | 6 2 | 1 1 | 43 | | 0.625390 | | 7 3 | 1 1 | 51 | | 0.625390 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.034472 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.034472 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.036376 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.036376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2361 % Double Excitation Contribution : 5.7639 % ||T1||/||T2|| : 4.0434 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 | | 0.936500 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.058613 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.065538 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.101265 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.101265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.194151 Printed all double excitations greater than 0.048016 ******************************************************************************* -------------------------- 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 0.2089384619 5.6855047623 2 0.2518125476 6.8521679822 3 0.5877137361 15.9925042781 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.157694921264735 @@ 5 2 -109.114820835518245 @@ 5 3 -108.778919647054849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4607 % Double Excitation Contribution (+/-): 0.1794 % / 0.3598 % ||T1||/||T2|| : 13.5805 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 | | 0.691487 | | 7 3 | 1 1 | 51 | | 0.691487 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003511 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005694 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005780 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003287 | | 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | -0.003097 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003167 | | 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | -0.003097 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.003167 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005694 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005780 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003287 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003511 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003505 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003505 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011112 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.006196 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004079 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.002978 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004471 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.002985 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013170 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006114 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004093 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003804 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003863 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004526 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003069 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.002985 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003804 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003863 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004526 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003393 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.007662 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.011112 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009344 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.002950 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.002978 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004703 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003315 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011525 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006196 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004459 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004079 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013170 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.006114 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004093 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003069 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004471 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004103 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003543 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004103 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003543 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009352 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003535 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009352 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003535 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004705 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003960 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003213 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003258 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.002997 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005000 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004705 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.003322 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004061 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006758 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003751 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003208 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007362 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003846 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004595 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.004015 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009423 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008006 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003208 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003695 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009423 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009352 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003535 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009352 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003535 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003960 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003213 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003258 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002997 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005000 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004705 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004705 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009423 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.003322 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004061 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006758 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003751 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008006 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009423 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003208 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003208 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007362 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003846 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004595 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004015 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003695 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.002985 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.002985 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007662 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011525 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004459 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009344 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.002950 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004703 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003393 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.002937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4290 % Double Excitation Contribution (+/-): 0.1387 % / 0.4323 % ||T1||/||T2|| : 13.1960 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 | | -0.694412 | | 7 3 | 1 1 | 51 | | 0.694412 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003169 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.005601 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.006047 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | 0.003259 | | 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | 0.003050 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003321 | | 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | -0.003050 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.003321 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005601 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006047 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003259 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003169 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003544 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003544 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008405 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013564 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004745 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011156 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003330 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005331 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004314 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003138 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013472 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | 0.006295 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004114 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003632 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004074 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004696 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003197 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003807 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003985 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003138 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003632 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004074 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004696 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003807 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.010508 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.008405 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011156 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003285 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003330 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005331 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003985 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007440 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013564 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004375 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004745 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013472 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.006295 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004114 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003197 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004314 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003759 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003475 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003759 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003475 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003043 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009323 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003550 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.003662 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004133 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003327 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003296 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005004 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004365 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.003484 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.004075 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.006981 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003858 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003828 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003142 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | -0.004168 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003863 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008232 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003861 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.005069 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004352 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009100 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003911 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003650 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.003662 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003043 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009323 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003550 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004133 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003327 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003296 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005004 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004365 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003911 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.003484 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003863 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004075 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006981 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | 0.004168 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003858 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003828 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009100 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003142 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008232 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003861 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005069 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004352 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003650 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004857 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004716 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.003673 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004663 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004834 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004857 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004716 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010508 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007440 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004375 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003285 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.003673 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004663 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.003023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2344 % Double Excitation Contribution (+/-): 0.5975 % / 1.1680 % ||T1||/||T2|| : 7.4591 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 | | 0.937214 | | 5 1 | 2 3 | 30 | | -0.241078 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.048813 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.048813 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.037109 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.037109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026575 ******************************************************************************* -------------------------- 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 0.2784406070 7.5767543378 2 0.6698459719 18.2274361025 3 0.8484500185 23.0874994364 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.088192776099859 @@ 6 2 -108.696787411252274 @@ 6 3 -108.518183364637054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6969 % Double Excitation Contribution : 5.3031 % ||T1||/||T2|| : 4.2257 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 | | 0.962033 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064521 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.122284 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.100156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8855 % Double Excitation Contribution : 3.1145 % ||T1||/||T2|| : 5.5775 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 | | 0.941979 | | 5 2 | 2 1 | 26 | | -0.201740 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.040879 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.047898 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.039028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3043 % Double Excitation Contribution : 4.6957 % ||T1||/||T2|| : 4.5051 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 | | 0.227339 | | 5 2 | 2 1 | 26 | | 0.907953 | | 5 2 | 3 1 | 27 | | 0.238636 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.047429 | | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.084555 | | 1 1 5 2 | 10 11 1 1 | 68 32 | 2672 | -0.071792 | | 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | -0.045838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195248 Printed all double excitations greater than 0.043339 ******************************************************************************* -------------------------- 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 0.2373662831 6.4590651272 2 0.6315450219 17.1852142380 3 0.8184908000 22.2722676312 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.129267100068873 @@ 6 2 -108.735088361195352 @@ 6 3 -108.548142583138585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6103 % Double Excitation Contribution (+/-): 0.4261 % / 0.9636 % ||T1||/||T2|| : 8.4235 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 | | 0.980447 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.037585 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.048947 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.037465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2102 % Double Excitation Contribution (+/-): 0.2047 % / 0.5851 % ||T1||/||T2|| : 11.2077 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 | | 0.903339 | | 5 2 | 2 1 | 26 | | -0.295459 | | 5 2 | 3 1 | 27 | | -0.249833 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.018241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3971 % Double Excitation Contribution (+/-): 0.4435 % / 1.1593 % ||T1||/||T2|| : 7.8351 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 | | 0.342633 | | 5 2 | 2 1 | 26 | | 0.770286 | | 5 2 | 3 1 | 27 | | 0.208148 | | 6 1 | 1 2 | 9 | | 0.345240 | | 6 1 | 2 3 | 18 | | 0.312511 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.030354 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.027802 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.027435 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.032589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025321 ******************************************************************************* -------------------------- 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 0.2784406070 7.5767543378 2 0.6698459719 18.2274361025 3 0.8484500185 23.0874994364 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.088192776099859 @@ 7 2 -108.696787411252259 @@ 7 3 -108.518183364637039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6969 % Double Excitation Contribution : 5.3031 % ||T1||/||T2|| : 4.2257 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 | | 0.962033 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064521 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.100156 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.122284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194625 Printed all double excitations greater than 0.046057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8855 % Double Excitation Contribution : 3.1145 % ||T1||/||T2|| : 5.5775 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 | | 0.941979 | | 5 3 | 2 1 | 29 | | -0.201740 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.040879 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.039028 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.047898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3043 % Double Excitation Contribution : 4.6957 % ||T1||/||T2|| : 4.5051 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 | | 0.227339 | | 5 3 | 2 1 | 29 | | 0.907953 | | 5 3 | 3 1 | 30 | | 0.238636 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.047429 | | 1 1 5 3 | 9 3 1 1 | 67 27 | 2251 | -0.071792 | | 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | -0.045838 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.084555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195248 Printed all double excitations greater than 0.043339 ******************************************************************************* -------------------------- 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 0.2373662831 6.4590651272 2 0.6315450219 17.1852142380 3 0.8184908000 22.2722676312 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.129267100068873 @@ 7 2 -108.735088361195352 @@ 7 3 -108.548142583138571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6103 % Double Excitation Contribution (+/-): 0.4261 % / 0.9636 % ||T1||/||T2|| : 8.4235 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 | | 0.980447 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.037465 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.048947 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.037585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023577 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2102 % Double Excitation Contribution (+/-): 0.2047 % / 0.5851 % ||T1||/||T2|| : 11.2077 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 | | 0.903339 | | 5 3 | 2 1 | 29 | | -0.295459 | | 5 3 | 3 1 | 30 | | -0.249833 | +-----------------------------------------------------------------------------+ | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.018241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199209 Printed all double excitations greater than 0.017774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3971 % Double Excitation Contribution (+/-): 0.4435 % / 1.1593 % ||T1||/||T2|| : 7.8351 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 | | 0.342633 | | 5 3 | 2 1 | 29 | | 0.770286 | | 5 3 | 3 1 | 30 | | 0.208148 | | 7 1 | 1 2 | 9 | | 0.345240 | | 7 1 | 2 3 | 18 | | 0.312511 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.030354 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.032589 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.027802 | | 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.027435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025321 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2910088442 7.9187534683 2 0.3150062982 8.5717574083 3 0.9239252359 25.1412845750 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.075624538931407 @@ 8 2 -109.051627084961282 @@ 8 3 -108.442708147254862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9629 % Double Excitation Contribution : 2.0371 % ||T1||/||T2|| : 6.9347 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 | | 0.691840 | | 7 2 | 1 1 | 10 | | -0.691833 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.006346 | | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007088 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.006346 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007089 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.011174 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.012295 | | 5 3 1 2 | 13 2 1 1 | 13 11 | 853 | 0.006467 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.011174 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.012295 | | 5 3 1 2 | 6 2 2 1 | 20 11 | 860 | -0.006467 | | 5 3 1 2 | 12 2 3 1 | 40 11 | 880 | 0.006002 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006759 | | 5 3 1 2 | 14 3 1 1 | 14 12 | 938 | 0.005842 | | 5 3 1 2 | 7 3 2 1 | 21 12 | 945 | -0.005842 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011620 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.007296 | | 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | -0.006492 | | 6 3 2 2 | 5 2 1 1 | 47 11 | 887 | -0.006002 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006759 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.009547 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.023455 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.019832 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | -0.008567 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.007375 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.019947 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.024205 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.009649 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.007375 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.009810 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012365 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.006519 | | 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | 0.006305 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.009548 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.019946 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.024204 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.009648 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.007375 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.023456 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.019833 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | 0.008567 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.007375 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.009809 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011620 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.007295 | | 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | 0.006492 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012365 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.006520 | | 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | -0.006305 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.007607 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.007083 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.007607 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.007083 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.019695 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.007256 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.019696 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.007257 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.008656 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.005804 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.006715 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.006203 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.010357 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.009662 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.009662 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007720 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007720 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006000 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.008463 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.008463 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.006442 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.019513 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006000 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.006442 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.007515 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.019513 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.019695 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.007257 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.019695 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.007257 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.009662 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.008656 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.005804 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.006715 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.006203 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.010357 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.009662 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006000 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.008463 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006000 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007720 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007720 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.008463 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.019514 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.019514 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.006442 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.006442 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.007515 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.009547 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.006934 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.007375 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009761 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.013568 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.009017 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.005907 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.009810 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.014313 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.011306 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.007375 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.007516 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.006934 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.009547 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.007375 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.011306 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.007375 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.009017 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.014313 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.013568 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.005907 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.009810 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.007516 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.005709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5554 % Double Excitation Contribution : 2.4446 % ||T1||/||T2|| : 6.3171 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 | | 0.691958 | | 7 2 | 1 1 | 10 | | 0.691961 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.035540 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.035540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5256 % Double Excitation Contribution : 5.4744 % ||T1||/||T2|| : 4.1553 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 | | 0.680389 | | 7 2 | 2 1 | 11 | | 0.680461 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.062464 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.074165 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.074173 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.062457 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.052821 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.052814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194449 Printed all double excitations greater than 0.046795 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2518122903 6.8521609803 2 0.2888866915 7.8610067549 3 0.9159098466 24.9231747377 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.114821092834418 @@ 8 2 -109.077746691665340 @@ 8 3 -108.450723536533118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4290 % Double Excitation Contribution (+/-): 0.1387 % / 0.4323 % ||T1||/||T2|| : 13.1961 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 | | 0.694412 | | 7 2 | 1 1 | 10 | | 0.694414 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003169 | | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003543 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003169 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | 0.003544 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005602 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.006047 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003260 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005601 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.006047 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003260 | | 5 3 1 2 | 12 2 3 1 | 40 11 | (-) 880 | -0.003050 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.003321 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006010 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003464 | | 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003237 | | 6 3 2 2 | 5 2 1 1 | 47 11 | (-) 887 | -0.003050 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.003321 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003139 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.009944 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.009116 | | 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.004249 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011933 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.010742 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004611 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004423 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003064 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003138 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010508 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011934 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.007439 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.010742 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004375 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004611 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.009944 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.009116 | | 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004250 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006011 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003285 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003464 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003237 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004423 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003064 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003759 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003475 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003759 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003475 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009323 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003550 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003043 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003662 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004133 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003327 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003296 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005004 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004365 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.003484 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003863 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008232 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.004075 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006981 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.003857 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003911 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004167 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003860 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005068 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.004351 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004663 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003828 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003142 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003650 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009100 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003043 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003662 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009323 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003550 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004365 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004132 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003327 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003296 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005004 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.003484 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.004075 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006981 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004167 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.003857 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003863 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003828 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003911 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004663 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009100 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003142 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008231 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003861 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005069 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.004351 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003650 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004857 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004715 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003376 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.003673 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004073 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004696 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004954 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004314 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004379 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004834 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006922 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003893 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003632 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010507 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.007439 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003376 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004375 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004857 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004715 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.003673 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004379 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003893 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004314 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006922 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003285 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004955 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004834 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003632 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004073 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.003023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2452 % Double Excitation Contribution (+/-): 0.1697 % / 0.5851 % ||T1||/||T2|| : 11.4668 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 | | -0.696244 | | 7 2 | 1 1 | 10 | | 0.696271 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.017706 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.017706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5647 % Double Excitation Contribution (+/-): 0.2807 % / 1.1547 % ||T1||/||T2|| : 8.2867 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 | | 0.691230 | | 7 2 | 2 1 | 11 | | 0.691276 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.026327 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.032119 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.032121 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.026326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.023961 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 : -109.3666333831404671 Iter. 1: Coupled cluster CCSD energy : -109.3029730206839503 Iter. 2: Coupled cluster CCSD energy : -109.3241292187475580 Iter. 3: Coupled cluster CCSD energy : -109.3277414030462467 Iter. 4: Coupled cluster CCSD energy : -109.3296399838242792 Iter. 5: Coupled cluster CCSD energy : -109.3299772997630015 Iter. 6: Coupled cluster CCSD energy : -109.3300373185127512 Iter. 7: Coupled cluster CCSD energy : -109.3300531813159751 Iter. 8: Coupled cluster CCSD energy : -109.3300553840759619 Iter. 9: Coupled cluster CCSD energy : -109.3300552098524747 Iter. 10: Coupled cluster CCSD energy : -109.3300553172041845 Iter. 11: Coupled cluster CCSD energy : -109.3300552880857310 Iter. 12: Coupled cluster CCSD energy : -109.3300553205243517 Iter. 13: Coupled cluster CCSD energy : -109.3300553135491526 CCSD energy converged to within 0.10D-07 is -109.330055313549 Final 2-norm of the CC vector function: 7.84534648D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8920717143 Total RSTAR energy: -109.3666333831 Total CCSD energy: -109.3300553135 +--------------------------------------------+ ! 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 0.5359906325 14.5850470344 2 0.6548424941 17.8191707028 3 0.7037658307 19.1504424141 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.794064681030875 @@ 1 2 -108.675212819490682 @@ 1 3 -108.626289482807806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7851 % Double Excitation Contribution : 98.2149 % ||T1||/||T2|| : 0.1348 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 | | -0.033667 | | 2 2 | 1 1 | 40 | | 0.078527 | | 2 2 | 2 1 | 41 | | -0.028058 | | 3 3 | 1 1 | 47 | | 0.078527 | | 3 3 | 2 1 | 48 | | -0.028058 | | 5 5 | 1 2 | 68 | | -0.041686 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.375488 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.375488 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.760693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.026722 Printed all double excitations greater than 0.198207 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9620 % Double Excitation Contribution : 9.0380 % ||T1||/||T2|| : 3.1724 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 | | 0.942353 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.092777 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.092777 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.091508 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.091508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.190748 Printed all double excitations greater than 0.060127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0337 % Double Excitation Contribution : 92.9663 % ||T1||/||T2|| : 0.2751 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 | | -0.101647 | | 1 1 | 2 3 | 28 | | 0.100868 | | 2 2 | 1 1 | 40 | | -0.137777 | | 3 3 | 1 1 | 47 | | -0.137777 | | 5 5 | 1 2 | 68 | | 0.095993 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.275943 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.238723 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.275943 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.529637 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.268664 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.529637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.053042 Printed all double excitations greater than 0.192838 -------------------------- 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 0.6196797880 16.8623447979 2 0.7099851505 19.3196787124 3 0.7420482003 20.1921586803 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.710375525566377 @@ 1 2 -108.620070163093771 @@ 1 3 -108.588007113263998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3788 % Double Excitation Contribution (+/-): 0.3413 % / 1.2799 % ||T1||/||T2|| : 7.7900 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 | | 0.965978 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.026080 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045370 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198372 Printed all double excitations greater than 0.025465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9100 % Double Excitation Contribution (+/-): 12.3973 % / 1.6927 % ||T1||/||T2|| : 2.4693 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 | | -0.588860 | | 3 3 | 1 1 | 47 | | -0.588860 | | 5 5 | 1 2 | 68 | | -0.300390 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.338329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.185375 Printed all double excitations greater than 0.075073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9585 % Double Excitation Contribution (+/-): 4.7493 % / 2.2921 % ||T1||/||T2|| : 3.6334 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 | | -0.549479 | | 5 5 | 1 2 | 68 | | -0.744817 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.201852 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.059891 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.059891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.192830 Printed all double excitations greater than 0.053072 ******************************************************************************* -------------------------- 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 0.4618419758 12.5673594470 2 0.6564479134 17.8628563843 3 0.6616350760 18.0040062590 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.868213337777149 @@ 2 2 -108.673607400189425 @@ 2 3 -108.668420237580591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2191 % Double Excitation Contribution : 24.7809 % ||T1||/||T2|| : 1.7422 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 | | 0.854089 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.362497 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.163287 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.099944 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.194766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.173458 Printed all double excitations greater than 0.099561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2123 % Double Excitation Contribution : 44.7877 % ||T1||/||T2|| : 1.1103 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 | | 0.662781 | | 6 5 | 1 2 | 46 | | -0.308194 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.413521 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.452722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.148610 Printed all double excitations greater than 0.133847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0330 % Double Excitation Contribution : 22.9670 % ||T1||/||T2|| : 1.8314 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 | | 0.856861 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.174732 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.207156 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.319687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.175537 Printed all double excitations greater than 0.095848 ******************************************************************************* -------------------------- 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 0.3891703622 10.5898642494 2 0.5733196932 15.6008224458 3 0.6340855185 17.2543446656 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.940884951334141 @@ 2 2 -108.756735620385726 @@ 2 3 -108.695969795058701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2198 % Double Excitation Contribution (+/-): 0.2068 % / 2.5734 % ||T1||/||T2|| : 5.9134 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 | | 0.970139 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.034693 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.047561 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.094853 | | 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.034387 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.056315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197200 Printed all double excitations greater than 0.033348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1077 % Double Excitation Contribution (+/-): 14.3733 % / 79.5191 % ||T1||/||T2|| : 0.2550 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 | | -0.106043 | | 2 1 | 1 3 | 15 | | 0.199725 | | 2 1 | 2 3 | 16 | | -0.053314 | | 6 5 | 1 2 | 46 | | 0.049717 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.583066 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.363980 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.625239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.049427 Printed all double excitations greater than 0.193796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3730 % Double Excitation Contribution (+/-): 1.4387 % / 3.1884 % ||T1||/||T2|| : 4.5401 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 | | 0.964474 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.106474 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.114465 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.079145 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.047213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043021 ******************************************************************************* -------------------------- 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 0.4618419758 12.5673594470 2 0.6564479134 17.8628563843 3 0.6616350760 18.0040062590 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.868213337777149 @@ 3 2 -108.673607400189425 @@ 3 3 -108.668420237580591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2191 % Double Excitation Contribution : 24.7809 % ||T1||/||T2|| : 1.7422 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 | | 0.854089 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.099944 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.163287 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.362497 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.194766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.173458 Printed all double excitations greater than 0.099561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.2123 % Double Excitation Contribution : 44.7877 % ||T1||/||T2|| : 1.1103 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 | | 0.662781 | | 7 5 | 1 2 | 46 | | -0.308194 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.413521 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.452722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.148610 Printed all double excitations greater than 0.133847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0330 % Double Excitation Contribution : 22.9670 % ||T1||/||T2|| : 1.8314 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 | | 0.856861 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.174732 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.319687 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.207156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.175537 Printed all double excitations greater than 0.095848 ******************************************************************************* -------------------------- 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 0.3891703622 10.5898642494 2 0.5733196932 15.6008224458 3 0.6340855185 17.2543446656 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.940884951334141 @@ 3 2 -108.756735620385726 @@ 3 3 -108.695969795058701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2198 % Double Excitation Contribution (+/-): 0.2068 % / 2.5734 % ||T1||/||T2|| : 5.9134 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 | | 0.970139 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.094853 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.047561 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.034693 | | 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.034387 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.056315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197200 Printed all double excitations greater than 0.033348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1077 % Double Excitation Contribution (+/-): 14.3733 % / 79.5191 % ||T1||/||T2|| : 0.2550 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 | | -0.106043 | | 3 1 | 1 3 | 15 | | 0.199725 | | 3 1 | 2 3 | 16 | | -0.053314 | | 7 5 | 1 2 | 46 | | 0.049717 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.583066 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.363980 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.625239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.049427 Printed all double excitations greater than 0.193796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3730 % Double Excitation Contribution (+/-): 1.4387 % / 3.1884 % ||T1||/||T2|| : 4.5401 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 | | 0.964474 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.114465 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.106474 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.047213 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.079145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043021 ******************************************************************************* -------------------------- 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 0.5991845055 16.3046397912 2 0.6732413719 18.3198296382 3 0.6818237773 18.5533687665 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.730870808070634 @@ 4 2 -108.656813941599978 @@ 4 3 -108.648231536291220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0212 % Double Excitation Contribution : 99.9788 % ||T1||/||T2|| : 0.0146 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 | | 0.010288 | | 3 2 | 5 1 | 14 | | -0.010288 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.486802 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.486799 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.486798 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.486802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.002910 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9600 % Double Excitation Contribution : 80.0400 % ||T1||/||T2|| : 0.4994 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 | | -0.307766 | | 3 2 | 1 1 | 10 | | -0.307766 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.260237 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.530370 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.222262 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.530370 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.222262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.089353 Printed all double excitations greater than 0.178930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3112 % Double Excitation Contribution : 98.6888 % ||T1||/||T2|| : 0.1153 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 | | -0.078289 | | 3 2 | 1 1 | 10 | | -0.078289 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.318800 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.592562 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.318800 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.592562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.022901 Printed all double excitations greater than 0.198685 ******************************************************************************* -------------------------- 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 0.5351210587 14.5613847283 2 0.5934373461 16.1482516306 3 0.6669501500 18.1486367816 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.794934254807657 @@ 4 2 -108.736617967400065 @@ 4 3 -108.663105163510423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6565 % Double Excitation Contribution (+/-): 0.0817 % / 99.2618 % ||T1||/||T2|| : 0.0813 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 | | -0.054414 | | 3 2 | 1 1 | 10 | | -0.054414 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.492183 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.472462 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.492183 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.472462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.016205 Printed all double excitations greater than 0.199342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1300 % Double Excitation Contribution (+/-): 0.2078 % / 96.6622 % ||T1||/||T2|| : 0.1798 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 | | 0.120978 | | 3 2 | 1 1 | 10 | | -0.120978 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.503496 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.449096 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.503496 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.449096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.035384 Printed all double excitations greater than 0.196845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0210 % Double Excitation Contribution (+/-): 0.7731 % / 97.2060 % ||T1||/||T2|| : 0.1436 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 | | 0.096908 | | 3 2 | 1 1 | 10 | | -0.096908 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.261026 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.906365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.028432 Printed all double excitations greater than 0.197969 ******************************************************************************* -------------------------- 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 0.2868489455 7.8055568665 2 0.4821382257 13.1196485016 3 0.6492844580 17.6679288492 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.043206368039918 @@ 5 2 -108.847917087858505 @@ 5 3 -108.680770855510971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1196 % Double Excitation Contribution : 3.8804 % ||T1||/||T2|| : 4.9770 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 | | 0.686098 | | 7 3 | 1 1 | 51 | | -0.686098 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.040258 | | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.046518 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.040258 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.046518 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.052692 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.048894 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.052692 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.048894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4352 % Double Excitation Contribution : 3.5648 % ||T1||/||T2|| : 5.2012 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 | | -0.256918 | | 5 1 | 2 3 | 30 | | 0.300777 | | 6 2 | 1 1 | 43 | | 0.611487 | | 7 3 | 1 1 | 51 | | 0.611487 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.050157 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.050157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9676 % Double Excitation Contribution : 6.0324 % ||T1||/||T2|| : 3.9468 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 | | 0.921066 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.056028 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.060305 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.058247 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.080676 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.080676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.193874 Printed all double excitations greater than 0.049122 ******************************************************************************* -------------------------- 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 0.1719243474 4.6782994734 2 0.2232844490 6.0758789289 3 0.5862487431 15.9526397919 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.158130966102505 @@ 5 2 -109.106770864584760 @@ 5 3 -108.743806570420517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4184 % Double Excitation Contribution (+/-): 0.1617 % / 0.4199 % ||T1||/||T2|| : 13.0749 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 | | 0.690948 | | 7 3 | 1 1 | 51 | | 0.690948 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003810 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005302 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005685 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003080 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003091 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.003091 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005302 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005685 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003080 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003810 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003602 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003602 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.006464 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003452 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005149 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003133 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003522 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009054 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004554 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004116 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004925 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003133 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003452 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004554 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003522 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004116 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004925 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003146 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006884 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.006464 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008804 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004178 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010938 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003908 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009054 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005149 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004048 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003625 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004048 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003625 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003559 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011107 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003326 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003837 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011107 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003837 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006455 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003467 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004679 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003346 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003288 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004263 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003513 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003503 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005882 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003094 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004598 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006455 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003353 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.003107 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003119 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006298 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003390 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003213 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003404 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.011628 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004129 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003658 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005599 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.005663 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011563 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003213 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007897 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003404 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003562 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004707 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011563 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011107 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003837 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003559 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011107 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003326 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003837 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003467 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004679 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003346 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003288 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004263 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003513 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003503 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005882 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006455 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003094 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004598 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006455 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003353 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003213 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011563 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.003107 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003119 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006298 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003390 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003213 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007897 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011563 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003404 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003404 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011628 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004129 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003658 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005599 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.005663 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003562 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004707 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003133 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003133 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006884 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010938 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003908 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008804 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004178 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.003050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3545 % Double Excitation Contribution (+/-): 0.0952 % / 0.5503 % ||T1||/||T2|| : 12.4063 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 | | -0.693780 | | 7 3 | 1 1 | 51 | | 0.693780 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003584 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.005286 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005713 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005286 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005713 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003584 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003881 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003881 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011893 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.015290 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.005352 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003977 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012180 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003457 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005133 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004932 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.008535 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004474 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004128 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004937 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003463 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003719 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003568 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003977 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004474 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004128 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004937 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003719 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.004010 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011893 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012180 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003457 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005133 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003463 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003568 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003926 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.015290 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005352 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.008535 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004932 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003699 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003408 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003699 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003408 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003580 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011353 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003355 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003909 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.003915 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.003269 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004456 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003484 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003538 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004274 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003622 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003531 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005798 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003445 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004541 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006150 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003390 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.006168 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003300 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003871 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003346 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | -0.005024 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004534 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.012094 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004183 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003556 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.005855 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.005896 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011414 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003440 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004113 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.003310 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004653 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.003915 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003580 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011353 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003355 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003909 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003269 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004456 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003484 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003538 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004274 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003622 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003531 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005798 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003445 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004541 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006150 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003390 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003440 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004113 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004534 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006168 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | 0.005024 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003300 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003871 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011414 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003346 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012094 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004183 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003556 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005855 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.005896 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003310 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004653 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005017 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006297 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003366 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.005897 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004884 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004668 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006939 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003261 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005017 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006297 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003366 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004010 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.005897 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003926 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003261 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004884 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004668 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1482 % Double Excitation Contribution (+/-): 0.2812 % / 1.5706 % ||T1||/||T2|| : 7.2801 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 | | 0.913768 | | 5 1 | 2 3 | 30 | | -0.294478 | | 5 1 | 3 3 | 31 | | -0.220353 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.040778 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.040778 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.038439 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.038439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198140 Printed all double excitations greater than 0.027216 ******************************************************************************* -------------------------- 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 0.2731637830 7.4331646517 2 0.6446572955 17.5420173504 3 0.7723819789 21.0175827834 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.056891530540412 @@ 6 2 -108.685398018091632 @@ 6 3 -108.557673334697284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2057 % Double Excitation Contribution : 5.7943 % ||T1||/||T2|| : 4.0322 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 | | 0.959009 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056649 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.139947 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.085719 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.052099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3958 % Double Excitation Contribution : 5.6042 % ||T1||/||T2|| : 4.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.914175 | | 5 2 | 2 1 | 26 | | -0.228726 | | 5 2 | 3 1 | 27 | | -0.195483 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.099875 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.058495 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.065226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194315 Printed all double excitations greater than 0.047346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.5443 % Double Excitation Contribution : 51.4557 % ||T1||/||T2|| : 0.9713 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 | | 0.170870 | | 6 1 | 1 2 | 9 | | -0.633384 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.519563 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.177911 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.383855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.139347 Printed all double excitations greater than 0.143465 ******************************************************************************* -------------------------- 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 0.2272558465 6.1839461532 2 0.6061077346 16.4930304388 3 0.7508809135 20.4325090344 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.102799467044107 @@ 6 2 -108.723947578950529 @@ 6 3 -108.579174400003382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7076 % Double Excitation Contribution (+/-): 0.2329 % / 1.0594 % ||T1||/||T2|| : 8.7394 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 | | 0.979633 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032161 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050373 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7809 % Double Excitation Contribution (+/-): 0.1668 % / 1.0524 % ||T1||/||T2|| : 9.0014 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 | | 0.887213 | | 5 2 | 2 1 | 26 | | -0.324190 | | 5 2 | 3 1 | 27 | | -0.264910 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.040218 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.035049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.3945 % Double Excitation Contribution (+/-): 6.7859 % / 47.8196 % ||T1||/||T2|| : 0.9118 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 | | -0.181867 | | 6 1 | 1 2 | 9 | | 0.614112 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.373966 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.245835 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.522276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.134751 Printed all double excitations greater than 0.147791 ******************************************************************************* -------------------------- 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 0.2731637830 7.4331646517 2 0.6446572955 17.5420173504 3 0.7723819789 21.0175827834 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.056891530540412 @@ 7 2 -108.685398018091632 @@ 7 3 -108.557673334697299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2057 % Double Excitation Contribution : 5.7943 % ||T1||/||T2|| : 4.0322 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 | | 0.959009 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056649 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.085719 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.139947 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.052099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3958 % Double Excitation Contribution : 5.6042 % ||T1||/||T2|| : 4.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.914175 | | 5 3 | 2 1 | 29 | | -0.228726 | | 5 3 | 3 1 | 30 | | -0.195483 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.099875 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.058495 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.065226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194315 Printed all double excitations greater than 0.047346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.5443 % Double Excitation Contribution : 51.4557 % ||T1||/||T2|| : 0.9713 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 | | 0.170870 | | 7 1 | 1 2 | 9 | | -0.633384 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.177911 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.519563 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.383855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.139347 Printed all double excitations greater than 0.143465 ******************************************************************************* -------------------------- 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 0.2272558465 6.1839461532 2 0.6061077346 16.4930304388 3 0.7508809135 20.4325090344 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.102799467044107 @@ 7 2 -108.723947578950529 @@ 7 3 -108.579174400003396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7076 % Double Excitation Contribution (+/-): 0.2329 % / 1.0594 % ||T1||/||T2|| : 8.7394 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 | | 0.979633 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026557 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050373 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7809 % Double Excitation Contribution (+/-): 0.1668 % / 1.0524 % ||T1||/||T2|| : 9.0014 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 | | 0.887213 | | 5 3 | 2 1 | 29 | | -0.324190 | | 5 3 | 3 1 | 30 | | -0.264910 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.040218 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.035049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.3945 % Double Excitation Contribution (+/-): 6.7859 % / 47.8196 % ||T1||/||T2|| : 0.9118 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 | | -0.181867 | | 7 1 | 1 2 | 9 | | 0.614112 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.245835 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.373966 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.522276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.134751 Printed all double excitations greater than 0.147791 ******************************************************************************* -------------------------- 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 0.2673126469 7.2739471399 2 0.2868489381 7.8055566652 3 0.8909131298 24.2429794729 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.062742666616842 @@ 8 2 -109.043206375435318 @@ 8 3 -108.439142183741509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3142 % Double Excitation Contribution : 2.6858 % ||T1||/||T2|| : 6.0194 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 | | 0.689076 | | 7 2 | 1 1 | 10 | | -0.689076 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.006593 | | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007199 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.006593 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007199 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009809 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.010954 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009809 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.010954 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012487 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012500 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.006942 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.026531 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.017895 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | -0.007405 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009431 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.020584 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.024297 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.009128 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009431 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014032 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014548 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012500 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.006942 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.020584 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.024297 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.009128 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009431 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.026530 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.017895 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | 0.007405 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009431 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014032 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012487 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014548 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.007009 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | -0.006563 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.007009 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | 0.006563 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.022320 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.007618 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.022320 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.007618 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.006821 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.008310 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007019 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.008729 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007006 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007387 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.011368 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.012591 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.012591 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.009149 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.009149 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006594 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.010245 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.010245 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.006862 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023395 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006594 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.006862 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.006708 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.009860 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.023395 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.022320 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.007618 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.022320 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.007618 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.012591 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.006821 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.008310 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007019 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.008729 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007006 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007387 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.011368 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.012591 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006594 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.010245 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006594 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.009149 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.009149 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.010245 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023395 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.023395 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.006862 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.006862 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.006708 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.009860 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012500 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.012513 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.014657 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009431 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009795 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.006942 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.016140 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.009918 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.006566 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.007532 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014032 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018200 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.021059 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009431 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.008864 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.006942 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.012513 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.014657 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012500 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009431 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.006566 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.021059 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009431 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.009918 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018200 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.016140 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.007532 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014032 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.008864 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197296 Printed all double excitations greater than 0.006555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1197 % Double Excitation Contribution : 3.8803 % ||T1||/||T2|| : 4.9770 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 | | 0.686098 | | 7 2 | 1 1 | 10 | | 0.686098 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.052693 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.048894 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.052693 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.048894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2427 % Double Excitation Contribution : 13.7573 % ||T1||/||T2|| : 2.5038 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 | | 0.648563 | | 7 2 | 2 1 | 11 | | 0.648610 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.081166 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.107168 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.107173 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.081160 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.075971 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.075975 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.113474 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.098451 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.113469 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.098446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.185734 Printed all double excitations greater than 0.074182 ******************************************************************************* -------------------------- 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 0.2232842881 6.0758745502 2 0.2587219075 7.0401812273 3 0.7957430283 21.6532692761 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.106771025498816 @@ 8 2 -109.071333406093771 @@ 8 3 -108.534312285227585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3545 % Double Excitation Contribution (+/-): 0.0952 % / 0.5503 % ||T1||/||T2|| : 12.4061 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 | | 0.693779 | | 7 2 | 1 1 | 10 | | 0.693779 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003585 | | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003881 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003585 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | 0.003881 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005286 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005713 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005286 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005713 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006809 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007794 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007677 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012637 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009651 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003871 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003900 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.004009 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012637 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003925 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009651 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003871 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007794 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007677 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006809 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003900 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003699 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003408 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003699 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003408 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011354 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003909 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003580 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003915 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003355 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003269 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004454 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003484 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003538 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004275 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003622 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003531 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005798 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006149 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003448 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004541 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003390 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004534 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012093 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004183 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006168 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.003300 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003440 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004113 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.005024 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003557 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005854 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.005896 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004668 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003871 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003346 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003310 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004653 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011414 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003580 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003915 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003355 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011354 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003909 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006149 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003269 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004454 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003484 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003538 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004275 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003622 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003531 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005798 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003448 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004541 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003390 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006168 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.005024 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.003300 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003440 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004534 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003871 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004113 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004668 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011414 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003346 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012093 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004183 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003557 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005854 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.005896 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003310 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004653 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005017 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006298 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005148 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006239 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004883 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004128 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004938 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003367 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005020 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004933 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003977 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006939 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008631 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007016 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004475 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003367 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.004009 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005148 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003925 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006239 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005017 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006298 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004883 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007016 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004933 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008631 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005020 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003977 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006939 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004475 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004128 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.003214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9632 % Double Excitation Contribution (+/-): 0.1157 % / 0.9210 % ||T1||/||T2|| : 9.7701 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 | | -0.694654 | | 7 2 | 1 1 | 10 | | 0.694654 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.026386 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.024591 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.026386 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.024591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020364 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3476 % Double Excitation Contribution (+/-): 0.5806 % / 96.0718 % ||T1||/||T2|| : 0.1861 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 | | 0.093537 | | 8 1 | 1 3 | 7 | | -0.145909 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.675668 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.675669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.036593 Printed all double excitations greater than 0.196624 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 : -109.3300553135491526 Iter. 1: Coupled cluster CC3 energy : -109.3628521956902517 Iter. 2: Coupled cluster CC3 energy : -109.3576140262955931 Iter. 3: Coupled cluster CC3 energy : -109.3587209218070342 Iter. 4: Coupled cluster CC3 energy : -109.3588795450956610 Iter. 5: Coupled cluster CC3 energy : -109.3589226586946950 Iter. 6: Coupled cluster CC3 energy : -109.3589488043977838 Iter. 7: Coupled cluster CC3 energy : -109.3589572249237136 Iter. 8: Coupled cluster CC3 energy : -109.3589584996944666 Iter. 9: Coupled cluster CC3 energy : -109.3589588425731733 Iter. 10: Coupled cluster CC3 energy : -109.3589588837348572 Iter. 11: Coupled cluster CC3 energy : -109.3589589593506162 Iter. 12: Coupled cluster CC3 energy : -109.3589589615057065 CC3 energy converged to within 0.10D-07 is -109.358958961506 Final 2-norm of the CC vector function: 1.42933604D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8920717143 Total RSTAR energy: -109.3300553135 Total CC3 energy: -109.3589589615 +--------------------------------------------+ ! 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= 0.703766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4456760611 12.1274625331 2 0.5865403300 15.9605742753 3 0.6170501174 16.7907878218 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.913282900358524 @@ 1 2 -108.772418631467829 @@ 1 3 -108.741908844090830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0229 % Double Excitation Contribution : 98.9771 % ||T1||/||T2|| : 0.1017 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 | | -0.031650 | | 2 2 | 1 1 | 40 | | 0.059361 | | 2 2 | 2 1 | 41 | | -0.022984 | | 3 3 | 1 1 | 47 | | 0.059361 | | 3 3 | 2 1 | 48 | | -0.022984 | | 5 5 | 1 2 | 68 | | -0.025208 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.367386 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.367386 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.771124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.020228 Printed all double excitations greater than 0.198974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4464 % Double Excitation Contribution : 94.5536 % ||T1||/||T2|| : 0.2400 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 | | 0.218614 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.531097 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.531097 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.306684 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.306684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8944 Printed all single excitations greater than 0.046675 Printed all double excitations greater than 0.194477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1002 % Double Excitation Contribution : 97.8998 % ||T1||/||T2|| : 0.1465 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 | | -0.096654 | | 2 2 | 1 1 | 40 | | -0.055453 | | 3 3 | 1 1 | 47 | | -0.055453 | | 5 5 | 1 2 | 68 | | 0.064919 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.255799 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.253897 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.255799 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.270565 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.270565 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.482390 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.199285 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.482390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.028984 Printed all double excitations greater than 0.197889 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= 0.617050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448273 12.198137 2 0.590388 16.065268 3 0.619642 16.861327 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= 0.619642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448201 12.196157 2 0.590280 16.062326 3 0.619570 16.859366 Converged root to diff. 0.000072 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.739388652621756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0348 % Double Excitation Contribution : 98.9652 % ||T1||/||T2|| : 0.1023 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 | | -0.031378 | | 2 2 | 1 1 | 40 | | 0.059764 | | 2 2 | 2 1 | 41 | | -0.023110 | | 3 3 | 1 1 | 47 | | 0.059764 | | 3 3 | 2 1 | 48 | | -0.023110 | | 5 5 | 1 2 | 68 | | -0.025572 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.367467 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.367467 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.020345 Printed all double excitations greater than 0.198963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1570 % Double Excitation Contribution : 93.8430 % ||T1||/||T2|| : 0.2561 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 | | 0.233204 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.528041 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.528041 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.305461 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.305461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8937 Printed all single excitations greater than 0.049627 Printed all double excitations greater than 0.193745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2933 % Double Excitation Contribution : 97.7067 % ||T1||/||T2|| : 0.1532 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 | | -0.104814 | | 2 2 | 1 1 | 40 | | -0.056101 | | 3 3 | 1 1 | 47 | | -0.056101 | | 5 5 | 1 2 | 68 | | 0.065864 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.256581 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.253415 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.256581 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.267016 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.267016 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.483345 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.200114 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.483345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.030287 Printed all double excitations greater than 0.197693 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= 0.590280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449045 12.219135 2 0.591512 16.095854 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= 0.591512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449011 12.218220 2 0.591465 16.094578 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.767494102888961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0383 % Double Excitation Contribution : 98.9617 % ||T1||/||T2|| : 0.1024 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 | | -0.031308 | | 2 2 | 1 1 | 40 | | 0.059879 | | 2 2 | 2 1 | 41 | | -0.023149 | | 3 3 | 1 1 | 47 | | 0.059879 | | 3 3 | 2 1 | 48 | | -0.023149 | | 5 5 | 1 2 | 68 | | -0.025684 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.367483 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.367483 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.020380 Printed all double excitations greater than 0.198959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4017 % Double Excitation Contribution : 93.5983 % ||T1||/||T2|| : 0.2615 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 | | 0.238017 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.527107 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.527107 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.304897 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.304897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8935 Printed all single excitations greater than 0.050603 Printed all double excitations greater than 0.193492 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452906 12.324207 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452809 12.321557 Converged root to diff. 0.000097 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.906150056066764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0585 % Double Excitation Contribution : 98.9415 % ||T1||/||T2|| : 0.1034 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 | | -0.030966 | | 2 2 | 1 1 | 40 | | 0.060532 | | 2 2 | 2 1 | 41 | | -0.023345 | | 3 3 | 1 1 | 47 | | 0.060532 | | 3 3 | 2 1 | 48 | | -0.023345 | | 5 5 | 1 2 | 68 | | -0.026271 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.367686 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.367686 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.770302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.020577 Printed all double excitations greater than 0.198939 -------------------------- 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= 0.742048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6112913520 16.6340838442 2 0.6195786025 16.8595914007 3 0.7211527479 19.6235644964 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.747667609480644 @@ 1 2 -108.739380359014504 @@ 1 3 -108.637806213635983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7811 % Double Excitation Contribution (+/-): 0.5590 % / 1.6599 % ||T1||/||T2|| : 6.6384 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 | | 0.960879 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.034698 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050233 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7982 % Double Excitation Contribution (+/-): 81.1938 % / 6.0080 % ||T1||/||T2|| : 0.3831 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 | | -0.230756 | | 2 2 | 2 1 | 41 | | 0.072648 | | 3 3 | 1 1 | 47 | | -0.230756 | | 3 3 | 2 1 | 48 | | 0.072648 | | 5 5 | 1 2 | 68 | | -0.082024 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.868490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.071549 Printed all double excitations greater than 0.186764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2202 % Double Excitation Contribution (+/-): 1.1518 % / 2.6280 % ||T1||/||T2|| : 5.0454 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 | | -0.366416 | | 2 2 | 1 1 | 40 | | -0.475934 | | 3 3 | 1 1 | 47 | | -0.475934 | | 5 5 | 1 2 | 68 | | -0.562381 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.048371 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.048371 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.077018 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.066182 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.066182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038883 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= 0.721153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611379 16.636481 2 0.620379 16.881383 3 0.721328 19.628326 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= 0.721328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611379 16.636478 2 0.620373 16.881221 3 0.721327 19.628304 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 -108.637632029737333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8000 % Double Excitation Contribution (+/-): 0.5414 % / 1.6586 % ||T1||/||T2|| : 6.6674 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 | | 0.961128 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.032441 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050303 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197788 Printed all double excitations greater than 0.029665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0217 % Double Excitation Contribution (+/-): 80.9791 % / 5.9992 % ||T1||/||T2|| : 0.3869 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 | | -0.233090 | | 2 2 | 2 1 | 41 | | 0.072723 | | 3 3 | 1 1 | 47 | | -0.233090 | | 3 3 | 2 1 | 48 | | 0.072723 | | 5 5 | 1 2 | 68 | | -0.081847 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.867340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.072171 Printed all double excitations greater than 0.186524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2232 % Double Excitation Contribution (+/-): 1.1559 % / 2.6209 % ||T1||/||T2|| : 5.0475 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 | | -0.367319 | | 2 2 | 1 1 | 40 | | -0.474646 | | 3 3 | 1 1 | 47 | | -0.474646 | | 5 5 | 1 2 | 68 | | -0.563884 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.048286 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.048286 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.077304 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.066033 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.066033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038868 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= 0.620373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611799 16.647897 2 0.624065 16.981679 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= 0.624065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611796 16.647812 2 0.623937 16.978185 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= 0.623937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611796 16.647815 2 0.623940 16.978281 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.735018603912479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8605 % Double Excitation Contribution (+/-): 0.4920 % / 1.6475 % ||T1||/||T2|| : 6.7631 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 | | 0.961933 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.029370 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050405 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2160 % Double Excitation Contribution (+/-): 79.8474 % / 5.9366 % ||T1||/||T2|| : 0.4071 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 | | -0.244437 | | 3 3 | 1 1 | 47 | | -0.244437 | | 5 5 | 1 2 | 68 | | -0.082026 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.861245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.075408 Printed all double excitations greater than 0.185239 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.611831 16.648773 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.747127809375769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8618 % Double Excitation Contribution (+/-): 0.4917 % / 1.6465 % ||T1||/||T2|| : 6.7653 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 | | 0.961947 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.029358 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050385 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029245 ******************************************************************************* -------------------------- 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= 0.661635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4290920758 11.6761893366 2 0.5612721708 15.2729926873 3 0.6014884868 16.3673343134 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.929866885686678 @@ 2 2 -108.797686790657195 @@ 2 3 -108.757470474660153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.7315 % Double Excitation Contribution : 50.2685 % ||T1||/||T2|| : 0.9946 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 | | 0.692235 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.527410 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.217151 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.343535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.141041 Printed all double excitations greater than 0.141801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5236 % Double Excitation Contribution : 62.4764 % ||T1||/||T2|| : 0.7750 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 | | -0.602237 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.226627 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.367262 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.604769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.122513 Printed all double excitations greater than 0.158084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2644 % Double Excitation Contribution : 90.7356 % ||T1||/||T2|| : 0.3195 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 | | -0.164425 | | 2 1 | 1 3 | 15 | | -0.075703 | | 6 5 | 1 2 | 46 | | 0.239825 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.456278 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.243171 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.763533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.060875 Printed all double excitations greater than 0.190510 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= 0.601488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430251 11.707715 2 0.563175 15.324775 3 0.603693 16.427328 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= 0.603693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430207 11.706540 2 0.563114 15.323123 3 0.603617 16.425252 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.755342047637598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.4663 % Double Excitation Contribution : 49.5337 % ||T1||/||T2|| : 1.0094 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 | | 0.697418 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.523494 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.215852 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.339834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.142079 Printed all double excitations greater than 0.140760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0596 % Double Excitation Contribution : 62.9404 % ||T1||/||T2|| : 0.7673 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 | | -0.598446 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.237457 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.362767 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.607181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.121753 Printed all double excitations greater than 0.158670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3959 % Double Excitation Contribution : 90.6041 % ||T1||/||T2|| : 0.3220 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 | | -0.172501 | | 2 1 | 1 3 | 15 | | -0.077109 | | 6 5 | 1 2 | 46 | | 0.236502 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.456563 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.240667 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.762964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.061305 Printed all double excitations greater than 0.190372 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= 0.563114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430954 11.726845 2 0.564352 15.356792 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= 0.564352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430928 11.726158 2 0.564325 15.356071 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.794633710253038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9409 % Double Excitation Contribution : 49.0591 % ||T1||/||T2|| : 1.0190 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 | | 0.700746 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.520932 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.215010 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.337459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.142746 Printed all double excitations greater than 0.140084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.7615 % Double Excitation Contribution : 63.2385 % ||T1||/||T2|| : 0.7624 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 | | -0.595987 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.244392 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.359724 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.608692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.121263 Printed all double excitations greater than 0.159045 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433190 11.787687 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433153 11.786692 Converged root to diff. 0.000037 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.925805992733316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.4120 % Double Excitation Contribution : 47.5880 % ||T1||/||T2|| : 1.0495 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 | | 0.710963 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.512946 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.212458 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.329851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.144792 Printed all double excitations greater than 0.137968 ******************************************************************************* -------------------------- 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= 0.634086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820551586 10.3962497096 2 0.4657062268 12.6725110663 3 0.5177497900 14.0886884599 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.976903802922493 @@ 2 2 -108.893252734711353 @@ 2 3 -108.841209171522536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2692 % Double Excitation Contribution (+/-): 0.2096 % / 5.5211 % ||T1||/||T2|| : 4.0558 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 | | 0.955332 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.154592 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.119273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194185 Printed all double excitations greater than 0.047878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4650 % Double Excitation Contribution (+/-): 19.9719 % / 76.5631 % ||T1||/||T2|| : 0.1895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.127736 | | 2 1 | 2 3 | 16 | | -0.042506 | | 6 5 | 1 2 | 46 | | 0.107682 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.593169 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.431600 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.578982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.037229 Printed all double excitations greater than 0.196504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4872 % Double Excitation Contribution (+/-): 33.0436 % / 47.4693 % ||T1||/||T2|| : 0.4920 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 | | 0.431022 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.557989 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.457403 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.477448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.088289 Printed all double excitations greater than 0.179458 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= 0.517750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382774 10.415802 2 0.470199 12.794775 3 0.522713 14.223744 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= 0.522713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382746 10.415035 2 0.470015 12.789764 3 0.522511 14.218234 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= 0.522511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382746 10.415039 2 0.470022 12.789962 3 0.522519 14.218459 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 -108.836440209787611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5020 % Double Excitation Contribution (+/-): 0.2111 % / 5.2869 % ||T1||/||T2|| : 4.1459 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 | | 0.956537 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.150821 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.115013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194424 Printed all double excitations greater than 0.046895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4816 % Double Excitation Contribution (+/-): 19.5181 % / 77.0003 % ||T1||/||T2|| : 0.1899 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 | | 0.130245 | | 2 1 | 2 3 | 16 | | -0.042840 | | 6 5 | 1 2 | 46 | | 0.104821 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.592649 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.426521 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.584507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.037318 Printed all double excitations greater than 0.196488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2757 % Double Excitation Contribution (+/-): 33.5935 % / 48.1308 % ||T1||/||T2|| : 0.4729 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 | | 0.417217 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.562448 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.465750 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.476421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.085500 Printed all double excitations greater than 0.180803 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= 0.470022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383048 10.423269 2 0.471927 12.841790 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= 0.471927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383050 10.423331 2 0.471861 12.840001 Converged root to diff. 0.000066 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.887097599502226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5970 % Double Excitation Contribution (+/-): 0.2118 % / 5.1912 % ||T1||/||T2|| : 4.1843 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 | | 0.957027 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.149241 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.113260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194522 Printed all double excitations greater than 0.046489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4917 % Double Excitation Contribution (+/-): 19.3308 % / 77.1775 % ||T1||/||T2|| : 0.1902 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 | | 0.131281 | | 2 1 | 2 3 | 16 | | -0.043006 | | 6 5 | 1 2 | 46 | | 0.103698 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.592479 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.424404 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.586699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.037372 Printed all double excitations greater than 0.196477 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383527 10.436304 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383528 10.436319 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.975431286910535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7423 % Double Excitation Contribution (+/-): 0.2132 % / 5.0445 % ||T1||/||T2|| : 4.2450 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 | | 0.957776 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.146765 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.110594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194671 Printed all double excitations greater than 0.045859 ******************************************************************************* -------------------------- 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= 0.661635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4290920758 11.6761893366 2 0.5612721708 15.2729926873 3 0.6014884868 16.3673343134 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.929866885686678 @@ 3 2 -108.797686790657195 @@ 3 3 -108.757470474660153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.7315 % Double Excitation Contribution : 50.2685 % ||T1||/||T2|| : 0.9946 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 | | 0.692235 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.217151 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.527410 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.343535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.141041 Printed all double excitations greater than 0.141801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5236 % Double Excitation Contribution : 62.4764 % ||T1||/||T2|| : 0.7750 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 | | -0.602237 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.226627 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.604769 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.367262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.122513 Printed all double excitations greater than 0.158084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2644 % Double Excitation Contribution : 90.7356 % ||T1||/||T2|| : 0.3195 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 | | -0.164425 | | 3 1 | 1 3 | 15 | | -0.075703 | | 7 5 | 1 2 | 46 | | 0.239825 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.243171 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.456278 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.763533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.060875 Printed all double excitations greater than 0.190510 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= 0.601488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430251 11.707715 2 0.563175 15.324775 3 0.603693 16.427328 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= 0.603693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430207 11.706540 2 0.563114 15.323123 3 0.603617 16.425252 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.755342047637598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.4663 % Double Excitation Contribution : 49.5337 % ||T1||/||T2|| : 1.0094 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 | | 0.697418 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.215852 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.523494 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.339834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.142079 Printed all double excitations greater than 0.140760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0596 % Double Excitation Contribution : 62.9404 % ||T1||/||T2|| : 0.7673 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 | | -0.598446 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.237457 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.607181 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.362767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.121753 Printed all double excitations greater than 0.158670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3959 % Double Excitation Contribution : 90.6041 % ||T1||/||T2|| : 0.3220 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 | | -0.172501 | | 3 1 | 1 3 | 15 | | -0.077109 | | 7 5 | 1 2 | 46 | | 0.236502 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.240667 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.456563 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.762964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.061305 Printed all double excitations greater than 0.190372 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= 0.563114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430954 11.726845 2 0.564352 15.356792 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= 0.564352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.430928 11.726158 2 0.564325 15.356071 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.794633710253038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9409 % Double Excitation Contribution : 49.0591 % ||T1||/||T2|| : 1.0190 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 | | 0.700746 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.215010 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.520932 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.337459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.142746 Printed all double excitations greater than 0.140084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.7615 % Double Excitation Contribution : 63.2385 % ||T1||/||T2|| : 0.7624 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 | | -0.595987 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.244392 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.608692 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.359724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.121263 Printed all double excitations greater than 0.159045 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.430928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433190 11.787687 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433153 11.786692 Converged root to diff. 0.000037 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.925805992733316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.4120 % Double Excitation Contribution : 47.5880 % ||T1||/||T2|| : 1.0495 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 | | 0.710963 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.212458 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.512946 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.329851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.144792 Printed all double excitations greater than 0.137968 ******************************************************************************* -------------------------- 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= 0.634086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3820551586 10.3962497096 2 0.4657062268 12.6725110663 3 0.5177497900 14.0886884599 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.976903802922493 @@ 3 2 -108.893252734711353 @@ 3 3 -108.841209171522536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2692 % Double Excitation Contribution (+/-): 0.2096 % / 5.5211 % ||T1||/||T2|| : 4.0558 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 | | 0.955332 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.154592 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.119273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.194185 Printed all double excitations greater than 0.047878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4650 % Double Excitation Contribution (+/-): 19.9719 % / 76.5631 % ||T1||/||T2|| : 0.1895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.127736 | | 3 1 | 2 3 | 16 | | -0.042506 | | 7 5 | 1 2 | 46 | | 0.107682 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.593169 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.431600 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.578982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.037229 Printed all double excitations greater than 0.196504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4872 % Double Excitation Contribution (+/-): 33.0436 % / 47.4693 % ||T1||/||T2|| : 0.4920 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 | | 0.431022 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.457403 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.557989 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.477448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.088289 Printed all double excitations greater than 0.179458 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= 0.517750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382774 10.415802 2 0.470199 12.794775 3 0.522713 14.223744 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= 0.522713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382746 10.415035 2 0.470015 12.789764 3 0.522511 14.218234 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= 0.522511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382746 10.415039 2 0.470022 12.789962 3 0.522519 14.218459 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 -108.836440209787611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5020 % Double Excitation Contribution (+/-): 0.2111 % / 5.2869 % ||T1||/||T2|| : 4.1459 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 | | 0.956537 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.150821 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.115013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194424 Printed all double excitations greater than 0.046895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4816 % Double Excitation Contribution (+/-): 19.5181 % / 77.0003 % ||T1||/||T2|| : 0.1899 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 | | 0.130245 | | 3 1 | 2 3 | 16 | | -0.042840 | | 7 5 | 1 2 | 46 | | 0.104821 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.592649 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.426521 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.584507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.037318 Printed all double excitations greater than 0.196488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2757 % Double Excitation Contribution (+/-): 33.5935 % / 48.1308 % ||T1||/||T2|| : 0.4729 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 | | 0.417217 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.465750 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.562448 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.476421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.085500 Printed all double excitations greater than 0.180803 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= 0.470022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383048 10.423269 2 0.471927 12.841790 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= 0.471927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383050 10.423331 2 0.471861 12.840001 Converged root to diff. 0.000066 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.887097599502226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5970 % Double Excitation Contribution (+/-): 0.2118 % / 5.1912 % ||T1||/||T2|| : 4.1843 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 | | 0.957027 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.149241 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.113260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194522 Printed all double excitations greater than 0.046489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4917 % Double Excitation Contribution (+/-): 19.3308 % / 77.1775 % ||T1||/||T2|| : 0.1902 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 | | 0.131281 | | 3 1 | 2 3 | 16 | | -0.043006 | | 7 5 | 1 2 | 46 | | 0.103698 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.592479 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.424404 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.586699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.037372 Printed all double excitations greater than 0.196477 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383527 10.436304 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383528 10.436319 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.975431286910535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7423 % Double Excitation Contribution (+/-): 0.2132 % / 5.0445 % ||T1||/||T2|| : 4.2450 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 | | 0.957776 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.146765 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.110594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194671 Printed all double excitations greater than 0.045859 ******************************************************************************* -------------------------- 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= 0.681824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5174336012 14.0800845265 2 0.5643945355 15.3579565519 3 0.5896444749 16.0450423551 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.841525360264200 @@ 4 2 -108.794564425990231 @@ 4 3 -108.769314486556212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0198 % Double Excitation Contribution : 99.9802 % ||T1||/||T2|| : 0.0141 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 | | 0.009941 | | 3 2 | 5 1 | 14 | | -0.009941 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.486863 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.486863 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.486863 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.486863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.002812 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3432 % Double Excitation Contribution : 99.6568 % ||T1||/||T2|| : 0.0587 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 | | -0.026655 | | 3 2 | 1 1 | 10 | | -0.026655 | | 4 1 | 1 3 | 7 | | -0.038521 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.825673 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.335269 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.335269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.011716 Printed all double excitations greater than 0.199657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6385 % Double Excitation Contribution : 99.3615 % ||T1||/||T2|| : 0.0802 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 | | 0.051994 | | 2 3 | 2 1 | 18 | | -0.016308 | | 3 2 | 1 1 | 10 | | 0.051994 | | 3 2 | 2 1 | 11 | | -0.016308 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.300140 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.530164 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.365426 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.530164 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.365426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.015981 Printed all double excitations greater than 0.199360 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= 0.589644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519876 14.146533 2 0.568681 15.474601 3 0.592388 16.119691 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= 0.592388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519805 14.144604 2 0.568559 15.471267 3 0.592308 16.117530 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.766650602626683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0198 % Double Excitation Contribution : 99.9802 % ||T1||/||T2|| : 0.0141 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 | | 0.009957 | | 3 2 | 5 1 | 14 | | -0.009957 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.486815 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.486814 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.486814 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.486815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.002816 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3668 % Double Excitation Contribution : 99.6332 % ||T1||/||T2|| : 0.0607 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 | | -0.028376 | | 3 2 | 1 1 | 10 | | -0.028376 | | 4 1 | 1 3 | 7 | | -0.038830 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.822663 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.338085 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.338085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.012112 Printed all double excitations greater than 0.199633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6995 % Double Excitation Contribution : 99.3005 % ||T1||/||T2|| : 0.0839 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 | | 0.054667 | | 2 3 | 2 1 | 18 | | -0.016931 | | 3 2 | 1 1 | 10 | | 0.054667 | | 3 2 | 2 1 | 11 | | -0.016931 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.295049 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.534467 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.361503 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.534467 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.361503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.016727 Printed all double excitations greater than 0.199299 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= 0.568559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520415 14.161206 2 0.569612 15.499942 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= 0.569612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520388 14.160475 2 0.569566 15.498683 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.789392810887279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0198 % Double Excitation Contribution : 99.9802 % ||T1||/||T2|| : 0.0141 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 | | 0.009953 | | 3 2 | 5 1 | 14 | | -0.009953 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.486805 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.486805 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.486805 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.486805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.002815 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3711 % Double Excitation Contribution : 99.6289 % ||T1||/||T2|| : 0.0610 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 | | -0.028663 | | 3 2 | 1 1 | 10 | | -0.028663 | | 4 1 | 1 3 | 7 | | -0.038919 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.822215 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.338363 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.338363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.012184 Printed all double excitations greater than 0.199629 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521621 14.194020 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521590 14.193190 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.837368821786626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0199 % Double Excitation Contribution : 99.9801 % ||T1||/||T2|| : 0.0141 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 | | 0.009963 | | 3 2 | 5 1 | 14 | | -0.009963 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.486779 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.486779 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.486779 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.486779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.002818 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= 0.666950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4494573539 12.2303567424 2 0.5009590903 13.6317902805 3 0.5483746210 14.9220325025 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.909501607626638 @@ 4 2 -108.857999871172765 @@ 4 3 -108.810584340524869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3931 % Double Excitation Contribution (+/-): 0.0730 % / 99.5339 % ||T1||/||T2|| : 0.0628 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 | | -0.041300 | | 3 2 | 1 1 | 10 | | -0.041300 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489311 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.476815 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489311 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.476815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.012540 Printed all double excitations greater than 0.199607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2140 % Double Excitation Contribution (+/-): 0.2189 % / 98.5671 % ||T1||/||T2|| : 0.1109 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 | | 0.074496 | | 3 2 | 1 1 | 10 | | -0.074496 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.206218 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.469847 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.471124 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.469847 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.471124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.022036 Printed all double excitations greater than 0.198782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5855 % Double Excitation Contribution (+/-): 0.6068 % / 98.8077 % ||T1||/||T2|| : 0.0767 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 | | 0.049730 | | 2 3 | 2 1 | 18 | | -0.020159 | | 3 2 | 1 1 | 10 | | -0.049730 | | 3 2 | 2 1 | 11 | | 0.020159 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.241342 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.894212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.015304 Printed all double excitations greater than 0.199414 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= 0.548375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452763 12.320310 2 0.505042 13.742886 3 0.553333 15.056957 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= 0.553333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452630 12.316681 2 0.504879 13.738469 3 0.553135 15.051566 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= 0.553135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452635 12.316826 2 0.504886 13.738644 3 0.553143 15.051781 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.805816154356791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3986 % Double Excitation Contribution (+/-): 0.0730 % / 99.5284 % ||T1||/||T2|| : 0.0633 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 | | -0.041616 | | 3 2 | 1 1 | 10 | | -0.041616 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489291 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.476678 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489291 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.476678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.012626 Printed all double excitations greater than 0.199601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2686 % Double Excitation Contribution (+/-): 0.2152 % / 98.5163 % ||T1||/||T2|| : 0.1134 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 | | 0.076153 | | 3 2 | 1 1 | 10 | | -0.076153 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.473391 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.470737 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.473391 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.470737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.022526 Printed all double excitations greater than 0.198727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5907 % Double Excitation Contribution (+/-): 0.6163 % / 98.7930 % ||T1||/||T2|| : 0.0771 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 | | 0.050059 | | 2 3 | 2 1 | 18 | | -0.020010 | | 3 2 | 1 1 | 10 | | -0.050059 | | 3 2 | 2 1 | 11 | | 0.020010 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.243295 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.898198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.015371 Printed all double excitations greater than 0.199408 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= 0.504886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453915 12.351660 2 0.506439 13.780919 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= 0.506439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453875 12.350555 2 0.506391 13.779612 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.852567519515574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4008 % Double Excitation Contribution (+/-): 0.0730 % / 99.5262 % ||T1||/||T2|| : 0.0634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.041743 | | 3 2 | 1 1 | 10 | | -0.041743 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489301 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.476616 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489301 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.476616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.012661 Printed all double excitations greater than 0.199599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2897 % Double Excitation Contribution (+/-): 0.2139 % / 98.4965 % ||T1||/||T2|| : 0.1143 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 | | 0.076781 | | 3 2 | 1 1 | 10 | | -0.076781 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.474660 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.470551 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.474660 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.470551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.022713 Printed all double excitations greater than 0.198706 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455228 12.387371 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455193 12.386438 Converged root to diff. 0.000034 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.903765738017213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4032 % Double Excitation Contribution (+/-): 0.0730 % / 99.5238 % ||T1||/||T2|| : 0.0636 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 | | -0.041878 | | 3 2 | 1 1 | 10 | | -0.041878 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489308 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.476550 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489308 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.476550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.012699 Printed all double excitations greater than 0.199596 ******************************************************************************* -------------------------- 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= 0.649284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2746959988 7.4748583645 2 0.4307106462 11.7202328766 3 0.6368331723 17.3291121292 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.084262962696286 @@ 5 2 -108.928248315323401 @@ 5 3 -108.722125789200604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8502 % Double Excitation Contribution : 4.1498 % ||T1||/||T2|| : 4.8060 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 | | 0.686498 | | 7 3 | 1 1 | 51 | | -0.686498 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.065256 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.055518 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.065256 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.055518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3440 % Double Excitation Contribution : 3.6560 % ||T1||/||T2|| : 5.1335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 30 | | 0.249589 | | 6 2 | 1 1 | 43 | | 0.641953 | | 7 3 | 1 1 | 51 | | 0.641953 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.041110 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.056399 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.041110 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.056399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0128 % Double Excitation Contribution : 7.9872 % ||T1||/||T2|| : 3.3941 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 | | 0.923710 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.064723 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.067904 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.064161 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.095547 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.095547 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.064938 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.058797 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.064938 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.058797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.191847 Printed all double excitations greater than 0.056523 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= 0.636833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274876 7.479745 2 0.431218 11.734050 3 0.636905 17.331065 Converged root to diff. -0.000072 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.722054005053565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8513 % Double Excitation Contribution : 4.1487 % ||T1||/||T2|| : 4.8066 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 | | 0.686496 | | 7 3 | 1 1 | 51 | | -0.686496 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.065202 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.055482 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.065202 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.055482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3425 % Double Excitation Contribution : 3.6575 % ||T1||/||T2|| : 5.1324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 30 | | 0.249972 | | 6 2 | 1 1 | 43 | | 0.641756 | | 7 3 | 1 1 | 51 | | 0.641756 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.041054 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.056384 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.041054 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.056384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.196308 Printed all double excitations greater than 0.038249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0237 % Double Excitation Contribution : 7.9763 % ||T1||/||T2|| : 3.3966 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 | | 0.923713 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.064668 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.067864 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.064140 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.095456 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.095456 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.064845 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.058757 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.064845 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.058757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.191858 Printed all double excitations greater than 0.056485 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= 0.431218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277531 7.552009 2 0.438424 11.930124 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= 0.438424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277447 7.549709 2 0.438202 11.924090 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= 0.438202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277449 7.549777 2 0.438209 11.924261 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.920750419073983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8746 % Double Excitation Contribution : 4.1254 % ||T1||/||T2|| : 4.8208 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 | | 0.686480 | | 7 3 | 1 1 | 51 | | -0.686480 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.040788 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.040788 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.063993 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.055049 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.063993 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.055049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195831 Printed all double excitations greater than 0.040622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3218 % Double Excitation Contribution : 3.6782 % ||T1||/||T2|| : 5.1173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 3 | 30 | | 0.255388 | | 6 2 | 1 1 | 43 | | 0.638934 | | 7 3 | 1 1 | 51 | | 0.638934 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.040237 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.056115 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.040237 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.056115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.196287 Printed all double excitations greater than 0.038357 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279197 7.597334 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279180 7.596873 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.079779017152177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8916 % Double Excitation Contribution : 4.1084 % ||T1||/||T2|| : 4.8312 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 | | 0.686477 | | 7 3 | 1 1 | 51 | | -0.686477 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.041212 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.041212 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.063201 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.054734 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.063201 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.054734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040539 ******************************************************************************* -------------------------- 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= 0.586249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1723313387 4.6893742701 2 0.2187197931 5.9516683252 3 0.5784102407 15.7393432914 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.186627622756319 @@ 5 2 -109.140239168376908 @@ 5 3 -108.780548720779365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3534 % Double Excitation Contribution (+/-): 0.1632 % / 0.4834 % ||T1||/||T2|| : 12.3954 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 | | 0.692245 | | 7 3 | 1 1 | 51 | | 0.692245 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003733 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005331 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005783 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005331 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005783 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003733 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003624 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003624 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008766 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003470 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004000 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005381 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003264 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004370 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011232 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004949 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004404 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005249 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003264 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004000 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004949 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004370 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004404 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005249 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003494 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004772 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008766 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009419 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004523 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003239 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010077 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003470 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003326 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011232 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005381 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003970 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003523 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003970 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003523 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003924 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011835 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003473 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003944 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011835 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003944 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006907 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003549 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005286 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003750 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003487 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004325 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003641 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003665 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006152 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003406 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005262 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006907 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003408 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006377 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003463 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003244 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003497 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013322 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004613 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004552 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006646 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006428 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012239 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003244 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008185 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003497 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003628 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004896 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012239 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011835 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003944 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003924 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011835 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003473 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003944 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003549 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005286 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003750 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003487 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004325 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003641 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003665 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006152 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006907 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003406 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005262 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006907 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003408 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003244 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012239 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006377 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003463 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003244 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008185 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012239 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003497 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003497 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013322 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004613 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004552 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006646 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006428 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003628 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004896 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003264 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003264 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004772 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010077 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003326 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009419 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004523 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003494 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3146 % Double Excitation Contribution (+/-): 0.1085 % / 0.5769 % ||T1||/||T2|| : 12.0375 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 | | -0.695020 | | 7 3 | 1 1 | 51 | | 0.695020 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003373 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.005167 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005670 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005167 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005670 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003373 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003766 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003766 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008727 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013741 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004306 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004523 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012690 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003422 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005410 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005142 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003422 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010622 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004804 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004373 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005223 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003414 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004083 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003870 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004523 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004804 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003422 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004373 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005223 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004083 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006269 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.008727 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012690 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003422 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005410 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003414 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003870 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004743 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013741 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004306 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010622 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005142 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003525 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003525 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003867 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011993 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003472 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004009 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004039 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004734 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003858 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003699 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004289 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003722 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003654 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005978 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003748 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005081 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006517 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003415 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.006137 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003953 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003440 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | -0.005199 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004695 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.013593 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004597 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004550 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.006892 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006617 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012057 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003415 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004158 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.003334 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004846 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004039 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003867 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011993 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003472 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004009 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004734 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003858 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003699 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004289 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003722 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003654 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005978 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003748 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005081 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006517 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003415 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003415 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004158 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004695 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006137 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | 0.005199 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003953 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012057 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003440 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013593 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004597 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004550 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006892 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006617 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003334 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004846 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005327 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006703 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003672 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.006548 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004898 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004956 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007391 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003618 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005327 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006703 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003672 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006269 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.006548 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004743 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003618 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004898 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004956 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.003312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0547 % Double Excitation Contribution (+/-): 0.3480 % / 2.5973 % ||T1||/||T2|| : 5.7404 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 | | 0.911941 | | 5 1 | 2 3 | 30 | | -0.284848 | | 5 1 | 3 3 | 31 | | -0.215751 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.047181 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.047181 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.067619 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.067619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197033 Printed all double excitations greater than 0.034324 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= 0.578410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172369 4.690410 2 0.218792 5.953629 3 0.578436 15.740046 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.780522884190233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3534 % Double Excitation Contribution (+/-): 0.1632 % / 0.4834 % ||T1||/||T2|| : 12.3954 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 | | 0.692245 | | 7 3 | 1 1 | 51 | | 0.692245 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003733 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005331 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005783 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005331 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005783 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003733 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003624 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003624 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008766 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003470 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003999 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005382 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003264 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004369 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011232 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004949 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004404 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005249 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003264 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003999 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004949 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004369 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004404 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005249 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003494 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004772 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008766 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009419 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004523 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003239 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010077 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003470 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003326 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011232 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005382 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003970 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003524 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003970 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003524 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003924 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011835 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003473 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003944 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011835 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003944 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006907 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003549 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005286 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003750 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003487 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004324 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003641 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003665 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006152 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003406 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005262 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006907 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003408 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006377 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003463 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003244 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003497 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013322 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004612 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004552 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006645 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006427 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012239 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003244 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008185 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003497 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003628 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004896 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012239 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011835 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003944 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003924 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011835 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003473 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003944 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003549 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005286 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003750 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003487 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004324 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003641 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003665 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006152 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006907 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003406 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005262 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006907 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003408 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003244 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012239 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006377 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003463 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003244 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008185 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012239 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003497 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003497 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013322 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004612 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004552 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006645 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006427 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003628 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004896 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003264 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003264 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004772 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010077 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003326 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009419 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004523 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003494 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3146 % Double Excitation Contribution (+/-): 0.1085 % / 0.5769 % ||T1||/||T2|| : 12.0375 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 | | -0.695020 | | 7 3 | 1 1 | 51 | | 0.695020 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003373 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.005167 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005670 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005167 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005670 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003373 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003766 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003766 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008727 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013741 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004306 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004523 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012690 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003422 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005410 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005142 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003422 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010622 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004804 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004373 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005223 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003414 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004083 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003870 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004523 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004804 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003422 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004373 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005223 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004083 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006269 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.008727 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012690 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003422 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005410 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003414 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003870 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004743 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013741 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004306 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010622 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005142 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003525 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003525 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003867 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011993 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003472 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004009 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004039 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004734 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003858 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003699 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004289 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003722 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003654 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005978 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003748 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005081 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006517 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003415 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.006137 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003953 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003440 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | -0.005199 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004695 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.013593 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004597 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004550 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.006892 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006617 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012057 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003415 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004158 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.003334 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004846 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004039 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003867 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011993 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003472 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004009 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004734 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003858 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003699 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004289 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003722 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003654 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005978 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003748 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005081 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006517 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003415 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003415 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004158 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004695 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006137 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | 0.005199 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003953 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012057 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003440 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013593 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004597 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004550 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006892 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006617 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003334 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004846 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005327 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006703 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003672 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.006548 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004898 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004956 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007391 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003618 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005327 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006703 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003672 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006269 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.006548 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004743 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003618 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004898 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004956 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.003312 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0563 % Double Excitation Contribution (+/-): 0.3477 % / 2.5959 % ||T1||/||T2|| : 5.7421 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 | | 0.911955 | | 5 1 | 2 3 | 30 | | -0.284842 | | 5 1 | 3 3 | 31 | | -0.215754 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.047162 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.047162 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.067600 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.067600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197034 Printed all double excitations greater than 0.034314 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= 0.218792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174053 4.736230 2 0.221730 6.033589 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= 0.221730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174043 4.735949 2 0.221711 6.033074 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.137247560656618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3595 % Double Excitation Contribution (+/-): 0.1624 % / 0.4781 % ||T1||/||T2|| : 12.4546 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 | | 0.692081 | | 7 3 | 1 1 | 51 | | 0.692081 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003759 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005341 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005786 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005341 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005786 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003759 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003634 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003634 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008610 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003416 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003914 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005358 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003256 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004231 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011091 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004903 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004360 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005204 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003256 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003914 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004903 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004231 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004360 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005204 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003464 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004873 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008610 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009306 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004487 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003223 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010142 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003416 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003375 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011091 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005358 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003994 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003546 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003994 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003546 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003890 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011784 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003463 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003938 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011784 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003938 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006875 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003546 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005235 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003711 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003474 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004321 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003637 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003656 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006140 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003385 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005196 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006875 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003410 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006381 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003463 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003243 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003492 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013143 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004568 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004408 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006538 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006360 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012193 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003243 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008158 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003492 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003636 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004888 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012193 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011784 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003938 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003890 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011784 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003463 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003938 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003546 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005235 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003711 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003474 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004321 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003637 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003656 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006140 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006875 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003385 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005196 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006875 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003410 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003243 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012193 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006381 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003463 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003243 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008158 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012193 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003492 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003492 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013143 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004568 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004408 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006538 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006360 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003636 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004888 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003256 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003256 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004873 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010142 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003375 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009306 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004487 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003464 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.003201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3178 % Double Excitation Contribution (+/-): 0.1070 % / 0.5752 % ||T1||/||T2|| : 12.0662 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 | | -0.694867 | | 7 3 | 1 1 | 51 | | 0.694867 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003397 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.005186 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005689 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005186 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005689 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.003397 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003781 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003781 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009044 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.014007 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004447 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.004429 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012609 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003432 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005385 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005109 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003316 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010477 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004761 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004334 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005176 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003418 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004054 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003851 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004429 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004761 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003316 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004334 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005176 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004054 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006078 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.009044 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012609 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003432 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005385 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003418 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003851 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004663 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.014007 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004447 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010477 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005109 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003548 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003548 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003841 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011940 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003466 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004004 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004035 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.003305 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004701 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003819 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003689 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004289 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003721 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003647 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005971 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003729 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005034 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006481 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003421 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.006151 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003313 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003943 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003434 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | -0.005194 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004685 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.013449 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004563 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004371 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.006793 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006562 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012001 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003420 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004152 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.003344 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004835 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004035 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003841 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011940 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003466 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004004 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003305 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004701 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003819 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003689 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004289 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003721 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003647 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005971 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003729 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005034 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006481 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003421 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003420 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004152 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004685 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006151 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | 0.005194 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003313 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003943 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012001 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003434 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013449 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004563 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004371 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006793 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006562 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003344 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004835 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005309 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006676 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003650 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.006479 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004894 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004935 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007360 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003583 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005309 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006676 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003650 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006078 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.006479 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004663 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003583 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004894 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004935 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003304 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174238 4.741247 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174237 4.741229 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 -109.184721981222182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3603 % Double Excitation Contribution (+/-): 0.1622 % / 0.4775 % ||T1||/||T2|| : 12.4624 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 | | 0.692070 | | 7 3 | 1 1 | 51 | | 0.692070 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003759 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005338 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005787 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005338 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005787 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003759 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003633 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003633 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008592 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003411 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003909 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005353 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003254 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004218 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011073 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004898 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004354 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005197 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003254 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003909 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004898 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004218 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004354 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005197 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003459 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004877 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008592 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009288 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004481 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003219 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010147 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003411 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003380 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011073 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005353 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003994 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003549 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003994 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003549 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003886 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011777 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003462 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003937 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011777 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003937 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006871 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003546 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005229 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003707 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003472 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004320 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003635 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003655 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006138 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003382 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005190 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006871 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003411 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006382 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.003463 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003243 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003492 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013127 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004563 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004398 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006529 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006353 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012188 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003243 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008152 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003492 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003637 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004887 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012188 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011777 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003937 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003886 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011777 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003462 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003937 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003546 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005229 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003707 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003472 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004320 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003635 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003655 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006138 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006871 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003382 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005190 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006871 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003411 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003243 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012188 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006382 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003463 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003243 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008152 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012188 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003492 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003492 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013127 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004563 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004398 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006529 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006353 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003637 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004887 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003254 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003254 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004877 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010147 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003380 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009288 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004481 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003459 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 ******************************************************************************* -------------------------- 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= 0.772382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2670641370 7.2671848415 2 0.6259441710 17.0328073320 3 0.6965716753 18.9546794873 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.091894824471723 @@ 6 2 -108.733014790469809 @@ 6 3 -108.662387286172702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4974 % Double Excitation Contribution : 7.5026 % ||T1||/||T2|| : 3.5112 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 | | 0.950962 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064411 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.164063 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101939 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.064016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192351 Printed all double excitations greater than 0.054782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0024 % Double Excitation Contribution : 9.9976 % ||T1||/||T2|| : 3.0004 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 | | 0.889638 | | 5 2 | 2 1 | 26 | | -0.213205 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.188713 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.065497 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.085453 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.074702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.189739 Printed all double excitations greater than 0.063238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9187 % Double Excitation Contribution : 68.0813 % ||T1||/||T2|| : 0.6847 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 | | 0.247534 | | 6 1 | 1 2 | 9 | | -0.470251 | | 6 1 | 1 3 | 17 | | 0.122760 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.585206 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.204849 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.475804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.112993 Printed all double excitations greater than 0.165023 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= 0.696572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267535 7.279989 2 0.626982 17.061042 3 0.699352 19.030324 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= 0.699352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267519 7.279557 2 0.626947 17.060098 3 0.699255 19.027696 Converged root to diff. 0.000097 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.659703970117832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5537 % Double Excitation Contribution : 7.4463 % ||T1||/||T2|| : 3.5256 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 | | 0.951245 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064200 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.163335 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101425 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192410 Printed all double excitations greater than 0.054576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2406 % Double Excitation Contribution : 9.7594 % ||T1||/||T2|| : 3.0408 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 | | 0.891208 | | 5 2 | 2 1 | 26 | | -0.213454 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.184365 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.065386 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.085201 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.072135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.189990 Printed all double excitations greater than 0.062480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1603 % Double Excitation Contribution : 67.8397 % ||T1||/||T2|| : 0.6885 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 | | 0.242663 | | 6 1 | 1 2 | 9 | | -0.475018 | | 6 1 | 1 3 | 17 | | 0.122873 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.584267 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.203755 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.474805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.113420 Printed all double excitations greater than 0.164730 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= 0.626947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267946 7.291172 2 0.627863 17.085020 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= 0.627863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267941 7.291040 2 0.627852 17.084728 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.731106755991476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6050 % Double Excitation Contribution : 7.3950 % ||T1||/||T2|| : 3.5387 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 | | 0.951503 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064016 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.162660 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.100956 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192463 Printed all double excitations greater than 0.054387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4440 % Double Excitation Contribution : 9.5560 % ||T1||/||T2|| : 3.0765 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 | | 0.892572 | | 5 2 | 2 1 | 26 | | -0.213621 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.180567 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.065292 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.084964 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.069880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.190204 Printed all double excitations greater than 0.061825 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269797 7.341549 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269789 7.341341 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.089169620336875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8168 % Double Excitation Contribution : 7.1832 % ||T1||/||T2|| : 3.5946 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 | | 0.952571 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.063225 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.159896 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.098984 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.062280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.192683 Printed all double excitations greater than 0.053603 ******************************************************************************* -------------------------- 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= 0.750881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2219959784 6.0408178606 2 0.5918059918 16.1038602206 3 0.6499816160 17.6868994826 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.136962983133344 @@ 6 2 -108.767152969707610 @@ 6 3 -108.708977345498866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4015 % Double Excitation Contribution (+/-): 0.2900 % / 1.3085 % ||T1||/||T2|| : 7.8460 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 | | 0.979023 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033795 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059896 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.030926 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8725 % Double Excitation Contribution (+/-): 0.2392 % / 1.8883 % ||T1||/||T2|| : 6.7826 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 | | 0.894057 | | 5 2 | 2 1 | 26 | | -0.307487 | | 5 2 | 3 1 | 27 | | -0.252239 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.077859 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.053526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1843 % Double Excitation Contribution (+/-): 15.4785 % / 69.3371 % ||T1||/||T2|| : 0.4231 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 | | -0.142323 | | 5 2 | 1 1 | 25 | | -0.136888 | | 6 1 | 1 2 | 9 | | 0.308830 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.511319 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.377247 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.598990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.077934 Printed all double excitations greater than 0.184191 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= 0.649982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222647 6.058531 2 0.592986 16.135976 3 0.654087 17.798601 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= 0.654087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222629 6.058046 2 0.592949 16.134962 3 0.653927 17.794270 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= 0.653927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222630 6.058064 2 0.592950 16.135001 3 0.653933 17.794426 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.705025828879883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4136 % Double Excitation Contribution (+/-): 0.2878 % / 1.2986 % ||T1||/||T2|| : 7.8762 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 | | 0.979055 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033768 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059563 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.030764 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9412 % Double Excitation Contribution (+/-): 0.2335 % / 1.8252 % ||T1||/||T2|| : 6.8973 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 | | 0.894026 | | 5 2 | 2 1 | 26 | | -0.307935 | | 5 2 | 3 1 | 27 | | -0.252723 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.075161 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.052725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3935 % Double Excitation Contribution (+/-): 15.2131 % / 69.3934 % ||T1||/||T2|| : 0.4265 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 | | -0.144218 | | 5 2 | 1 1 | 25 | | -0.124814 | | 6 1 | 1 2 | 9 | | 0.316751 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.509510 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.373810 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.601142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.078469 Printed all double excitations greater than 0.183964 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= 0.592950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222990 6.067867 2 0.593605 16.152823 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= 0.593605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222987 6.067797 2 0.593600 16.152676 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.765359040599321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4197 % Double Excitation Contribution (+/-): 0.2865 % / 1.2938 % ||T1||/||T2|| : 7.8918 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 | | 0.979073 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033759 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059407 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.030661 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9779 % Double Excitation Contribution (+/-): 0.2307 % / 1.7915 % ||T1||/||T2|| : 6.9608 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 | | 0.894058 | | 5 2 | 2 1 | 26 | | -0.308070 | | 5 2 | 3 1 | 27 | | -0.252929 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.073713 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.052206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028440 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224893 6.119649 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224888 6.119501 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.134071431810682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.2798 % / 1.2638 % ||T1||/||T2|| : 7.9863 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 | | 0.979180 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.033608 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.058362 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.030121 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 ******************************************************************************* -------------------------- 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= 0.772382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2670641370 7.2671848415 2 0.6259441710 17.0328073320 3 0.6965716753 18.9546794873 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.091894824471723 @@ 7 2 -108.733014790469809 @@ 7 3 -108.662387286172716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4974 % Double Excitation Contribution : 7.5026 % ||T1||/||T2|| : 3.5112 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 | | 0.950962 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064411 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101939 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.164063 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.064016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192351 Printed all double excitations greater than 0.054782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0024 % Double Excitation Contribution : 9.9976 % ||T1||/||T2|| : 3.0004 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 | | 0.889638 | | 5 3 | 2 1 | 29 | | -0.213205 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.188713 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.065497 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.074702 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.085453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.189739 Printed all double excitations greater than 0.063238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.9187 % Double Excitation Contribution : 68.0813 % ||T1||/||T2|| : 0.6847 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 | | 0.247534 | | 7 1 | 1 2 | 9 | | -0.470251 | | 7 1 | 1 3 | 17 | | 0.122760 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.204849 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.585206 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.475804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.112993 Printed all double excitations greater than 0.165023 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= 0.696572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267535 7.279989 2 0.626982 17.061042 3 0.699352 19.030324 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= 0.699352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267519 7.279557 2 0.626947 17.060098 3 0.699255 19.027696 Converged root to diff. 0.000097 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.659703970117832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5537 % Double Excitation Contribution : 7.4463 % ||T1||/||T2|| : 3.5256 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 | | 0.951245 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064200 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101425 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.163335 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192410 Printed all double excitations greater than 0.054576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2406 % Double Excitation Contribution : 9.7594 % ||T1||/||T2|| : 3.0408 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 | | 0.891208 | | 5 3 | 2 1 | 29 | | -0.213454 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.184365 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.065386 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.072135 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.085201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.189990 Printed all double excitations greater than 0.062480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1603 % Double Excitation Contribution : 67.8397 % ||T1||/||T2|| : 0.6885 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 | | 0.242663 | | 7 1 | 1 2 | 9 | | -0.475018 | | 7 1 | 1 3 | 17 | | 0.122873 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.203755 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.584267 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.474805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.113420 Printed all double excitations greater than 0.164730 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= 0.626947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267946 7.291172 2 0.627863 17.085020 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= 0.627863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267941 7.291040 2 0.627852 17.084728 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.731106755991476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6050 % Double Excitation Contribution : 7.3950 % ||T1||/||T2|| : 3.5387 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 | | 0.951503 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064016 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.100956 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.162660 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192463 Printed all double excitations greater than 0.054387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4440 % Double Excitation Contribution : 9.5560 % ||T1||/||T2|| : 3.0765 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 | | 0.892572 | | 5 3 | 2 1 | 29 | | -0.213621 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.180567 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.065292 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.069880 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.084964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.190204 Printed all double excitations greater than 0.061825 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269797 7.341549 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269789 7.341341 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.089169620336875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8168 % Double Excitation Contribution : 7.1832 % ||T1||/||T2|| : 3.5946 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 | | 0.952571 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.063225 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.098984 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.159896 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.192683 Printed all double excitations greater than 0.053603 ******************************************************************************* -------------------------- 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= 0.750881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2219959784 6.0408178606 2 0.5918059918 16.1038602206 3 0.6499816160 17.6868994826 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.136962983133358 @@ 7 2 -108.767152969707610 @@ 7 3 -108.708977345498866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4015 % Double Excitation Contribution (+/-): 0.2900 % / 1.3085 % ||T1||/||T2|| : 7.8460 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 | | 0.979023 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.030926 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059896 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033795 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8725 % Double Excitation Contribution (+/-): 0.2392 % / 1.8883 % ||T1||/||T2|| : 6.7826 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 | | 0.894057 | | 5 3 | 2 1 | 29 | | -0.307487 | | 5 3 | 3 1 | 30 | | -0.252239 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.077859 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.053526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197861 Printed all double excitations greater than 0.029172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1843 % Double Excitation Contribution (+/-): 15.4785 % / 69.3371 % ||T1||/||T2|| : 0.4231 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 | | -0.142323 | | 5 3 | 1 1 | 28 | | -0.136888 | | 7 1 | 1 2 | 9 | | 0.308830 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.377247 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.511319 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.598990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.077934 Printed all double excitations greater than 0.184191 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= 0.649982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222647 6.058531 2 0.592986 16.135976 3 0.654087 17.798601 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= 0.654087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222629 6.058046 2 0.592949 16.134962 3 0.653927 17.794270 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= 0.653927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222630 6.058064 2 0.592950 16.135001 3 0.653933 17.794426 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.705025828879883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4136 % Double Excitation Contribution (+/-): 0.2878 % / 1.2986 % ||T1||/||T2|| : 7.8762 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 | | 0.979055 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.030764 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059563 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033768 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198407 Printed all double excitations greater than 0.025191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9412 % Double Excitation Contribution (+/-): 0.2335 % / 1.8252 % ||T1||/||T2|| : 6.8973 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 | | 0.894026 | | 5 3 | 2 1 | 29 | | -0.307935 | | 5 3 | 3 1 | 30 | | -0.252723 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.075161 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.052725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3935 % Double Excitation Contribution (+/-): 15.2131 % / 69.3934 % ||T1||/||T2|| : 0.4265 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 | | -0.144218 | | 5 3 | 1 1 | 28 | | -0.124814 | | 7 1 | 1 2 | 9 | | 0.316751 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.373810 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.509510 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.601142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.078469 Printed all double excitations greater than 0.183964 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= 0.592950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222990 6.067867 2 0.593605 16.152823 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= 0.593605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222987 6.067797 2 0.593600 16.152676 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.765359040599321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4197 % Double Excitation Contribution (+/-): 0.2865 % / 1.2938 % ||T1||/||T2|| : 7.8918 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 | | 0.979073 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.030661 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059407 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033759 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9779 % Double Excitation Contribution (+/-): 0.2307 % / 1.7915 % ||T1||/||T2|| : 6.9608 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 | | 0.894058 | | 5 3 | 2 1 | 29 | | -0.308070 | | 5 3 | 3 1 | 30 | | -0.252929 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.073713 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.052206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028440 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224893 6.119649 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224888 6.119501 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.134071431810696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.2798 % / 1.2638 % ||T1||/||T2|| : 7.9863 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 | | 0.979180 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.030121 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.058362 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.033608 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 ******************************************************************************* -------------------------- 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= 0.890913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2530804345 6.8866689392 2 0.2706245306 7.3640680777 3 0.8668873867 23.5892057454 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.105878527005473 @@ 8 2 -109.088334430947683 @@ 8 3 -108.492071574838576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3825 % Double Excitation Contribution : 2.6175 % ||T1||/||T2|| : 6.0995 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 | | 0.690832 | | 7 2 | 1 1 | 10 | | -0.690832 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.006839 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.006839 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009224 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.010580 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009224 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.010580 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012648 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.013086 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.007442 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.022924 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.015147 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009487 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.017954 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022491 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.007962 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009487 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014716 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014454 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.013086 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.007442 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.017954 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022491 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.007962 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009487 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.022924 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.015147 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009487 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014716 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012648 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014454 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023354 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.007770 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023354 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.007770 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.006802 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.009008 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007937 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.008817 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007198 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007516 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.011745 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.013262 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.013262 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.009351 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.009351 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006593 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.010413 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.010413 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.007029 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024419 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006593 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.007029 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.006530 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.010185 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024419 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023353 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.007770 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023353 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.007770 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.013262 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.006802 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.009008 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007937 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.008817 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007198 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007516 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.011745 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.013262 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006593 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.010413 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006593 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.009351 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.009351 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.010413 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024419 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024419 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.007029 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.007029 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.006530 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.010185 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.013086 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.010869 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009487 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010407 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.007442 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.017062 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006605 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010220 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.006980 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.009345 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014716 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018868 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.018213 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009487 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009556 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.007442 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.010869 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.013086 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009487 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.018213 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009487 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010220 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018868 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.017062 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.006980 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.009345 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014716 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006605 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009556 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197365 Printed all double excitations greater than 0.006471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8155 % Double Excitation Contribution : 4.1845 % ||T1||/||T2|| : 4.7851 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 | | 0.686524 | | 7 2 | 1 1 | 10 | | 0.686524 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.067217 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.056146 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.067217 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.056146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195771 Printed all double excitations greater than 0.040912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4485 % Double Excitation Contribution : 28.5515 % ||T1||/||T2|| : 1.5819 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 | | 0.593013 | | 7 2 | 2 1 | 11 | | 0.593025 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.121110 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.121112 | | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.160220 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.158151 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.160198 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.158154 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.136334 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.125795 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.117333 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.125791 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.136332 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.117331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.169054 Printed all double excitations greater than 0.106867 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= 0.866887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253527 6.898825 2 0.271087 7.376649 3 0.867382 23.602669 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= 0.867382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253519 6.898590 2 0.271078 7.376403 3 0.867373 23.602422 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.491585895306017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3799 % Double Excitation Contribution : 2.6201 % ||T1||/||T2|| : 6.0965 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 | | 0.690806 | | 7 2 | 1 1 | 10 | | -0.690806 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.006842 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.006842 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009231 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.010587 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009231 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.010587 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012649 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.013084 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.007440 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.022990 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.015213 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009484 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.018005 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.022547 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.007986 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009484 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014713 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014459 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.013084 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.007440 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.018005 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.022547 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.007986 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009484 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.022990 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.015213 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009484 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014713 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012649 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014459 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023349 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.007770 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023349 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.007770 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.006803 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.009004 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007930 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.008820 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007197 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007517 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.011745 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.013261 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.013261 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.009352 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.009352 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006593 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.010417 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.010417 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.007028 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024415 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006593 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.007028 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.006535 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.010183 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024415 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023349 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.007770 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023349 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.007770 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.013261 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.006803 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.009004 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007930 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.008820 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007197 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007517 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.011745 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.013261 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006593 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.010417 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006593 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.009352 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.009352 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.010417 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024415 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024415 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.007028 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.007028 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.006535 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.010183 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.013084 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.010940 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009484 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010398 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.007440 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.017052 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006602 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010216 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.006947 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.009315 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014713 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018862 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.018274 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009484 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009547 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.007440 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.010940 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.013084 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009484 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.018274 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009484 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010216 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018862 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.017052 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.006947 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.009315 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014713 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006602 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009547 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.006475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8194 % Double Excitation Contribution : 4.1806 % ||T1||/||T2|| : 4.7875 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 | | 0.686522 | | 7 2 | 1 1 | 10 | | 0.686521 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.066995 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.056071 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.066994 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.056071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195775 Printed all double excitations greater than 0.040893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6500 % Double Excitation Contribution : 27.3500 % ||T1||/||T2|| : 1.6298 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 | | 0.597778 | | 7 2 | 2 1 | 11 | | 0.597798 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.121820 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.121823 | | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.141270 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.156541 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.141072 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.156546 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.137303 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.123879 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.118062 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.123863 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.137300 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.118059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.170470 Printed all double excitations greater than 0.104594 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= 0.271078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261350 7.111709 2 0.279262 7.599093 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= 0.279262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261276 7.109671 2 0.279178 7.596830 Converged root to diff. 0.000083 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.079780580460067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3440 % Double Excitation Contribution : 2.6560 % ||T1||/||T2|| : 6.0540 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 | | 0.690365 | | 7 2 | 1 1 | 10 | | -0.690365 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.006905 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.006905 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009350 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.010711 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009350 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.010711 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012659 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.013024 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.007380 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.024054 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.016223 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009438 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.018804 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.023359 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.008367 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009438 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014638 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014540 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.013024 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.007380 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.018804 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.023359 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.008367 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009438 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.024054 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.016223 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009438 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014638 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012659 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014540 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006524 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006524 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023247 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.007762 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023247 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.007762 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.006821 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.008896 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007767 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.008807 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007185 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007514 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.011723 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.013186 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.013186 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.009352 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.009352 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006598 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.010459 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.010459 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.007017 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024316 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006598 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.007017 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.006598 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.010162 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024316 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023247 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.007762 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023247 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.007762 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.013186 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.006821 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.008896 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007767 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.008807 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007185 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007514 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.011723 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.013186 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006598 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.010459 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006598 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.009352 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.009352 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.010459 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024316 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024316 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.007017 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.007017 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.006598 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.010162 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.013024 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.006558 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.012054 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009438 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010226 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.007380 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.016831 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006543 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010131 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.008799 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014638 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018712 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.019190 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009438 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009380 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.007380 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.006558 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.012054 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.013024 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009438 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.019190 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009438 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010131 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018712 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.016831 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.008799 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014638 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006543 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009380 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.006519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8914 % Double Excitation Contribution : 4.1086 % ||T1||/||T2|| : 4.8310 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 | | 0.686475 | | 7 2 | 1 1 | 10 | | 0.686475 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.063197 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.054744 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.063197 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.054744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040540 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261440 7.114131 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.261440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.261438 7.114091 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.097520936915217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3440 % Double Excitation Contribution : 2.6560 % ||T1||/||T2|| : 6.0540 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 | | 0.690365 | | 7 2 | 1 1 | 10 | | -0.690365 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.006905 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.006905 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009350 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.010711 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009350 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.010711 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.012659 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.013024 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.007380 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.024054 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.016223 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009438 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.018804 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.023359 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | 0.008367 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009438 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.014638 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014540 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.013024 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | -0.007380 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.018804 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.023359 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | -0.008367 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009438 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.024054 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.016223 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009438 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.014638 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.012659 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014540 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006524 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006524 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023247 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.007762 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023247 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.007762 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.006821 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.008896 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007767 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | 0.008807 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | -0.007185 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | -0.007514 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.011723 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | 0.013186 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.013186 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.009352 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.009352 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006598 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.010459 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.010459 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.007017 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024316 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006598 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | 0.007017 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.006598 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | -0.010162 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024316 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023247 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.007762 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023247 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.007762 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | -0.013186 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.006821 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | -0.008896 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007767 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | -0.008807 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | 0.007185 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | 0.007514 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.011723 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.013186 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006598 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.010459 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006598 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.009352 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.009352 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.010459 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024316 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024316 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | -0.007017 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.007017 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.006598 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | 0.010162 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.013024 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.006558 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | 0.012054 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009438 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010226 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.007380 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.016831 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006543 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010131 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.008799 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014638 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018712 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.019190 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009438 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009380 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.007380 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.006558 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | -0.012054 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.013024 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009438 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.019190 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009438 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010131 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018712 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.016831 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.008799 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014638 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006543 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009380 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.006519 ******************************************************************************* -------------------------- 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= 0.795743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2164064703 5.8887196089 2 0.2458235389 6.6891987662 3 0.6833163641 18.5939841196 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.142552491203205 @@ 8 2 -109.113135422557832 @@ 8 3 -108.675642597438454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3130 % Double Excitation Contribution (+/-): 0.1096 % / 0.5774 % ||T1||/||T2|| : 12.0231 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 | | 0.695139 | | 7 2 | 1 1 | 10 | | 0.695139 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003355 | | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003755 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003355 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | 0.003755 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005151 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005653 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005151 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005653 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007185 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006638 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006770 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012539 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009217 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003601 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003834 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006411 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012539 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004802 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009217 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003601 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006638 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006770 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007185 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003834 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003506 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003506 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012026 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004012 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003884 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004040 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003475 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004752 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003885 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003705 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004290 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003722 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003657 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005983 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006541 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003767 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005112 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003409 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004699 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013690 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004619 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006122 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003411 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004161 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.005199 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004682 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006957 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.006652 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004968 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003958 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003444 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003326 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004850 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012092 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003884 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004040 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003475 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012026 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004012 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006541 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004752 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003885 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003705 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004290 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003722 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003657 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005983 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003767 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005112 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003409 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006122 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.005199 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003411 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004699 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003958 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004161 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004968 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012092 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003444 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013690 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004619 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004682 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006957 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.006652 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003326 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004850 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005339 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006719 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005054 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004902 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004401 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005255 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003505 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003688 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005265 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005164 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004778 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004592 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007409 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009198 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005967 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004836 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003505 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003688 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006411 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004802 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005054 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005339 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006719 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004902 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004778 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005967 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005164 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009198 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005265 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004592 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007409 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004836 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004401 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.003315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7921 % Double Excitation Contribution (+/-): 0.1335 % / 1.0744 % ||T1||/||T2|| : 9.0438 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 | | -0.695439 | | 7 2 | 1 1 | 10 | | 0.695439 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.034272 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.028471 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.034272 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.028471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198788 Printed all double excitations greater than 0.021981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9631 % Double Excitation Contribution (+/-): 0.6419 % / 97.3949 % ||T1||/||T2|| : 0.1415 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 | | 0.065224 | | 8 1 | 1 3 | 7 | | -0.117979 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.680723 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.680723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.028022 Printed all double excitations greater than 0.198027 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= 0.683316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217718 5.924417 2 0.247434 6.733030 3 0.687380 18.704572 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= 0.687380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217676 5.923273 2 0.247386 6.731710 3 0.687239 18.700724 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= 0.687239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217678 5.923313 2 0.247387 6.731756 3 0.687244 18.700853 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.671715231241819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3139 % Double Excitation Contribution (+/-): 0.1090 % / 0.5771 % ||T1||/||T2|| : 12.0310 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 | | 0.695072 | | 7 2 | 1 1 | 10 | | 0.695072 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003364 | | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003761 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003364 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | 0.003761 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005161 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005662 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005161 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005662 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007173 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006704 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006847 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012566 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009272 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003624 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003838 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006335 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012566 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004767 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009272 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003624 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006704 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006847 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007173 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003838 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003518 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003518 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012006 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004011 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003874 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004040 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003473 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004742 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003871 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003702 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004289 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003723 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003655 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005981 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006527 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003757 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005096 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003412 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004697 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013634 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004607 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006129 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003414 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004159 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.005199 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004607 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006919 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.006632 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004960 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003955 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003442 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003334 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004847 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012071 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003874 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004040 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003473 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012006 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004011 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006527 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004742 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003871 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003702 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004289 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003723 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003655 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005981 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003757 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005096 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003412 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006129 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.005199 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003414 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004697 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003955 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004159 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004960 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012071 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003442 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013634 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004607 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004607 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006919 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.006632 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003334 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004847 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005333 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006709 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005130 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004900 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004387 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005237 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003465 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003679 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005245 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005150 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004663 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004554 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007398 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009166 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006041 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004822 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003465 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003679 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006335 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004767 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005130 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005333 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006709 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004900 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004663 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006041 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005150 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009166 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005245 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004554 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007398 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004822 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004387 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.003313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8013 % Double Excitation Contribution (+/-): 0.1329 % / 1.0658 % ||T1||/||T2|| : 9.0789 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 | | -0.695405 | | 7 2 | 1 1 | 10 | | 0.695405 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.033763 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.028305 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.033763 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.028305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9973 % Double Excitation Contribution (+/-): 0.6367 % / 97.3660 % ||T1||/||T2|| : 0.1428 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 | | 0.066155 | | 8 1 | 1 3 | 7 | | -0.118851 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.680553 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.680553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.028265 Printed all double excitations greater than 0.197993 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= 0.247387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221531 6.028164 2 0.252153 6.861437 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= 0.252153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221499 6.027307 2 0.252116 6.860437 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.106842518182745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3176 % Double Excitation Contribution (+/-): 0.1071 % / 0.5753 % ||T1||/||T2|| : 12.0639 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 | | 0.694877 | | 7 2 | 1 1 | 10 | | 0.694877 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003395 | | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003780 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003395 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | 0.003780 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005185 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005688 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005185 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005688 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007134 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006880 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007034 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012630 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009401 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003680 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003847 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006091 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012630 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004668 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009401 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003680 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006880 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007034 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007134 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003847 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003547 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003547 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011943 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004005 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003843 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004035 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003467 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003305 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004703 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003822 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003690 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004289 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003721 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003648 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005972 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006484 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003731 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005038 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003420 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004686 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013459 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004565 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006150 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.003312 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003420 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004152 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.005195 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004383 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006800 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.006566 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004936 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003944 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003434 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003344 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004836 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012005 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003843 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004035 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003467 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011943 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004005 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006484 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003305 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004703 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003822 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003690 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004289 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003721 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003648 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005972 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003731 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005038 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003420 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006150 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.005195 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.003312 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003420 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004686 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003944 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004152 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004936 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012005 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003434 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013459 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004565 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004383 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006800 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.006566 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003344 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004836 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005310 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006678 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005321 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004894 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004337 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005179 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003324 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003652 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005182 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005111 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004340 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004436 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007362 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009066 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006228 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004764 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003324 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003652 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006091 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004668 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005321 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005310 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006678 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004894 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004340 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006228 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005111 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009066 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005182 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004436 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007362 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004764 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004337 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.003304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8300 % Double Excitation Contribution (+/-): 0.1308 % / 1.0392 % ||T1||/||T2|| : 9.1908 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 | | -0.695317 | | 7 2 | 1 1 | 10 | | 0.695317 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.032290 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.027787 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.032290 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.027787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021633 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221712 6.033101 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221711 6.033064 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.137247946808372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3178 % Double Excitation Contribution (+/-): 0.1070 % / 0.5752 % ||T1||/||T2|| : 12.0660 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 | | 0.694870 | | 7 2 | 1 1 | 10 | | 0.694870 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003397 | | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003781 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003397 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | 0.003781 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005186 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005689 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005186 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005689 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007131 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006887 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007041 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012632 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009406 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003683 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003846 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006078 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012632 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004664 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009406 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003683 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006887 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007041 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007131 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003846 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003548 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003548 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011940 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004004 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003841 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004034 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003467 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003306 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004702 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003820 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003689 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004289 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003720 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003647 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005971 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006482 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003729 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005035 | | 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003421 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004685 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013451 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004563 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006152 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.003313 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003420 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004152 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.005194 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004374 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006795 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.006563 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004935 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003943 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003434 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003344 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004835 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012002 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003841 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004034 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003467 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011940 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004004 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006482 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003306 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004702 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003820 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003689 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004289 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003720 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003647 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005971 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003729 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005035 | | 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003421 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006152 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.005194 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.003313 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003420 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004685 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003943 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004152 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004935 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012002 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003434 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013451 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004563 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004374 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006795 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.006563 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003344 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004835 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005308 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006676 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005329 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004894 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004333 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005176 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003317 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003651 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005178 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005109 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004326 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004431 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007360 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009059 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006236 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004761 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003317 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003651 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006078 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004664 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005329 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005308 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006676 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004894 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004326 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006236 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005109 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009059 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005178 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004431 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007360 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004761 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004333 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003304 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8920717143 Total MP2 energy: -109.3522548756 Total CC2 energy: -109.3666333831 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6476414 | 17.62322 | 142140.857 | 93.79 | | ^1Ag | 2 | 0.7762423 | 21.12263 | 170365.488 | 91.62 | | ^1Ag | 3 | 0.7867397 | 21.40828 | 172669.398 | 92.68 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6118349 | 16.64887 | 134282.231 | 98.00 | | ^3Ag | 2 | 0.7338619 | 19.96940 | 161064.076 | 98.28 | | ^3Ag | 3 | 0.7718204 | 21.00230 | 169394.995 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4845540 | 13.18539 | 106347.316 | 89.26 | | ^1B3u | 2 | 0.6793179 | 18.48518 | 149093.050 | 96.65 | | ^1B3u | 3 | 0.7548702 | 20.54106 | 165674.858 | 93.57 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3969711 | 10.80213 | 87125.089 | 97.77 | | ^3B3u | 2 | 0.6537082 | 17.78830 | 143472.354 | 99.01 | | ^3B3u | 3 | 0.7466383 | 20.31706 | 163868.174 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4845540 | 13.18539 | 106347.316 | 89.26 | | ^1B2u | 2 | 0.6793179 | 18.48518 | 149093.050 | 96.65 | | ^1B2u | 3 | 0.7548702 | 20.54106 | 165674.858 | 93.57 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3969711 | 10.80213 | 87125.089 | 97.77 | | ^3B2u | 2 | 0.6537082 | 17.78830 | 143472.354 | 99.01 | | ^3B2u | 3 | 0.7466383 | 20.31706 | 163868.174 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7871175 | 21.41856 | 172752.332 | 94.19 | | ^1B1g | 2 | 0.7926299 | 21.56856 | 173962.162 | 94.78 | | ^1B1g | 3 | 1.2073967 | 32.85494 | 264992.943 | 88.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7773107 | 21.15170 | 170599.981 | 98.62 | | ^3B1g | 2 | 0.7927561 | 21.57199 | 173989.862 | 98.37 | | ^3B1g | 3 | 1.2031127 | 32.73836 | 264052.710 | 95.28 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3150064 | 8.57176 | 69135.906 | 97.56 | | ^1B1u | 2 | 0.4846574 | 13.18820 | 106370.008 | 97.10 | | ^1B1u | 3 | 0.6381911 | 17.36606 | 140066.761 | 94.24 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2089385 | 5.68550 | 45856.691 | 99.46 | | ^3B1u | 2 | 0.2518125 | 6.85217 | 55266.466 | 99.43 | | ^3B1u | 3 | 0.5877137 | 15.99250 | 128988.254 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2784406 | 7.57675 | 61110.649 | 94.70 | | ^1B2g | 2 | 0.6698460 | 18.22744 | 147014.196 | 96.89 | | ^1B2g | 3 | 0.8484500 | 23.08750 | 186213.253 | 95.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2373663 | 6.45907 | 52095.877 | 98.61 | | ^3B2g | 2 | 0.6315450 | 17.18521 | 138608.110 | 99.21 | | ^3B2g | 3 | 0.8184908 | 22.27227 | 179637.965 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2784406 | 7.57675 | 61110.649 | 94.70 | | ^1B3g | 2 | 0.6698460 | 18.22744 | 147014.196 | 96.89 | | ^1B3g | 3 | 0.8484500 | 23.08750 | 186213.253 | 95.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2373663 | 6.45907 | 52095.877 | 98.61 | | ^3B3g | 2 | 0.6315450 | 17.18521 | 138608.110 | 99.21 | | ^3B3g | 3 | 0.8184908 | 22.27227 | 179637.965 | 98.40 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2910088 | 7.91875 | 63869.058 | 97.96 | | ^1Au | 2 | 0.3150063 | 8.57176 | 69135.891 | 97.56 | | ^1Au | 3 | 0.9239252 | 25.14128 | 202778.149 | 94.53 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2518123 | 6.85216 | 55266.409 | 99.43 | | ^3Au | 2 | 0.2888867 | 7.86101 | 63403.300 | 99.25 | | ^3Au | 3 | 0.9159098 | 24.92317 | 201018.974 | 98.56 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7189919788 2 ^1Ag -108.5903910959 3 ^1Ag -108.5798937123 1 ^3Ag -108.7547985143 2 ^3Ag -108.6327714506 3 ^3Ag -108.5948129880 1 ^1B3u -108.8820793555 2 ^1B3u -108.6873154561 3 ^1B3u -108.6117631795 1 ^3B3u -108.9696622663 2 ^3B3u -108.7129252321 3 ^3B3u -108.6199950390 1 ^1B2u -108.8820793555 2 ^1B2u -108.6873154561 3 ^1B2u -108.6117631795 1 ^3B2u -108.9696622663 2 ^3B2u -108.7129252321 3 ^3B2u -108.6199950390 1 ^1B1g -108.5795158337 2 ^1B1g -108.5740034427 3 ^1B1g -108.1592366826 1 ^3B1g -108.5893226669 2 ^3B1g -108.5738772332 3 ^3B1g -108.1635207002 1 ^1B1u -109.0516270131 2 ^1B1u -108.8819759601 3 ^1B1u -108.7284422560 1 ^3B1u -109.1576949213 2 ^3B1u -109.1148208355 3 ^3B1u -108.7789196471 1 ^1B2g -109.0881927761 2 ^1B2g -108.6967874113 3 ^1B2g -108.5181833646 1 ^3B2g -109.1292671001 2 ^3B2g -108.7350883612 3 ^3B2g -108.5481425831 1 ^1B3g -109.0881927761 2 ^1B3g -108.6967874113 3 ^1B3g -108.5181833646 1 ^3B3g -109.1292671001 2 ^3B3g -108.7350883612 3 ^3B3g -108.5481425831 1 ^1Au -109.0756245389 2 ^1Au -109.0516270850 3 ^1Au -108.4427081473 1 ^3Au -109.1148210928 2 ^3Au -109.0777466917 3 ^3Au -108.4507235365 Total SCF energy: -108.8920717143 Total RSTAR energy: -109.3666333831 Total CCSD energy: -109.3300553135 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5359906 | 14.58505 | 117636.345 | 1.79 | | ^1Ag | 2 | 0.6548425 | 17.81917 | 143721.314 | 90.96 | | ^1Ag | 3 | 0.7037658 | 19.15044 | 154458.745 | 7.03 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6196798 | 16.86234 | 136003.992 | 98.38 | | ^3Ag | 2 | 0.7099852 | 19.31968 | 155823.728 | 85.91 | | ^3Ag | 3 | 0.7420482 | 20.19216 | 162860.754 | 92.96 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4618420 | 12.56736 | 101362.596 | 75.22 | | ^1B3u | 2 | 0.6564479 | 17.86286 | 144073.662 | 55.21 | | ^1B3u | 3 | 0.6616351 | 18.00401 | 145212.113 | 77.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3891704 | 10.58986 | 85413.021 | 97.22 | | ^3B3u | 2 | 0.5733197 | 15.60082 | 125829.127 | 6.11 | | ^3B3u | 3 | 0.6340855 | 17.25434 | 139165.684 | 95.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4618420 | 12.56736 | 101362.596 | 75.22 | | ^1B2u | 2 | 0.6564479 | 17.86286 | 144073.662 | 55.21 | | ^1B2u | 3 | 0.6616351 | 18.00401 | 145212.113 | 77.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3891704 | 10.58986 | 85413.021 | 97.22 | | ^3B2u | 2 | 0.5733197 | 15.60082 | 125829.127 | 6.11 | | ^3B2u | 3 | 0.6340855 | 17.25434 | 139165.684 | 95.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5991845 | 16.30464 | 131505.797 | 0.02 | | ^1B1g | 2 | 0.6732414 | 18.31983 | 147759.401 | 19.96 | | ^1B1g | 3 | 0.6818238 | 18.55337 | 149643.021 | 1.31 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5351211 | 14.56138 | 117445.496 | 0.66 | | ^3B1g | 2 | 0.5934373 | 16.14825 | 130244.442 | 3.13 | | ^3B1g | 3 | 0.6669502 | 18.14864 | 146378.637 | 2.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2868489 | 7.80556 | 62956.066 | 96.12 | | ^1B1u | 2 | 0.4821382 | 13.11965 | 105817.108 | 96.44 | | ^1B1u | 3 | 0.6492845 | 17.66793 | 142501.466 | 93.97 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1719243 | 4.67830 | 37733.032 | 99.42 | | ^3B1u | 2 | 0.2232844 | 6.07588 | 49005.272 | 99.35 | | ^3B1u | 3 | 0.5862487 | 15.95264 | 128666.726 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2731638 | 7.43316 | 59952.520 | 94.21 | | ^1B2g | 2 | 0.6446573 | 17.54202 | 141485.921 | 94.40 | | ^1B2g | 3 | 0.7723820 | 21.01758 | 169518.249 | 48.54 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2272558 | 6.18395 | 49876.893 | 98.71 | | ^3B2g | 2 | 0.6061077 | 16.49303 | 133025.270 | 98.78 | | ^3B2g | 3 | 0.7508809 | 20.43251 | 164799.310 | 45.39 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2731638 | 7.43316 | 59952.520 | 94.21 | | ^1B3g | 2 | 0.6446573 | 17.54202 | 141485.921 | 94.40 | | ^1B3g | 3 | 0.7723820 | 21.01758 | 169518.249 | 48.54 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2272558 | 6.18395 | 49876.893 | 98.71 | | ^3B3g | 2 | 0.6061077 | 16.49303 | 133025.270 | 98.78 | | ^3B3g | 3 | 0.7508809 | 20.43251 | 164799.310 | 45.39 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2673126 | 7.27395 | 58668.344 | 97.31 | | ^1Au | 2 | 0.2868489 | 7.80556 | 62956.064 | 96.12 | | ^1Au | 3 | 0.8909131 | 24.24298 | 195532.829 | 86.24 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2232843 | 6.07587 | 49005.236 | 99.35 | | ^3Au | 2 | 0.2587219 | 7.04018 | 56782.895 | 98.96 | | ^3Au | 3 | 0.7957430 | 21.65327 | 174645.406 | 3.35 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7940646810 2 ^1Ag -108.6752128195 3 ^1Ag -108.6262894828 1 ^3Ag -108.7103755256 2 ^3Ag -108.6200701631 3 ^3Ag -108.5880071133 1 ^1B3u -108.8682133378 2 ^1B3u -108.6736074002 3 ^1B3u -108.6684202376 1 ^3B3u -108.9408849513 2 ^3B3u -108.7567356204 3 ^3B3u -108.6959697951 1 ^1B2u -108.8682133378 2 ^1B2u -108.6736074002 3 ^1B2u -108.6684202376 1 ^3B2u -108.9408849513 2 ^3B2u -108.7567356204 3 ^3B2u -108.6959697951 1 ^1B1g -108.7308708081 2 ^1B1g -108.6568139416 3 ^1B1g -108.6482315363 1 ^3B1g -108.7949342548 2 ^3B1g -108.7366179674 3 ^3B1g -108.6631051635 1 ^1B1u -109.0432063680 2 ^1B1u -108.8479170879 3 ^1B1u -108.6807708555 1 ^3B1u -109.1581309661 2 ^3B1u -109.1067708646 3 ^3B1u -108.7438065704 1 ^1B2g -109.0568915305 2 ^1B2g -108.6853980181 3 ^1B2g -108.5576733347 1 ^3B2g -109.1027994670 2 ^3B2g -108.7239475790 3 ^3B2g -108.5791744000 1 ^1B3g -109.0568915305 2 ^1B3g -108.6853980181 3 ^1B3g -108.5576733347 1 ^3B3g -109.1027994670 2 ^3B3g -108.7239475790 3 ^3B3g -108.5791744000 1 ^1Au -109.0627426666 2 ^1Au -109.0432063754 3 ^1Au -108.4391421837 1 ^3Au -109.1067710255 2 ^3Au -109.0713334061 3 ^3Au -108.5343122852 Total SCF energy: -108.8920717143 Total RSTAR energy: -109.3300553135 Total CC3 energy: -109.3589589615 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4528089 | 12.32156 | 99380.067 | 1.06 | | ^1Ag | 2 | 0.5914649 | 16.09458 | 129811.531 | 6.40 | | ^1Ag | 3 | 0.6195703 | 16.85937 | 135979.964 | 2.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6118312 | 16.64877 | 134281.415 | 97.86 | | ^3Ag | 2 | 0.6239404 | 16.97828 | 136939.079 | 14.22 | | ^3Ag | 3 | 0.7213269 | 19.62830 | 158312.961 | 96.22 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4331530 | 11.78669 | 95066.087 | 52.41 | | ^1B3u | 2 | 0.5643253 | 15.35607 | 123855.075 | 36.76 | | ^1B3u | 3 | 0.6036169 | 16.42525 | 132478.598 | 9.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3835277 | 10.43632 | 84174.594 | 94.74 | | ^3B3u | 2 | 0.4718614 | 12.84000 | 103561.598 | 3.49 | | ^3B3u | 3 | 0.5225188 | 14.21846 | 114679.609 | 18.28 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4331530 | 11.78669 | 95066.087 | 52.41 | | ^1B2u | 2 | 0.5643253 | 15.35607 | 123855.075 | 36.76 | | ^1B2u | 3 | 0.6036169 | 16.42525 | 132478.598 | 9.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3835277 | 10.43632 | 84174.594 | 94.74 | | ^3B2u | 2 | 0.4718614 | 12.84000 | 103561.598 | 3.49 | | ^3B2u | 3 | 0.5225188 | 14.21846 | 114679.609 | 18.28 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5215901 | 14.19319 | 114475.803 | 0.02 | | ^1B1g | 2 | 0.5695662 | 15.49868 | 125005.320 | 0.37 | | ^1B1g | 3 | 0.5923084 | 16.11753 | 129996.658 | 0.70 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4551932 | 12.38644 | 99903.364 | 0.40 | | ^3B1g | 2 | 0.5063914 | 13.77961 | 111140.074 | 1.29 | | ^3B1g | 3 | 0.5531428 | 15.05178 | 121400.813 | 0.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2791799 | 7.59687 | 61272.915 | 95.89 | | ^1B1u | 2 | 0.4382085 | 11.92426 | 96175.657 | 96.32 | | ^1B1u | 3 | 0.6369050 | 17.33107 | 139784.479 | 92.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1742370 | 4.74123 | 38240.597 | 99.36 | | ^3B1u | 2 | 0.2217114 | 6.03307 | 48660.028 | 99.32 | | ^3B1u | 3 | 0.5784361 | 15.74005 | 126952.044 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2697893 | 7.34134 | 59211.916 | 92.82 | | ^1B2g | 2 | 0.6278522 | 17.08473 | 137797.630 | 90.44 | | ^1B2g | 3 | 0.6992550 | 19.02770 | 153468.730 | 32.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2248875 | 6.11950 | 49357.107 | 98.46 | | ^3B2g | 2 | 0.5935999 | 16.15268 | 130280.123 | 97.98 | | ^3B2g | 3 | 0.6539331 | 17.79443 | 143521.732 | 15.39 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2697893 | 7.34134 | 59211.916 | 92.82 | | ^1B3g | 2 | 0.6278522 | 17.08473 | 137797.630 | 90.44 | | ^1B3g | 3 | 0.6992550 | 19.02770 | 153468.730 | 32.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2248875 | 6.11950 | 49357.107 | 98.46 | | ^3B3g | 2 | 0.5935999 | 16.15268 | 130280.123 | 97.98 | | ^3B3g | 3 | 0.6539331 | 17.79443 | 143521.732 | 15.39 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2614380 | 7.11409 | 57379.014 | 97.34 | | ^1Au | 2 | 0.2791784 | 7.59683 | 61272.572 | 95.89 | | ^1Au | 3 | 0.8673731 | 23.60242 | 190366.382 | 72.65 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2217110 | 6.03306 | 48659.943 | 99.32 | | ^3Au | 2 | 0.2521164 | 6.86044 | 55333.163 | 98.83 | | ^3Au | 3 | 0.6872437 | 18.70085 | 150832.563 | 2.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9061500561 2 ^1Ag -108.7674941029 3 ^1Ag -108.7393886526 1 ^3Ag -108.7471278094 2 ^3Ag -108.7350186039 3 ^3Ag -108.6376320297 1 ^1B3u -108.9258059927 2 ^1B3u -108.7946337103 3 ^1B3u -108.7553420476 1 ^3B3u -108.9754312869 2 ^3B3u -108.8870975995 3 ^3B3u -108.8364402098 1 ^1B2u -108.9258059927 2 ^1B2u -108.7946337103 3 ^1B2u -108.7553420476 1 ^3B2u -108.9754312869 2 ^3B2u -108.8870975995 3 ^3B2u -108.8364402098 1 ^1B1g -108.8373688218 2 ^1B1g -108.7893928109 3 ^1B1g -108.7666506026 1 ^3B1g -108.9037657380 2 ^3B1g -108.8525675195 3 ^3B1g -108.8058161544 1 ^1B1u -109.0797790172 2 ^1B1u -108.9207504191 3 ^1B1u -108.7220540051 1 ^3B1u -109.1847219812 2 ^3B1u -109.1372475607 3 ^3B1u -108.7805228842 1 ^1B2g -109.0891696203 2 ^1B2g -108.7311067560 3 ^1B2g -108.6597039701 1 ^3B2g -109.1340714318 2 ^3B2g -108.7653590406 3 ^3B2g -108.7050258289 1 ^1B3g -109.0891696203 2 ^1B3g -108.7311067560 3 ^1B3g -108.6597039701 1 ^3B3g -109.1340714318 2 ^3B3g -108.7653590406 3 ^3B3g -108.7050258289 1 ^1Au -109.0975209369 2 ^1Au -109.0797805805 3 ^1Au -108.4915858953 1 ^3Au -109.1372479468 2 ^3Au -109.1068425182 3 ^3Au -108.6717152312 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11310.074 2923.916 Date and time (Linux) : Wed Oct 9 09:22:23 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 8 minutes 31 seconds Total wall time used in DALTON: 48 minutes 44 seconds Date and time (Linux) : Wed Oct 9 09:22:23 2019 Host name : nazare070.cluster