************************************************************************ *************** 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 08:36:22 2019 Host name : nazare078.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 2.900 ******************************************************************* *********** 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 1.45000000 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 1.4500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000 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: 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.488899 0.000000 1.000000 0.000000 IC 16.488899 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30649.65 MHz ( 1.022362 cm-1) @ Nuclear repulsion energy : 16.896551724138 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 0.35 seconds Total CPU time used in HERMIT: 0.37 seconds Total wall time used in HERMIT: 0.09 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 -15.671134 -1.199885 -0.536145 Huckel EHT eigenvalues for symmetry : 2 -0.584867 Huckel EHT eigenvalues for symmetry : 3 -0.584867 Huckel EHT eigenvalues for symmetry : 5 -15.672350 -0.862439 -0.335647 Huckel EHT eigenvalues for symmetry : 6 -0.432533 Huckel EHT eigenvalues for symmetry : 7 -0.432533 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:36:22 2019 Host name : nazare078.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 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 -108.539371274 1.68D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011745 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.669989287 2.78D-01 -1.31D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011625 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.674355772 6.72D-02 -4.37D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012285 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.674804151 1.37D-02 -4.48D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011699 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.674825049 2.93D-03 -2.09D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011777 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.674825970 4.65D-04 -9.21D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011740 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.674825991 5.16D-05 -2.16D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011742 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.674825992 7.93D-06 -3.25D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011742 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.674825992 6.07D-07 -7.33D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.674825991772 6.07D-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 -15.79114191 -1.21992594 -0.57254184 0.38649870 0.59450782 1.09725550 1.61968228 1.83601919 2.76804468 3.83687445 3.91288882 4.72376754 5.42881263 6.03831388 8.18827734 11.67035566 2 B3u -0.48037471 0.56867093 1.11878848 2.55838626 3.83377912 4.12340285 4.90864344 5.44565308 3 B2u -0.48037471 0.56867093 1.11878848 2.55838626 3.83377912 4.12340285 4.90864344 5.44565308 4 B1g 1.09725550 3.91288882 4.72376754 5 B1u -15.79043846 -0.89874031 0.24896851 0.51035832 0.79401412 1.36915074 1.86953431 1.93825540 3.84630639 4.48695798 4.87435120 4.91594889 5.90665912 8.72278891 8.84158736 11.75845257 6 B2g -0.00419736 0.65723088 1.77018567 2.80811956 4.22192718 4.83168219 5.45569801 5.81576311 7 B3g -0.00419736 0.65723088 1.77018567 2.80811956 4.22192718 4.83168219 5.45569801 5.81576311 8 Au 1.36915074 4.48695798 4.87435120 E(LUMO) : -0.00419736 au (symmetry 7) - E(HOMO) : -0.48037471 au (symmetry 2) ------------------------------------------ gap : 0.47617735 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.152 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.674825991772 @ Nuclear repulsion: 16.896551724138 @ Electronic energy: -125.571377715910 @ Final gradient norm: 0.000000607262 Date and time (Linux) : Wed Oct 9 08:36:22 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7048 -0.0056 0.0020 -0.0202 -0.0330 0.0000 0.1420 2 N :s -0.0098 0.6489 0.2048 0.2408 -0.1017 0.0000 0.6909 3 N :s 0.0025 0.0051 -0.0027 0.5734 -0.0681 0.0000 -0.5460 4 N :s 0.0005 -0.0757 0.1204 -2.3016 0.0817 -0.0000 1.1202 5 N :pz -0.0033 -0.1476 0.6617 0.0950 -0.0092 -0.0000 -0.0615 6 N :pz 0.0024 -0.0010 -0.0144 0.0780 1.1077 0.0000 0.7492 7 N :pz 0.0008 0.0281 -0.0329 -0.0970 -1.0633 0.0000 -0.5567 8 N :dxx 0.0007 -0.0011 0.0020 0.0628 0.0007 0.0075 -0.0706 9 N :dyy 0.0007 -0.0011 0.0020 0.0628 0.0007 -0.0075 -0.0706 10 N :dzz 0.0009 0.0049 -0.0062 0.0627 -0.0110 -0.0000 -0.0521 11 N :dxx 0.0014 -0.0021 -0.0014 0.4154 -0.0408 -0.3341 -0.6701 12 N :dyy 0.0014 -0.0021 -0.0014 0.4154 -0.0408 0.3341 -0.6701 13 N :dzz 0.0015 0.0116 -0.0212 0.4289 -0.0900 0.0000 -0.0151 14 N :fxxz -0.0000 0.0007 0.0001 -0.0033 -0.0714 0.0073 -0.0487 15 N :fyyz -0.0000 0.0007 0.0001 -0.0033 -0.0714 -0.0073 -0.0487 16 N :fzzz -0.0001 -0.0014 0.0020 -0.0055 -0.0741 -0.0000 -0.0375 Orbital 8 9 10 11 12 13 1 N :s 0.5563 0.0095 0.1835 0.0000 -0.0000 0.0237 2 N :s 2.7250 -0.0566 0.4466 0.0000 -0.0000 0.2039 3 N :s -0.7944 0.0269 -0.1991 -0.0000 0.0000 0.1183 4 N :s 0.5942 -0.0127 -0.2460 -0.0000 -0.0000 -0.2731 5 N :pz 0.2083 3.1859 0.1651 -0.0000 -0.0000 0.6527 6 N :pz -0.6696 -4.6732 0.7415 0.0000 0.0000 -3.3053 7 N :pz 0.1524 -0.2862 -0.1483 -0.0000 -0.0000 0.3837 8 N :dxx -0.1156 -0.0020 -0.1304 -0.0176 -0.4105 -0.2093 9 N :dyy -0.1156 -0.0020 -0.1304 0.0176 0.4105 -0.2093 10 N :dzz -0.1216 -0.0134 0.1815 -0.0000 0.0000 0.3773 11 N :dxx -0.6080 0.0687 0.0707 -0.0244 0.1924 0.2001 12 N :dyy -0.6080 0.0687 0.0707 0.0244 -0.1924 0.2001 13 N :dzz -0.8175 -0.0021 -0.1404 0.0000 0.0000 -0.2293 14 N :fxxz 0.0542 0.2751 0.0536 -0.3399 0.0252 0.3944 15 N :fyyz 0.0542 0.2751 0.0536 0.3399 -0.0252 0.3944 16 N :fzzz 0.0276 0.3418 -0.2727 -0.0000 -0.0000 0.4623 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6153 -0.1489 0.1940 -3.1009 0.3357 0.0000 0.1338 2 N :px -0.0217 -1.1112 0.0544 4.7491 -0.7819 0.0000 -0.4532 3 N :px 0.0434 0.8759 -0.0666 0.4151 0.0172 0.0000 -0.0078 4 N :dxz -0.0074 0.0002 0.0061 -0.0013 -0.1580 -0.0000 0.8217 5 N :dxz -0.0331 0.0660 0.5995 0.0944 0.1419 0.0000 -0.3815 6 N :fxxx 0.0011 0.0775 -0.0043 -0.3338 -0.0314 -0.1436 0.0289 7 N :fxyy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 0.4308 0.0289 8 N :fxzz 0.0048 0.0762 0.0004 -0.3166 0.4771 0.0000 0.1224 Orbital 8 1 N :px -0.8490 2 N :px 4.8310 3 N :px -0.2406 4 N :dxz 0.0448 5 N :dxz 0.0210 6 N :fxxx -0.6942 7 N :fxyy -0.6942 8 N :fxzz -0.6707 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6153 -0.1489 0.1940 -3.1009 0.3357 0.0000 0.1338 2 N :py -0.0217 -1.1112 0.0544 4.7491 -0.7819 -0.0000 -0.4532 3 N :py 0.0434 0.8759 -0.0666 0.4151 0.0172 0.0000 -0.0078 4 N :dyz -0.0074 0.0002 0.0061 -0.0013 -0.1580 -0.0000 0.8217 5 N :dyz -0.0331 0.0660 0.5995 0.0944 0.1419 0.0000 -0.3815 6 N :fxxy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 0.4308 0.0289 7 N :fyyy 0.0011 0.0775 -0.0043 -0.3338 -0.0314 -0.1436 0.0289 8 N :fyzz 0.0048 0.0762 0.0004 -0.3166 0.4771 0.0000 0.1224 Orbital 8 1 N :py -0.8490 2 N :py 4.8310 3 N :py -0.2406 4 N :dyz 0.0448 5 N :dyz 0.0210 6 N :fxxy -0.6942 7 N :fyyy -0.6942 8 N :fyzz -0.6707 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0149 0.0353 0.8210 2 N :dxy 0.6683 0.0488 -0.3847 3 N :fxyz -0.0145 0.6799 -0.0503 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7043 0.0008 0.0174 0.0234 -0.1736 0.0000 -0.4251 2 N :s -0.0117 0.7158 -0.3169 0.0057 -0.8360 0.0000 -1.9962 3 N :s 0.0033 0.0143 -0.0733 -0.4611 -0.7289 -0.0000 0.7228 4 N :s -0.0017 -0.0150 -0.6678 1.8112 7.3803 0.0000 0.5352 5 N :pz -0.0046 0.2019 0.6329 -0.5336 0.2463 -0.0000 -0.7782 6 N :pz 0.0064 -0.0166 -0.1169 -0.2315 0.4421 0.0000 0.2455 7 N :pz 0.0027 -0.0209 0.9055 0.7237 -3.2432 0.0000 -0.8738 8 N :dxx 0.0009 0.0021 -0.0148 -0.0523 -0.0560 -0.0052 0.1076 9 N :dyy 0.0009 0.0021 -0.0148 -0.0523 -0.0560 0.0052 0.1076 10 N :dzz 0.0010 -0.0007 0.0025 -0.0439 -0.0864 -0.0000 0.0694 11 N :dxx 0.0018 0.0048 -0.0405 -0.3053 -0.6240 0.3834 0.4269 12 N :dyy 0.0018 0.0048 -0.0405 -0.3053 -0.6240 -0.3834 0.4269 13 N :dzz 0.0006 0.0018 -0.0741 -0.4930 -0.4522 -0.0000 1.2688 14 N :fxxz -0.0004 0.0008 0.0083 0.0121 -0.0177 0.0059 -0.0222 15 N :fyyz -0.0004 0.0008 0.0083 0.0121 -0.0177 -0.0059 -0.0222 16 N :fzzz -0.0001 0.0007 0.0114 0.0268 -0.0351 -0.0000 -0.0631 Orbital 8 9 10 11 12 1 N :s 0.2160 0.0405 -0.0000 0.0000 0.0285 2 N :s 1.2770 0.2780 -0.0000 0.0000 0.1868 3 N :s -0.9455 -0.2002 -0.0000 -0.0000 -0.2096 4 N :s 5.8355 0.1746 0.0000 0.0000 2.4980 5 N :pz -0.3675 -2.5505 -0.0000 -0.0000 0.3273 6 N :pz 0.1815 4.1314 0.0000 -0.0000 0.2434 7 N :pz -2.2909 0.7703 -0.0000 -0.0000 -1.5045 8 N :dxx -0.1048 -0.0043 -0.1460 0.3928 0.1985 9 N :dyy -0.1048 -0.0043 0.1460 -0.3928 0.1985 10 N :dzz -0.1251 -0.0550 -0.0000 -0.0000 -0.5041 11 N :dxx -1.0905 -0.1293 0.0429 -0.2385 -0.3950 12 N :dyy -1.0905 -0.1293 -0.0429 0.2385 -0.3950 13 N :dzz -0.1516 -0.6812 -0.0000 0.0000 0.4962 14 N :fxxz -0.0140 -0.0425 0.3418 0.1447 -0.1004 15 N :fyyz -0.0140 -0.0425 -0.3418 -0.1447 -0.1004 16 N :fzzz -0.0262 -0.2951 -0.0000 0.0000 -0.2022 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7040 -0.1856 0.3147 -3.1924 -0.0000 -0.1902 -0.1177 2 N :px -0.0912 -1.0984 -0.4257 4.9500 -0.0000 0.1327 2.0857 3 N :px 0.2086 1.3708 0.4917 0.2250 -0.0000 -0.1102 -0.4988 4 N :dxz 0.0043 0.0113 0.0150 0.0049 -0.0000 -0.7556 -0.3786 5 N :dxz 0.0116 -0.0274 -1.0507 -0.1631 0.0000 0.4435 0.6096 6 N :fxxx 0.0069 0.0729 0.0315 -0.3166 -0.1451 -0.0391 -0.2420 7 N :fxyy 0.0069 0.0729 0.0315 -0.3166 0.4352 -0.0391 -0.2420 8 N :fxzz 0.0049 0.0770 0.0183 -0.3703 0.0000 0.2055 -0.7488 Orbital 8 1 N :px -1.4921 2 N :px 5.5932 3 N :px -0.1134 4 N :dxz 0.2103 5 N :dxz -0.5259 6 N :fxxx -0.7676 7 N :fxyy -0.7676 8 N :fxzz -0.3617 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7040 -0.1856 0.3147 -3.1924 -0.0000 -0.1902 -0.1177 2 N :py -0.0912 -1.0984 -0.4257 4.9500 -0.0000 0.1327 2.0857 3 N :py 0.2086 1.3708 0.4917 0.2250 -0.0000 -0.1102 -0.4988 4 N :dyz 0.0043 0.0113 0.0150 0.0049 -0.0000 -0.7556 -0.3786 5 N :dyz 0.0116 -0.0274 -1.0507 -0.1631 0.0000 0.4435 0.6096 6 N :fxxy 0.0069 0.0729 0.0315 -0.3166 0.4352 -0.0391 -0.2420 7 N :fyyy 0.0069 0.0729 0.0315 -0.3166 -0.1451 -0.0391 -0.2420 8 N :fyzz 0.0049 0.0770 0.0183 -0.3703 0.0000 0.2055 -0.7488 Orbital 8 1 N :py -1.4921 2 N :py 5.5932 3 N :py -0.1134 4 N :dyz 0.2103 5 N :dyz -0.5259 6 N :fxxy -0.7676 7 N :fyyy -0.7676 8 N :fyzz -0.3617 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0104 -0.2921 0.7856 2 N :dxy 0.7668 0.0858 -0.4770 3 N :fxyz 0.0118 0.6836 0.2894 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:36:22 2019 Host name : nazare078.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 : -109.2576108896677880 Iter. 1: Coupled cluster CC2 energy : -109.2553242965266946 Iter. 2: Coupled cluster CC2 energy : -109.2860501466434471 Iter. 3: Coupled cluster CC2 energy : -109.2955186465364079 Iter. 4: Coupled cluster CC2 energy : -109.2957123648716902 Iter. 5: Coupled cluster CC2 energy : -109.2957787780406989 Iter. 6: Coupled cluster CC2 energy : -109.2957869143538403 Iter. 7: Coupled cluster CC2 energy : -109.2957932955658862 Iter. 8: Coupled cluster CC2 energy : -109.2957944568654227 Iter. 9: Coupled cluster CC2 energy : -109.2957937533020782 Iter. 10: Coupled cluster CC2 energy : -109.2957939077280400 Iter. 11: Coupled cluster CC2 energy : -109.2957938172412611 Iter. 12: Coupled cluster CC2 energy : -109.2957938163537790 CC2 energy converged to within 0.10D-07 is -109.295793816354 Final 2-norm of the CC vector function: 1.07595532D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6748259918 Total MP2 energy: -109.2576108897 Total CC2 energy: -109.2957938164 +--------------------------------------------+ ! 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6293528706 17.1255627652 2 0.6509375561 17.7129119352 3 0.7362647992 20.0347843317 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.666440945767320 @@ 1 2 -108.644856260271823 @@ 1 3 -108.559529017138502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9651 % Double Excitation Contribution : 8.0349 % ||T1||/||T2|| : 3.3832 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 | | 0.938593 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | 0.072296 | | 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | 0.072295 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.069494 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.116034 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.116033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.191797 Printed all double excitations greater than 0.056692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1059 % Double Excitation Contribution : 13.8941 % ||T1||/||T2|| : 2.4894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.906894 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | 0.092745 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | -0.074845 | | 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | 0.104248 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.176438 | | 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | 0.104248 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.176438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.185586 Printed all double excitations greater than 0.074550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9512 % Double Excitation Contribution : 28.0488 % ||T1||/||T2|| : 1.6016 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 | | -0.273853 | | 2 2 | 1 1 | 40 | | -0.532929 | | 3 3 | 1 1 | 47 | | -0.532920 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.211025 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.358004 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.211015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.169648 Printed all double excitations greater than 0.105922 -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5909115674 16.0795216957 2 0.6172289972 16.7956553871 3 0.7270272538 19.7834179345 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.704882248915723 @@ 1 2 -108.678564819198058 @@ 1 3 -108.568766562544909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3483 % Double Excitation Contribution (+/-): 1.2371 % / 2.4146 % ||T1||/||T2|| : 5.1366 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 | | 0.663554 | | 5 5 | 1 2 | 68 | | 0.693875 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.050942 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.067967 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.050942 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.067967 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.039823 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.039823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196314 Printed all double excitations greater than 0.038219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9046 % Double Excitation Contribution (+/-): 1.1670 % / 1.9284 % ||T1||/||T2|| : 5.5952 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 | | -0.716132 | | 5 5 | 1 2 | 68 | | 0.615055 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.037249 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.039512 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.037249 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.039512 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.041164 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.041164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035188 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9425 % Double Excitation Contribution (+/-): 3.9472 % / 1.1103 % ||T1||/||T2|| : 4.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.659241 | | 3 3 | 1 1 | 47 | | -0.659241 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.177908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044978 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** 1 7.52005707D-01 1.24596544D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 7.52005707D-01-1.24596544D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.75200571 2 0.75200571 3 1.04454811 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00124597 2 -0.00124597 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4573724096 12.4457363660 2 0.6599371122 17.9578023143 3 0.7434630773 20.2306594422 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.838421406704185 @@ 2 2 -108.635856704161284 @@ 2 3 -108.552330739060395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3104 % Double Excitation Contribution : 18.6896 % ||T1||/||T2|| : 2.0858 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 | | 0.882444 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.108661 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.243479 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.199982 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.145696 | | 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.102301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.180345 Printed all double excitations greater than 0.086463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3481 % Double Excitation Contribution : 4.6519 % ||T1||/||T2|| : 4.5273 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 | | 0.974472 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.064214 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.045795 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | 0.079174 | | 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | 0.047054 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.085332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195293 Printed all double excitations greater than 0.043136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0856 % Double Excitation Contribution : 9.9144 % ||T1||/||T2|| : 3.0144 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 | | -0.913371 | | 6 5 | 1 2 | 46 | | 0.223519 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.113886 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.099676 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.107629 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.092880 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.093478 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.090453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.189827 Printed all double excitations greater than 0.062974 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3899558761 10.6112391688 2 0.6368257232 17.3289094275 3 0.7302085316 19.8699849057 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.905837940280577 @@ 2 2 -108.658968093199249 @@ 2 3 -108.565585284791297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9588 % Double Excitation Contribution (+/-): 1.0216 % / 3.0197 % ||T1||/||T2|| : 4.8729 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 | | 0.967959 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.055072 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.070950 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.069630 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.089712 | | 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.047947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5974 % Double Excitation Contribution (+/-): 0.4427 % / 0.9599 % ||T1||/||T2|| : 8.3842 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 | | 0.979661 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | 0.033991 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | -0.036966 | | 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | -0.033997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4711 % Double Excitation Contribution (+/-): 1.2757 % / 3.2532 % ||T1||/||T2|| : 4.5913 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 | | -0.945810 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.094823 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.068267 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.070790 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.053667 | | 2 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.045135 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.045360 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.047320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195419 Printed all double excitations greater than 0.042563 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4573723131 12.4457337385 2 0.6599367682 17.9577929541 3 0.7434619446 20.2306286188 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.838421503261642 @@ 3 2 -108.635857048140963 @@ 3 3 -108.552331871799296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3105 % Double Excitation Contribution : 18.6895 % ||T1||/||T2|| : 2.0858 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 | | 0.882444 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.145696 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.199982 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.243470 | | 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.108662 | | 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.102314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.180345 Printed all double excitations greater than 0.086463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3481 % Double Excitation Contribution : 4.6519 % ||T1||/||T2|| : 4.5273 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 | | 0.974472 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.045791 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.064209 | | 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | 0.047051 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | 0.079180 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.085339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195293 Printed all double excitations greater than 0.043137 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0858 % Double Excitation Contribution : 9.9142 % ||T1||/||T2|| : 3.0144 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 | | -0.913369 | | 7 5 | 1 2 | 46 | | 0.223532 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.099676 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.113881 | | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.092877 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.107625 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.090453 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.093479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.189827 Printed all double excitations greater than 0.062974 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3899567647 10.6112633504 2 0.6368253259 17.3288986175 3 0.7302066462 19.8699336015 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.905837051620509 @@ 3 2 -108.658968490459898 @@ 3 3 -108.565587170188422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9588 % Double Excitation Contribution (+/-): 1.0215 % / 3.0197 % ||T1||/||T2|| : 4.8729 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 | | 0.967958 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.089710 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.070950 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.055076 | | 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.047945 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.069629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5974 % Double Excitation Contribution (+/-): 0.4427 % / 0.9599 % ||T1||/||T2|| : 8.3842 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 | | 0.979661 | +-----------------------------------------------------------------------------+ | 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | -0.036971 | | 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | -0.034001 | | 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | -0.033995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4708 % Double Excitation Contribution (+/-): 1.2759 % / 3.2533 % ||T1||/||T2|| : 4.5912 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 | | 0.945808 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.070796 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.094813 | | 5 5 3 1 | 14 13 1 2 | 41 27 | (-) 7301 | 0.045135 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | 0.053666 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.047319 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.045360 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.068279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042564 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7399620604 20.1353919261 2 0.7479746471 20.3534255016 3 0.9517848839 25.8993841623 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.555831755963283 @@ 4 2 -108.547819169252335 @@ 4 3 -108.344008932408130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0739 % Double Excitation Contribution : 25.9261 % ||T1||/||T2|| : 1.6903 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 | | -0.602618 | | 3 2 | 1 1 | 10 | | -0.602627 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.241883 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.207689 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.241881 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.207686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.172132 Printed all double excitations greater than 0.101835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7648 % Double Excitation Contribution : 24.2352 % ||T1||/||T2|| : 1.7681 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 | | 0.609701 | | 3 2 | 1 1 | 10 | | -0.609714 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.217598 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.217597 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.217593 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.217593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.174086 Printed all double excitations greater than 0.098459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0166 % Double Excitation Contribution : 99.9834 % ||T1||/||T2|| : 0.0129 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 | | -0.009112 | | 3 2 | 5 1 | 14 | | 0.009112 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.499965 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.499959 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.499944 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.499963 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002577 Printed all double excitations greater than 0.199983 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7395326532 20.1237071628 2 0.7471832288 20.3318899143 3 0.9522100148 25.9109525614 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.556261163125910 @@ 4 2 -108.548610587548126 @@ 4 3 -108.343583801550821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4984 % Double Excitation Contribution (+/-): 0.5243 % / 5.9773 % ||T1||/||T2|| : 3.7922 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 | | 0.677688 | | 3 2 | 1 1 | 10 | | 0.677700 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.115436 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.096338 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.115433 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.096336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193389 Printed all double excitations greater than 0.050996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9637 % Double Excitation Contribution (+/-): 0.5393 % / 7.4970 % ||T1||/||T2|| : 3.3828 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 | | -0.671677 | | 3 2 | 1 1 | 10 | | 0.671749 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.139189 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.099691 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.139176 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.099681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.191795 Printed all double excitations greater than 0.056697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0653 % Double Excitation Contribution (+/-): 0.0002 % / 99.9345 % ||T1||/||T2|| : 0.0256 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 | | 0.011223 | | 2 3 | 2 1 | 18 | | 0.010949 | | 2 3 | 5 1 | 21 | | 0.008107 | | 3 2 | 1 1 | 10 | | 0.011229 | | 3 2 | 2 1 | 11 | | 0.010953 | | 3 2 | 5 1 | 14 | | 0.008107 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.444124 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.550038 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.444033 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.549897 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005112 Printed all double excitations greater than 0.199935 ******************************************************************************* -------------------------- 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. 43 Start vector guessed from diagonal ... selected element no. 51 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 0.2709820742 7.3737973351 2 0.3672044245 9.9921406781 3 0.5455260152 14.8445179956 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.024811742153446 @@ 5 2 -108.928589391874198 @@ 5 3 -108.750267801174772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0302 % Double Excitation Contribution : 2.9698 % ||T1||/||T2|| : 5.7160 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 | | 0.692354 | | 7 3 | 1 1 | 51 | | -0.692354 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.038009 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.038009 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.044448 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.044448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.034466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1777 % Double Excitation Contribution : 3.8223 % ||T1||/||T2|| : 5.0162 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 | | 0.587222 | | 6 2 | 1 1 | 43 | | -0.533930 | | 7 3 | 1 1 | 51 | | -0.533930 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.047162 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.060926 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.060926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196141 Printed all double excitations greater than 0.039101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5345 % Double Excitation Contribution : 6.4655 % ||T1||/||T2|| : 3.8035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.201485 | | 5 1 | 1 3 | 29 | | 0.824167 | | 6 2 | 1 1 | 43 | | 0.287113 | | 7 3 | 1 1 | 51 | | 0.287113 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.082345 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.065591 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.105685 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.105685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.193426 Printed all double excitations greater than 0.050855 ******************************************************************************* -------------------------- 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. 43 Start vector guessed from diagonal ... selected element no. 51 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 0.1538340772 4.1860381787 2 0.2001868257 5.4473606288 3 0.3954520612 10.7607979728 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.141959739173956 @@ 5 2 -109.095606990620468 @@ 5 3 -108.900341755193750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3381 % Double Excitation Contribution (+/-): 0.2306 % / 0.4313 % ||T1||/||T2|| : 12.2505 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 | | 0.693604 | | 7 3 | 1 1 | 51 | | 0.693604 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.016539 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.016539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3004 % Double Excitation Contribution (+/-): 0.1742 % / 0.5254 % ||T1||/||T2|| : 11.9142 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 | | -0.697367 | | 7 3 | 1 1 | 51 | | 0.697367 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.017024 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.017024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5061 % Double Excitation Contribution (+/-): 0.4937 % / 1.0001 % ||T1||/||T2|| : 8.1204 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 | | 0.951923 | | 5 1 | 2 3 | 30 | | -0.243031 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.044960 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.044960 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036705 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024445 ******************************************************************************* -------------------------- 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 0.2360098980 6.4221560117 2 0.4739959517 12.8980859551 3 0.7189963941 19.5648871252 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.059783918359713 @@ 6 2 -108.821797864674906 @@ 6 3 -108.576797422262786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8821 % Double Excitation Contribution : 6.1179 % ||T1||/||T2|| : 3.9173 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 | | 0.959326 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.078860 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.049725 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.127796 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.106323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.193786 Printed all double excitations greater than 0.049469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2772 % Double Excitation Contribution : 2.7228 % ||T1||/||T2|| : 5.9772 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 | | 0.956262 | | 5 2 | 2 1 | 26 | | -0.202384 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.033413 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.038090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2399 % Double Excitation Contribution : 17.7601 % ||T1||/||T2|| : 2.1519 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 | | -0.184530 | | 6 1 | 1 2 | 9 | | -0.842754 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.278222 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.191437 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.090395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.181372 Printed all double excitations greater than 0.084285 ******************************************************************************* -------------------------- 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 0.2003983794 5.4531172967 2 0.4275041516 11.6329797208 3 0.7016073599 19.0917074358 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.095395436961624 @@ 6 2 -108.868289664743031 @@ 6 3 -108.594186456415798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3192 % Double Excitation Contribution (+/-): 0.5259 % / 1.1548 % ||T1||/||T2|| : 7.6483 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 | | 0.979674 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.029584 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.040895 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052096 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.026004 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.040890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2549 % Double Excitation Contribution (+/-): 0.1763 % / 0.5688 % ||T1||/||T2|| : 11.5420 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 | | 0.954485 | | 5 2 | 2 1 | 26 | | -0.226356 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008196 | | 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008446 | | 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | -0.005022 | | 5 2 1 1 | 13 3 1 2 | 13 10 | (-) 769 | 0.004286 | | 5 2 1 1 | 14 3 1 2 | 14 10 | (-) 770 | 0.003714 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008446 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005048 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.014418 | | 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004071 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.005048 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.011920 | | 5 2 1 1 | 3 6 2 3 | 17 20 | (-) 1613 | -0.004074 | | 5 2 1 1 | 11 7 3 3 | 39 21 | (-) 1719 | 0.003844 | | 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.005981 | | 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | 0.006136 | | 6 2 2 1 | 1 7 1 3 | 43 21 | (-) 1723 | 0.003585 | | 7 2 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | -0.005096 | | 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.006219 | | 1 2 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.003842 | | 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003753 | | 1 2 5 1 | 10 4 2 3 | 81 18 | (-) 1509 | -0.007022 | | 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.007775 | | 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | -0.006458 | | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004808 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.016849 | | 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.003966 | | 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | -0.004856 | | 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.004715 | | 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | 0.004444 | | 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | -0.003995 | | 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | -0.007302 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.010041 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.004840 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.004654 | | 5 1 1 2 | 13 12 3 1 | 41 33 | (-) 2729 | -0.004158 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | 0.004465 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | 0.004660 | | 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.004904 | | 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006453 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.008622 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | 0.003587 | | 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | -0.004180 | | 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | -0.009884 | | 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | 0.010644 | | 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.009260 | | 1 1 5 2 | 12 6 1 1 | 70 27 | (-) 2254 | -0.004233 | | 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | -0.004883 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | 0.003492 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | 0.004009 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | -0.004775 | | 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | -0.003455 | | 1 1 5 2 | 12 11 1 1 | 70 32 | (+) 2674 | -0.003814 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | -0.009399 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | -0.011275 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | 0.010422 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | 0.011746 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.009332 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.009158 | | 1 1 5 2 | 3 11 2 1 | 74 32 | (+) 2678 | -0.004034 | | 1 1 5 2 | 3 11 2 1 | 74 32 | (-) 2678 | -0.005703 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.011359 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.003951 | | 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | -0.004776 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | -0.005041 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (+) 6505 | 0.004006 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.009427 | | 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | -0.005642 | | 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | 0.006723 | | 6 1 1 1 | 6 12 3 3 | 22 38 | (-) 6509 | -0.003735 | | 6 1 1 1 | 3 13 1 3 | 3 39 | (-) 6545 | 0.004819 | | 6 1 1 1 | 4 13 1 3 | 4 39 | (-) 6546 | 0.004480 | | 5 1 2 1 | 4 13 1 1 | 28 13 | (-) 5140 | -0.003665 | | 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.004781 | | 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004283 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.004579 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (-) 6411 | -0.004626 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.005043 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003777 | | 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | -0.003956 | | 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.004132 | | 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.005093 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.005413 | | 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.003851 | | 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.007129 | | 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.009215 | | 5 1 2 1 | 6 13 1 3 | 30 39 | (-) 6572 | 0.003491 | | 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | -0.004364 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011290 | | 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | 0.007645 | | 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | -0.007072 | | 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.005591 | | 2 1 5 1 | 4 10 2 3 | 52 36 | (+) 6429 | 0.003578 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (+) 6586 | -0.004299 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.008061 | | 2 1 5 1 | 6 13 1 3 | 47 39 | (+) 6589 | -0.003548 | | 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.006018 | | 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.007497 | | 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.004046 | | 6 2 1 2 | 6 5 2 1 | 14 44 | (-) 6831 | 0.003507 | | 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.008700 | | 5 2 2 2 | 7 5 1 1 | 31 44 | (-) 6848 | 0.003458 | | 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | 0.005811 | | 2 2 5 2 | 4 5 2 1 | 52 44 | (-) 6869 | 0.004596 | | 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.005811 | | 6 5 1 5 | 6 7 3 2 | 22 74 | (-) 8489 | 0.003870 | | 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.004130 | | 7 4 1 1 | 6 2 3 2 | 22 5 | (-) 9149 | -0.003787 | | 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.004239 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.005043 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003777 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.005226 | | 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.006362 | | 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.007899 | | 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.005211 | | 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | -0.007602 | | 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | -0.004910 | | 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.003935 | | 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.006938 | | 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | -0.004116 | | 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005583 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.010803 | | 4 3 5 1 | 3 3 1 3 | 28 17 | (-) 11026 | 0.003820 | | 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | -0.004841 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.005436 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.003994 | | 6 1 3 3 | 7 6 1 1 | 24 30 | (+) 11425 | -0.003814 | | 6 1 3 3 | 7 6 1 1 | 24 30 | (-) 11425 | 0.003467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.003453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6109 % Double Excitation Contribution (+/-): 0.5840 % / 2.8051 % ||T1||/||T2|| : 5.3391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.943576 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.046859 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.049916 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.098888 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.049189 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.045563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.196582 Printed all double excitations greater than 0.036819 ******************************************************************************* -------------------------- 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 0.2360098980 6.4221560117 2 0.4739959517 12.8980859551 3 0.7189963941 19.5648871252 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.059783918359727 @@ 7 2 -108.821797864674892 @@ 7 3 -108.576797422262786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8821 % Double Excitation Contribution : 6.1179 % ||T1||/||T2|| : 3.9173 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 | | 0.959326 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.078860 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.049725 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.106323 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.127796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.193786 Printed all double excitations greater than 0.049469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2772 % Double Excitation Contribution : 2.7228 % ||T1||/||T2|| : 5.9772 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 | | 0.956262 | | 5 3 | 2 1 | 29 | | -0.202384 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.033413 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.038090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2399 % Double Excitation Contribution : 17.7601 % ||T1||/||T2|| : 2.1519 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 | | -0.184530 | | 7 1 | 1 2 | 9 | | -0.842754 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.191437 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.278222 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.090395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9309 Printed all single excitations greater than 0.181372 Printed all double excitations greater than 0.084285 ******************************************************************************* -------------------------- 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 0.2003983794 5.4531172967 2 0.4275041516 11.6329797208 3 0.7016073599 19.0917074358 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.095395436961610 @@ 7 2 -108.868289664743031 @@ 7 3 -108.594186456415798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3192 % Double Excitation Contribution (+/-): 0.5259 % / 1.1548 % ||T1||/||T2|| : 7.6483 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 | | 0.979674 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.029584 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.040890 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052096 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.040895 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.026004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198312 Printed all double excitations greater than 0.025929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2549 % Double Excitation Contribution (+/-): 0.1763 % / 0.5688 % ||T1||/||T2|| : 11.5420 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 | | 0.954485 | | 5 3 | 2 1 | 29 | | -0.226356 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.008196 | | 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008446 | | 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008446 | | 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | -0.005022 | | 5 3 1 1 | 2 3 2 2 | 16 10 | (-) 772 | 0.004286 | | 5 3 1 1 | 3 3 2 2 | 17 10 | (-) 773 | 0.003714 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005048 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.014418 | | 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.004071 | | 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | 0.007775 | | 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | -0.006458 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.005048 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.011920 | | 5 3 1 1 | 6 6 2 3 | 20 20 | (-) 1616 | -0.004074 | | 5 3 1 1 | 14 7 3 3 | 42 21 | (-) 1722 | 0.003844 | | 6 3 2 1 | 4 7 1 3 | 46 21 | (-) 1726 | 0.003585 | | 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.005981 | | 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | 0.006136 | | 7 3 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | -0.005096 | | 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.006219 | | 1 3 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.003842 | | 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003753 | | 1 3 5 1 | 13 4 2 3 | 84 18 | (-) 1512 | -0.007022 | | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.004808 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.005436 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.010041 | | 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.004654 | | 5 1 1 3 | 12 4 3 1 | 40 28 | (-) 2308 | -0.004158 | | 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | 0.004660 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.016849 | | 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.003966 | | 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | -0.004856 | | 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.004715 | | 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | -0.003995 | | 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | -0.007302 | | 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | 0.004444 | | 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.004904 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | 0.004009 | | 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | -0.003455 | | 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | -0.011275 | | 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | 0.011746 | | 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.009158 | | 1 1 5 3 | 2 3 2 1 | 73 27 | (-) 2257 | -0.005703 | | 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006453 | | 1 1 5 3 | 10 8 1 1 | 68 32 | (+) 2672 | 0.003814 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | 0.003587 | | 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | -0.004180 | | 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | -0.009884 | | 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | 0.010644 | | 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.009260 | | 1 1 5 3 | 6 8 2 1 | 77 32 | (-) 2681 | -0.004233 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.008622 | | 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | -0.004883 | | 5 4 2 1 | 5 2 1 2 | 29 5 | (-) 4701 | -0.003787 | | 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.004239 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.005043 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003777 | | 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.005226 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.011359 | | 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004283 | | 5 1 3 1 | 8 13 1 1 | 35 13 | (-) 6742 | -0.003665 | | 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.004781 | | 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | -0.004364 | | 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.005811 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011290 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.004579 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (-) 8249 | -0.004626 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.005043 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003777 | | 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | -0.003956 | | 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | 0.007645 | | 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | -0.007072 | | 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.005591 | | 7 2 1 2 | 4 2 3 1 | 20 41 | (+) 8267 | 0.003578 | | 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.005093 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.005413 | | 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.003851 | | 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.007129 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (+) 8424 | -0.004299 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.008061 | | 7 2 1 2 | 7 5 2 1 | 15 44 | (+) 8427 | -0.003548 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.006362 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.007497 | | 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | -0.005811 | | 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | -0.004776 | | 8 2 2 2 | 2 4 1 1 | 26 43 | (-) 8383 | 0.004819 | | 8 2 2 2 | 3 4 1 1 | 27 43 | (-) 8384 | 0.004480 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.003951 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | -0.005041 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (+) 8343 | 0.004006 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.009427 | | 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.006018 | | 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.004132 | | 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | -0.005642 | | 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | 0.006723 | | 3 2 5 2 | 4 3 1 1 | 45 42 | (-) 8347 | -0.003735 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.007899 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.009215 | | 3 2 5 2 | 5 4 2 1 | 53 43 | (-) 8410 | 0.003491 | | 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.008700 | | 7 3 1 3 | 4 3 3 1 | 20 49 | (-) 8707 | 0.004596 | | 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.004046 | | 5 3 3 3 | 10 2 1 1 | 37 48 | (-) 8669 | 0.003507 | | 3 3 5 3 | 6 2 1 1 | 47 48 | (-) 8679 | 0.003458 | | 7 5 1 5 | 6 7 3 2 | 22 74 | (-) 10084 | 0.003870 | | 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.004130 | | 7 2 2 1 | 7 3 1 3 | 16 17 | (-) 11014 | 0.003467 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.003994 | | 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.006938 | | 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | 0.004116 | | 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.003935 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.010803 | | 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.004840 | | 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005583 | | 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | -0.003492 | | 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | 0.004775 | | 6 1 3 2 | 1 10 1 1 | 18 31 | (-) 11450 | 0.003820 | | 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | -0.004841 | | 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | -0.004465 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (+) 11427 | -0.003814 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.005211 | | 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | 0.009399 | | 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | -0.010422 | | 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.009332 | | 4 1 5 2 | 2 9 2 1 | 30 30 | (+) 11431 | 0.004034 | | 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | -0.004910 | | 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | -0.007602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.003453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6109 % Double Excitation Contribution (+/-): 0.5840 % / 2.8051 % ||T1||/||T2|| : 5.3391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.943576 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.046859 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.049189 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.098888 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.049916 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.045563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.196582 Printed all double excitations greater than 0.036819 ******************************************************************************* -------------------------- 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. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2421001975 6.5878814910 2 0.2709821992 7.3738007355 3 0.8801699832 23.9506435838 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.053693618871534 @@ 8 2 -109.024811617189599 @@ 8 3 -108.415623833122183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5479 % Double Excitation Contribution : 2.4521 % ||T1||/||T2|| : 6.3073 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 | | -0.693132 | | 7 2 | 1 1 | 10 | | 0.693136 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.035218 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.032080 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.032079 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.035220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0303 % Double Excitation Contribution : 2.9697 % ||T1||/||T2|| : 5.7161 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 | | 0.692356 | | 7 2 | 1 1 | 10 | | 0.692352 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.036966 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.036963 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.044446 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.044445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.034466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8705 % Double Excitation Contribution : 8.1295 % ||T1||/||T2|| : 3.3617 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 | | 0.672549 | | 7 2 | 2 1 | 11 | | 0.672604 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.089302 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.104608 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.104610 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.089297 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.060754 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.060759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.191698 Printed all double excitations greater than 0.057024 ******************************************************************************* -------------------------- 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. 19 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2001858563 5.4473342496 2 0.2388481835 6.4993896880 3 0.8752408528 23.8165151218 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.095607960037938 @@ 8 2 -109.056945632894113 @@ 8 3 -108.420552963555096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3004 % Double Excitation Contribution (+/-): 0.1742 % / 0.5254 % ||T1||/||T2|| : 11.9140 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 | | 0.697365 | | 7 2 | 1 1 | 10 | | 0.697369 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.017832 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.017832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0817 % Double Excitation Contribution (+/-): 0.2091 % / 0.7092 % ||T1||/||T2|| : 10.3875 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 | | 0.698449 | | 7 2 | 1 1 | 10 | | -0.698439 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.020608 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.020605 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.022055 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.022055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8556 % Double Excitation Contribution (+/-): 0.4308 % / 1.7136 % ||T1||/||T2|| : 6.7552 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 | | 0.691732 | | 7 2 | 2 1 | 11 | | 0.691744 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.039274 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.046945 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.046946 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.039273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029288 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 : -109.2957938163537790 Iter. 1: Coupled cluster CCSD energy : -109.0730716694803988 Iter. 2: Coupled cluster CCSD energy : -109.1588578117468558 Iter. 3: Coupled cluster CCSD energy : -109.1644303402979119 Iter. 4: Coupled cluster CCSD energy : -109.1709699269145801 Iter. 5: Coupled cluster CCSD energy : -109.1730007626698722 Iter. 6: Coupled cluster CCSD energy : -109.1735194292914031 Iter. 7: Coupled cluster CCSD energy : -109.1736777101202875 Iter. 8: Coupled cluster CCSD energy : -109.1737271828714597 Iter. 9: Coupled cluster CCSD energy : -109.1737262541220446 Iter. 10: Coupled cluster CCSD energy : -109.1737269517416564 Iter. 11: Coupled cluster CCSD energy : -109.1737258203935284 Iter. 12: Coupled cluster CCSD energy : -109.1737263592053608 Iter. 13: Coupled cluster CCSD energy : -109.1737260180115641 Iter. 14: Coupled cluster CCSD energy : -109.1737260662656723 Iter. 15: Coupled cluster CCSD energy : -109.1737260639371527 CCSD energy converged to within 0.10D-07 is -109.173726063937 Final 2-norm of the CC vector function: 9.85546239D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6748259918 Total RSTAR energy: -109.2957938164 Total CCSD energy: -109.1737260639 +--------------------------------------------+ ! 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 0.3163446715 8.6081763993 2 0.3777140158 10.2781212056 3 0.4546872835 12.3726703681 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.857381392423449 @@ 1 2 -108.796012048131828 @@ 1 3 -108.719038780387365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9853 % Double Excitation Contribution : 99.0147 % ||T1||/||T2|| : 0.0998 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 | | -0.060570 | | 2 2 | 2 1 | 41 | | 0.023253 | | 3 3 | 1 1 | 47 | | -0.060571 | | 3 3 | 2 1 | 48 | | 0.023252 | | 5 5 | 1 2 | 68 | | 0.030152 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.391510 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.391509 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.757755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.019853 Printed all double excitations greater than 0.199012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0257 % Double Excitation Contribution : 99.9743 % ||T1||/||T2|| : 0.0160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011346 | | 3 3 | 5 1 | 51 | | 0.011346 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282739 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.565469 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282731 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282733 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.565468 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.003209 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7089 % Double Excitation Contribution : 93.2911 % ||T1||/||T2|| : 0.2682 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 | | -0.171226 | | 2 2 | 2 1 | 41 | | 0.060505 | | 3 3 | 1 1 | 47 | | 0.171225 | | 3 3 | 2 1 | 48 | | -0.060504 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.535125 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.535117 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.330172 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.330168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.051803 Printed all double excitations greater than 0.193175 -------------------------- 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 0.5071455096 13.8001313116 2 0.5659838801 15.4012048173 3 0.6030807711 16.4106625726 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.666580554354397 @@ 1 2 -108.607742183863621 @@ 1 3 -108.570645292815612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1918 % Double Excitation Contribution (+/-): 73.8460 % / 15.9621 % ||T1||/||T2|| : 0.3369 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 | | 0.151782 | | 3 3 | 1 1 | 47 | | 0.151782 | | 5 5 | 1 2 | 68 | | 0.211177 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.200176 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.249479 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.200176 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.249479 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.797070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.063849 Printed all double excitations greater than 0.189534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.8158 % Double Excitation Contribution (+/-): 1.0143 % / 44.1699 % ||T1||/||T2|| : 1.1014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.710462 | | 5 5 | 2 2 | 69 | | -0.175250 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.438403 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.438403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.148075 Printed all double excitations greater than 0.134438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3366 % Double Excitation Contribution (+/-): 0.4452 % / 5.2182 % ||T1||/||T2|| : 4.0813 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 | | 0.836399 | | 5 5 | 1 2 | 68 | | 0.421343 | | 5 5 | 2 2 | 69 | | -0.196329 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.054326 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.054326 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.119883 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.119883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.194254 Printed all double excitations greater than 0.047596 ******************************************************************************* -------------------------- 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 0.3912107178 10.6453851485 2 0.4995018937 13.5921379437 3 0.5253993787 14.2968443568 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.782515346160835 @@ 2 2 -108.674224170215055 @@ 2 3 -108.648326685260798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.6555 % Double Excitation Contribution : 64.3445 % ||T1||/||T2|| : 0.7444 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 | | 0.583016 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.604036 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.183586 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.436334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.119424 Printed all double excitations greater than 0.160430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7941 % Double Excitation Contribution : 66.2059 % ||T1||/||T2|| : 0.7144 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 | | 0.572707 | +-----------------------------------------------------------------------------+ | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.579290 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.474166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.116265 Printed all double excitations greater than 0.162734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7207 % Double Excitation Contribution : 66.2793 % ||T1||/||T2|| : 0.7133 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 | | 0.569207 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.452038 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.164618 | | 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.172607 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.540248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.116139 Printed all double excitations greater than 0.162824 ******************************************************************************* -------------------------- 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 0.3711117816 10.0984652752 2 0.3836418888 10.4394268339 3 0.4478190347 12.1857758109 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.802614282293177 @@ 2 2 -108.790084175182670 @@ 2 3 -108.725907029193479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6091 % Double Excitation Contribution (+/-): 0.1343 % / 10.2566 % ||T1||/||T2|| : 2.9366 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 | | 0.934545 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.161523 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.228130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.189324 Printed all double excitations greater than 0.064470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1313 % Double Excitation Contribution (+/-): 10.0519 % / 83.8168 % ||T1||/||T2|| : 0.2556 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 | | 0.131751 | | 6 5 | 1 2 | 46 | | 0.193524 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.623145 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.306679 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.624207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.049523 Printed all double excitations greater than 0.193772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3924 % Double Excitation Contribution (+/-): 31.9511 % / 35.6565 % ||T1||/||T2|| : 0.6922 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 | | 0.559076 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.553094 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.451154 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.343370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.113829 Printed all double excitations greater than 0.164448 ******************************************************************************* -------------------------- 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 0.3912103380 10.6453748139 2 0.4610112365 12.5447538820 3 0.4995018418 13.5921365306 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.782515725947462 @@ 3 2 -108.712714827420939 @@ 3 3 -108.674224222144147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.6550 % Double Excitation Contribution : 64.3450 % ||T1||/||T2|| : 0.7444 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 | | 0.583012 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.183586 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.604033 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.436346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.119424 Printed all double excitations greater than 0.160431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0558 % Double Excitation Contribution : 99.9442 % ||T1||/||T2|| : 0.0236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.013525 | | 1 3 | 8 1 | 32 | | -0.006394 | | 3 1 | 5 3 | 19 | | 0.009900 | | 4 2 | 1 1 | 22 | | 0.013523 | | 4 2 | 2 1 | 23 | | 0.006394 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.485750 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.485756 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.485759 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.485752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.004724 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7940 % Double Excitation Contribution : 66.2060 % ||T1||/||T2|| : 0.7144 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 | | 0.572706 | +-----------------------------------------------------------------------------+ | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.474242 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.579215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.116265 Printed all double excitations greater than 0.162734 ******************************************************************************* -------------------------- 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 0.3711117819 10.0984652812 2 0.3836418878 10.4394268081 3 0.4478190337 12.1857757835 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.802614282071630 @@ 3 2 -108.790084176131430 @@ 3 3 -108.725907030200347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6091 % Double Excitation Contribution (+/-): 0.1343 % / 10.2566 % ||T1||/||T2|| : 2.9366 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 | | 0.934545 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.161518 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.228135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.189324 Printed all double excitations greater than 0.064470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1313 % Double Excitation Contribution (+/-): 10.0519 % / 83.8168 % ||T1||/||T2|| : 0.2556 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 | | -0.131751 | | 7 5 | 1 2 | 46 | | -0.193524 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.623101 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.306679 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.624251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.049523 Printed all double excitations greater than 0.193772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3924 % Double Excitation Contribution (+/-): 31.9511 % / 35.6565 % ||T1||/||T2|| : 0.6922 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 | | 0.559076 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.451196 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.553094 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.343328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.113829 Printed all double excitations greater than 0.164448 ******************************************************************************* -------------------------- 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 0.3777140270 10.2781215089 2 0.4546893600 12.3727268699 3 0.4567272405 12.4281804194 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.796012036984550 @@ 4 2 -108.719036703983406 @@ 4 3 -108.716998823474498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0195 % Double Excitation Contribution : 99.9805 % ||T1||/||T2|| : 0.0140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.009874 | | 3 2 | 5 1 | 14 | | 0.009874 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.492143 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.492143 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.492143 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.492143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.002793 Printed all double excitations greater than 0.199980 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6863 % Double Excitation Contribution : 96.3137 % ||T1||/||T2|| : 0.1956 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 | | 0.126926 | | 2 3 | 2 1 | 18 | | -0.044841 | | 3 2 | 1 1 | 10 | | 0.126926 | | 3 2 | 2 1 | 11 | | -0.044841 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.641584 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.641584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.038399 Printed all double excitations greater than 0.196279 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8528 % Double Excitation Contribution : 99.1472 % ||T1||/||T2|| : 0.0927 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 | | 0.060413 | | 2 3 | 2 1 | 18 | | -0.021931 | | 3 2 | 1 1 | 10 | | 0.060413 | | 3 2 | 2 1 | 11 | | -0.021931 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.660972 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.660972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.018469 Printed all double excitations greater than 0.199145 ******************************************************************************* -------------------------- 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 0.3146694516 8.5625913464 2 0.3744051142 10.1880814129 3 0.4757833073 12.9467223754 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.859056612344574 @@ 4 2 -108.799320949727544 @@ 4 3 -108.697942756645332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2300 % Double Excitation Contribution (+/-): 0.0693 % / 99.7007 % ||T1||/||T2|| : 0.0480 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 | | 0.030857 | | 2 3 | 5 1 | 21 | | 0.009668 | | 3 2 | 1 1 | 10 | | 0.030857 | | 3 2 | 5 1 | 14 | | 0.009668 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.491503 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.485584 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.491503 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.485584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.009591 Printed all double excitations greater than 0.199770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8548 % Double Excitation Contribution (+/-): 0.1611 % / 98.9840 % ||T1||/||T2|| : 0.0929 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 | | -0.062355 | | 3 2 | 1 1 | 10 | | 0.062355 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.497355 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.477433 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.497355 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.477433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.018492 Printed all double excitations greater than 0.199143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2990 % Double Excitation Contribution (+/-): 7.3024 % / 82.3986 % ||T1||/||T2|| : 0.3388 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 | | 0.211221 | | 2 3 | 2 1 | 18 | | -0.077978 | | 3 2 | 1 1 | 10 | | -0.211221 | | 3 2 | 2 1 | 11 | | 0.077978 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.290359 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.396934 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.415449 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.396934 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.415449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.064184 Printed all double excitations greater than 0.189421 ******************************************************************************* -------------------------- 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 0.2015504641 5.4844671173 2 0.3314808659 9.0200531994 3 0.5880756675 16.0023529322 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.972175599803009 @@ 5 2 -108.842245198066934 @@ 5 3 -108.585650396461418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3569 % Double Excitation Contribution : 4.6431 % ||T1||/||T2|| : 4.5318 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 | | 0.685316 | | 7 3 | 1 1 | 51 | | -0.685316 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.072798 | | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.047868 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.072798 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.047868 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.058833 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.058833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6209 % Double Excitation Contribution : 4.3791 % ||T1||/||T2|| : 4.6729 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 | | 0.625756 | | 5 1 | 2 3 | 30 | | -0.214598 | | 6 2 | 1 1 | 43 | | -0.502541 | | 7 3 | 1 1 | 51 | | -0.502541 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.049743 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.044628 | | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.043362 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.044628 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.043362 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.048437 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.048437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2960 % Double Excitation Contribution : 6.7040 % ||T1||/||T2|| : 3.7305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.211486 | | 5 1 | 1 3 | 29 | | 0.728134 | | 5 1 | 2 3 | 30 | | 0.276277 | | 6 2 | 1 1 | 43 | | 0.335120 | | 7 3 | 1 1 | 51 | | 0.335120 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.069217 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.057057 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.078879 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.078879 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.052059 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.068242 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.052059 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.068242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.193180 Printed all double excitations greater than 0.051784 ******************************************************************************* -------------------------- 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 0.0607394892 1.6528055770 2 0.1262587836 3.4356762711 3 0.3559197301 9.6850685241 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.112986574750877 @@ 5 2 -109.047467280313853 @@ 5 3 -108.817806333822347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4224 % Double Excitation Contribution (+/-): 0.1653 % / 0.4123 % ||T1||/||T2|| : 13.1202 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 | | 0.693446 | | 7 3 | 1 1 | 51 | | 0.693446 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005678 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.006295 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005929 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006593 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004432 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006295 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005929 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006593 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004432 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005678 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005438 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003045 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004269 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004660 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003576 | | 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003195 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.007496 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003317 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004499 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004612 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003045 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003576 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003317 | | 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003195 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004499 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004612 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003614 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009548 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005438 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008906 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003903 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003109 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008767 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003684 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.007496 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004269 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004660 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004357 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004357 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003673 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011605 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.004790 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003391 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004077 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011605 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004077 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004780 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004805 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003934 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003112 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003614 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003174 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007607 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003478 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003548 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004780 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005019 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006800 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005053 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004276 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003205 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004199 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013210 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003619 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012049 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003256 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003205 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007965 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004199 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004296 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003659 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012049 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011605 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004077 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003673 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011605 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004790 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003391 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004077 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004805 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003934 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003112 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003614 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003174 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007607 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004780 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003478 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003548 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004780 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003205 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012049 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005019 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006800 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005053 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004276 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003205 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.007965 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012049 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003256 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004199 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004199 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013210 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003619 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004296 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003659 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009548 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008767 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003684 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008906 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003903 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003614 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.003040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3199 % Double Excitation Contribution (+/-): 0.0893 % / 0.5908 % ||T1||/||T2|| : 12.0847 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 | | -0.697189 | | 7 3 | 1 1 | 51 | | 0.697189 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.019643 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.019643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.016493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8363 % Double Excitation Contribution (+/-): 0.1922 % / 0.9715 % ||T1||/||T2|| : 9.2158 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 | | 0.941821 | | 5 1 | 2 3 | 30 | | -0.276047 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.034230 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.034230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021575 ******************************************************************************* -------------------------- 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 0.2015732545 5.4850872735 2 0.4068614963 11.0712644968 3 0.6188335087 16.8393163659 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.972152809479226 @@ 6 2 -108.766864567610583 @@ 6 3 -108.554892555286159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5362 % Double Excitation Contribution : 5.4638 % ||T1||/||T2|| : 4.1596 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 | | 0.963782 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063349 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.122789 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.071598 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.049138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194459 Printed all double excitations greater than 0.046750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9342 % Double Excitation Contribution : 4.0658 % ||T1||/||T2|| : 4.8575 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 | | 0.942346 | | 5 2 | 2 1 | 26 | | -0.226585 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.041508 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.061906 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.040410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.4867 % Double Excitation Contribution : 46.5133 % ||T1||/||T2|| : 1.0723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.698565 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.498760 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.180973 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.335652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.146269 Printed all double excitations greater than 0.136401 ******************************************************************************* -------------------------- 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 0.1576284101 4.2892872310 2 0.3581105023 9.7446824687 3 0.6254853662 17.0203226176 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.016097653788535 @@ 6 2 -108.815615561601916 @@ 6 3 -108.548240697727820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7877 % Double Excitation Contribution (+/-): 0.1801 % / 1.0323 % ||T1||/||T2|| : 9.0270 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 | | 0.982131 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029355 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.042697 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0791 % Double Excitation Contribution (+/-): 0.1201 % / 0.8008 % ||T1||/||T2|| : 10.3725 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 | | 0.948242 | | 5 2 | 2 1 | 26 | | -0.249735 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.019240 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.024288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1141 % Double Excitation Contribution (+/-): 1.0036 % / 18.8823 % ||T1||/||T2|| : 2.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.870755 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.169178 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.124069 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.330356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.179013 Printed all double excitations greater than 0.089187 ******************************************************************************* -------------------------- 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 0.2015732545 5.4850872735 2 0.4068614963 11.0712644968 3 0.6188335087 16.8393163659 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.972152809479212 @@ 7 2 -108.766864567610583 @@ 7 3 -108.554892555286145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5362 % Double Excitation Contribution : 5.4638 % ||T1||/||T2|| : 4.1596 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 | | 0.963782 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063349 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.071598 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.122789 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.049138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194459 Printed all double excitations greater than 0.046750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9342 % Double Excitation Contribution : 4.0658 % ||T1||/||T2|| : 4.8575 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 | | 0.942346 | | 5 3 | 2 1 | 29 | | -0.226585 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.041508 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.061906 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.040410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.4867 % Double Excitation Contribution : 46.5133 % ||T1||/||T2|| : 1.0723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.698565 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.180973 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.498760 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.335652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.146269 Printed all double excitations greater than 0.136401 ******************************************************************************* -------------------------- 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 0.1576284101 4.2892872310 2 0.3581105023 9.7446824687 3 0.6254853662 17.0203226176 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.016097653788535 @@ 7 2 -108.815615561601916 @@ 7 3 -108.548240697727820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7877 % Double Excitation Contribution (+/-): 0.1801 % / 1.0323 % ||T1||/||T2|| : 9.0270 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 | | 0.982131 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.042697 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029355 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.026885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0791 % Double Excitation Contribution (+/-): 0.1201 % / 0.8008 % ||T1||/||T2|| : 10.3725 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 | | 0.948242 | | 5 3 | 2 1 | 29 | | -0.249735 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.019240 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.024288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1141 % Double Excitation Contribution (+/-): 1.0036 % / 18.8823 % ||T1||/||T2|| : 2.0072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.870755 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.124069 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.169178 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.330356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.179013 Printed all double excitations greater than 0.089187 ******************************************************************************* -------------------------- 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 0.1788950297 4.8679813854 2 0.2015505447 5.4844693094 3 0.8243523515 22.4317685605 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.994831034275734 @@ 8 2 -108.972175519244786 @@ 8 3 -108.349373712459141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8280 % Double Excitation Contribution : 3.1720 % ||T1||/||T2|| : 5.5250 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 | | -0.689971 | | 7 2 | 1 1 | 10 | | 0.689971 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.037641 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.037640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3569 % Double Excitation Contribution : 4.6431 % ||T1||/||T2|| : 4.5318 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 | | 0.685317 | | 7 2 | 1 1 | 10 | | 0.685317 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.058832 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.058832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4280 % Double Excitation Contribution : 19.5720 % ||T1||/||T2|| : 2.0271 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 | | 0.627758 | | 7 2 | 2 1 | 11 | | 0.627782 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.115515 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.129648 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.129651 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.115511 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.149408 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.118411 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.149404 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.118408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.179363 Printed all double excitations greater than 0.088481 ******************************************************************************* -------------------------- 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 0.1262585235 3.4356691925 2 0.1648794495 4.4865980492 3 0.7367615474 20.0483015376 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.047467540446519 @@ 8 2 -109.008846614416953 @@ 8 3 -108.436964516531802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3199 % Double Excitation Contribution (+/-): 0.0893 % / 0.5908 % ||T1||/||T2|| : 12.0846 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 | | 0.697188 | | 7 2 | 1 1 | 10 | | 0.697188 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005742 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005742 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.007123 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004392 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.007123 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004392 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007041 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.009878 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007068 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006696 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005925 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006696 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005925 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.016106 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008752 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004051 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004198 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.016106 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008752 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004051 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.009878 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007068 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007041 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004198 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.004086 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.004086 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011815 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004140 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003649 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.004868 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003442 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004141 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003519 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003907 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007273 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004168 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003749 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003474 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.004025 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006711 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005525 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013690 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003677 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.004112 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004146 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003556 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004184 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003312 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005210 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003312 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003330 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004010 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004210 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004141 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003639 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011969 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003649 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.004868 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003442 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011815 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004140 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004168 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004141 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003519 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003907 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007273 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003749 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003474 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003330 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.004025 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006711 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.004112 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004146 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003556 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003312 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005525 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004010 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004184 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.005210 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003312 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011969 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004210 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013690 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003677 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004141 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003639 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005452 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006260 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.010595 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006358 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004822 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004184 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005071 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005385 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004165 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006915 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003628 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008760 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006515 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.004265 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.010595 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006358 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005452 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006260 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004822 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006515 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004165 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003628 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008760 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005385 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006915 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004184 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005071 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.004265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199319 Printed all double excitations greater than 0.003299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9034 % Double Excitation Contribution (+/-): 0.1054 % / 0.9912 % ||T1||/||T2|| : 9.4969 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 | | 0.697206 | | 7 2 | 1 1 | 10 | | -0.697206 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.021263 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.021263 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.029264 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.029264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3919 % Double Excitation Contribution (+/-): 0.6601 % / 95.9480 % ||T1||/||T2|| : 0.1874 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 | | 0.063118 | | 6 3 | 2 1 | 19 | | -0.047942 | | 7 2 | 2 1 | 11 | | -0.047945 | | 8 1 | 1 3 | 7 | | -0.154740 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.672453 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.672450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.036834 Printed all double excitations greater than 0.196579 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 : -109.1737260639371527 Iter. 1: Coupled cluster CC3 energy : -109.2361454406059948 Iter. 2: Coupled cluster CC3 energy : -109.2184726611345695 Iter. 3: Coupled cluster CC3 energy : -109.2205651377397118 Iter. 4: Coupled cluster CC3 energy : -109.2214966783066359 Iter. 5: Coupled cluster CC3 energy : -109.2219214925562056 Iter. 6: Coupled cluster CC3 energy : -109.2221666020167135 Iter. 7: Coupled cluster CC3 energy : -109.2222476152784623 Iter. 8: Coupled cluster CC3 energy : -109.2222561980638602 Iter. 9: Coupled cluster CC3 energy : -109.2222587139528827 Iter. 10: Coupled cluster CC3 energy : -109.2222580174560989 Iter. 11: Coupled cluster CC3 energy : -109.2222588692111742 Iter. 12: Coupled cluster CC3 energy : -109.2222589601029341 Iter. 13: Coupled cluster CC3 energy : -109.2222591957819589 Iter. 14: Coupled cluster CC3 energy : -109.2222592850014138 Iter. 15: Coupled cluster CC3 energy : -109.2222593153691292 Iter. 16: Coupled cluster CC3 energy : -109.2222593211867263 CC3 energy converged to within 0.10D-07 is -109.222259321187 Final 2-norm of the CC vector function: 2.70246361D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6748259918 Total RSTAR energy: -109.1737260639 Total CC3 energy: -109.2222593212 +--------------------------------------------+ ! 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= 0.454687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2402741764 6.5381929293 2 0.3117196836 8.4823240767 3 0.3714064659 10.1064840419 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.981985144801683 @@ 1 2 -108.910539637570807 @@ 1 3 -108.850852855278035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6888 % Double Excitation Contribution : 99.3112 % ||T1||/||T2|| : 0.0833 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 | | -0.016874 | | 2 2 | 1 1 | 40 | | -0.051306 | | 2 2 | 2 1 | 41 | | 0.020219 | | 3 3 | 1 1 | 47 | | -0.051305 | | 3 3 | 2 1 | 48 | | 0.020219 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.389137 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.389137 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.754959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.016599 Printed all double excitations greater than 0.199310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0245 % Double Excitation Contribution : 99.9755 % ||T1||/||T2|| : 0.0156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011064 | | 3 3 | 5 1 | 51 | | 0.011064 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282487 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.564989 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282487 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282493 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.564998 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.003129 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3687 % Double Excitation Contribution : 99.6313 % ||T1||/||T2|| : 0.0608 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 | | 0.036925 | | 2 2 | 2 1 | 41 | | -0.016641 | | 3 3 | 1 1 | 47 | | -0.036932 | | 3 3 | 2 1 | 48 | | 0.016644 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.283186 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283236 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.586210 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.586122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.012145 Printed all double excitations greater than 0.199631 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= 0.371406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243030 6.613186 2 0.314196 8.549700 3 0.374828 10.199593 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= 0.374828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242906 6.609812 2 0.314097 8.547015 3 0.374695 10.195957 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= 0.374695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242910 6.609926 2 0.314101 8.547120 3 0.374700 10.196098 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.847559600496197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7009 % Double Excitation Contribution : 99.2991 % ||T1||/||T2|| : 0.0840 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 | | -0.051773 | | 2 2 | 2 1 | 41 | | 0.020360 | | 3 3 | 1 1 | 47 | | -0.051773 | | 3 3 | 2 1 | 48 | | 0.020360 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.389276 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.389276 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.754778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.016744 Printed all double excitations greater than 0.199298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0245 % Double Excitation Contribution : 99.9755 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011077 | | 3 3 | 5 1 | 51 | | 0.011077 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282484 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.564964 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282484 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282483 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.564962 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.003133 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3745 % Double Excitation Contribution : 99.6255 % ||T1||/||T2|| : 0.0613 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 | | 0.037407 | | 2 2 | 2 1 | 41 | | -0.016592 | | 3 3 | 1 1 | 47 | | -0.037405 | | 3 3 | 2 1 | 48 | | 0.016591 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.279862 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.279845 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.590214 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.590243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.012239 Printed all double excitations greater than 0.199625 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= 0.314101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244823 6.661976 2 0.315818 8.593855 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= 0.315818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244771 6.660568 2 0.315771 8.592559 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.906488585614781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7093 % Double Excitation Contribution : 99.2907 % ||T1||/||T2|| : 0.0845 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 | | -0.052090 | | 2 2 | 2 1 | 41 | | 0.020462 | | 3 3 | 1 1 | 47 | | -0.052090 | | 3 3 | 2 1 | 48 | | 0.020462 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.389403 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.389403 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.754628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.016844 Printed all double excitations greater than 0.199289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0246 % Double Excitation Contribution : 99.9754 % ||T1||/||T2|| : 0.0157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011084 | | 3 3 | 5 1 | 51 | | 0.011084 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282476 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.564949 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282476 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282475 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.564948 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.003135 Printed all double excitations greater than 0.199975 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246907 6.718682 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246845 6.717007 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.975413838253516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7187 % Double Excitation Contribution : 99.2813 % ||T1||/||T2|| : 0.0851 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 | | -0.052441 | | 2 2 | 2 1 | 41 | | 0.020575 | | 3 3 | 1 1 | 47 | | -0.052441 | | 3 3 | 2 1 | 48 | | 0.020575 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.389533 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.389533 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.754474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.016955 Printed all double excitations greater than 0.199280 -------------------------- 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= 0.603081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4080856035 11.1045741481 2 0.4734663948 12.8836759794 3 0.5833878119 15.8747898927 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.814173717661404 @@ 1 2 -108.748792926388617 @@ 1 3 -108.638871509298426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7058 % Double Excitation Contribution (+/-): 78.3997 % / 18.8945 % ||T1||/||T2|| : 0.1668 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 | | 0.040567 | | 3 3 | 1 1 | 47 | | 0.040567 | | 5 5 | 1 2 | 68 | | 0.140011 | | 5 5 | 2 2 | 69 | | -0.037753 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.221681 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.272246 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.221681 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.272246 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.810457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.032898 Printed all double excitations greater than 0.197276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.6317 % Double Excitation Contribution (+/-): 1.0588 % / 85.3095 % ||T1||/||T2|| : 0.3973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.349933 | | 5 5 | 2 2 | 69 | | -0.078083 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.617040 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.617040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.073842 Printed all double excitations greater than 0.185869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6314 % Double Excitation Contribution (+/-): 1.3480 % / 6.0207 % ||T1||/||T2|| : 3.5456 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 | | 0.785743 | | 5 5 | 1 2 | 68 | | 0.479830 | | 5 5 | 2 2 | 69 | | -0.218179 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.132764 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.132764 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.085037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192490 Printed all double excitations greater than 0.054290 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= 0.583388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409086 11.131802 2 0.474290 12.906082 3 0.583682 15.882806 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= 0.583682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409072 11.131418 2 0.474279 12.905777 3 0.583681 15.882766 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 -108.638578409660909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7382 % Double Excitation Contribution (+/-): 78.3771 % / 18.8847 % ||T1||/||T2|| : 0.1678 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 | | 0.041659 | | 3 3 | 1 1 | 47 | | 0.041659 | | 5 5 | 1 2 | 68 | | 0.140389 | | 5 5 | 2 2 | 69 | | -0.037842 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.221613 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.272180 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.221613 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.272180 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.810365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.033095 Printed all double excitations greater than 0.197243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7210 % Double Excitation Contribution (+/-): 1.0539 % / 85.2251 % ||T1||/||T2|| : 0.3988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.351136 | | 5 5 | 2 2 | 69 | | -0.078424 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.616662 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.616662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.074084 Printed all double excitations greater than 0.185773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7272 % Double Excitation Contribution (+/-): 1.3185 % / 5.9543 % ||T1||/||T2|| : 3.5707 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 | | 0.785471 | | 5 5 | 1 2 | 68 | | 0.481260 | | 5 5 | 2 2 | 69 | | -0.218332 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.131570 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.131570 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.084260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.192590 Printed all double excitations greater than 0.053936 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= 0.474279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414313 11.274017 2 0.478615 13.023782 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= 0.478615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414114 11.268615 2 0.478454 13.019406 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= 0.478454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414121 11.268805 2 0.478460 13.019555 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.743799447243930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9139 % Double Excitation Contribution (+/-): 78.2580 % / 18.8281 % ||T1||/||T2|| : 0.1732 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 | | 0.047185 | | 3 3 | 1 1 | 47 | | 0.047185 | | 5 5 | 1 2 | 68 | | 0.142412 | | 5 5 | 2 2 | 69 | | -0.038261 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.221274 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.271818 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.221274 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.271818 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.809876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.034140 Printed all double excitations greater than 0.197065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2440 % Double Excitation Contribution (+/-): 1.0297 % / 84.7263 % ||T1||/||T2|| : 0.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.358069 | | 5 5 | 2 2 | 69 | | -0.080267 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.614526 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.614527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.075482 Printed all double excitations greater than 0.185209 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416989 11.346836 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416864 11.343439 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416869 11.343578 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.805390478000319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0166 % Double Excitation Contribution (+/-): 78.1834 % / 18.8001 % ||T1||/||T2|| : 0.1764 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 | | 0.050156 | | 3 3 | 1 1 | 47 | | 0.050156 | | 5 5 | 1 2 | 68 | | 0.143585 | | 5 5 | 2 2 | 69 | | -0.038506 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.221069 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.271607 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.221069 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.271607 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.809563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.034737 Printed all double excitations greater than 0.196960 ******************************************************************************* -------------------------- 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= 0.525399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3067722649 8.3476979648 2 0.3661261921 9.9628004829 3 0.4119577474 11.2099405426 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.915487056300748 @@ 2 2 -108.856133129073584 @@ 2 3 -108.810301573794789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1057 % Double Excitation Contribution : 87.8943 % ||T1||/||T2|| : 0.3711 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 | | 0.334953 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.684235 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.212092 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.557936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.069586 Printed all double excitations greater than 0.187504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0413 % Double Excitation Contribution : 99.9587 % ||T1||/||T2|| : 0.0203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.011044 | | 1 2 | 8 1 | 29 | | 0.005595 | | 2 1 | 5 3 | 19 | | 0.009681 | | 4 3 | 1 1 | 35 | | 0.011045 | | 4 3 | 2 1 | 36 | | 0.005595 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.490320 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.490314 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.490317 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.490315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.004065 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1382 % Double Excitation Contribution : 96.8618 % ||T1||/||T2|| : 0.1800 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 | | 0.039320 | | 6 5 | 1 2 | 46 | | 0.166202 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.398654 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.821687 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.265894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.035430 Printed all double excitations greater than 0.196837 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= 0.411958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311907 8.487419 2 0.371275 10.102919 3 0.417068 11.349005 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= 0.417068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311693 8.481603 2 0.371054 10.096898 3 0.416849 11.343048 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= 0.416849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311703 8.481870 2 0.371064 10.097157 3 0.416859 11.343300 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.805400710002488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7478 % Double Excitation Contribution : 87.2522 % ||T1||/||T2|| : 0.3822 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 | | 0.343957 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.682547 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.210974 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.554936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.071408 Printed all double excitations greater than 0.186818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0419 % Double Excitation Contribution : 99.9581 % ||T1||/||T2|| : 0.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.011152 | | 1 2 | 8 1 | 29 | | 0.005632 | | 2 1 | 5 3 | 19 | | 0.009695 | | 4 3 | 1 1 | 35 | | 0.011152 | | 4 3 | 2 1 | 36 | | 0.005632 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.490124 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.490124 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.490124 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.490124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.004094 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4992 % Double Excitation Contribution : 96.5008 % ||T1||/||T2|| : 0.1904 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 | | 0.039662 | | 6 5 | 1 2 | 46 | | 0.176217 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.391608 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.820687 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.271290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.037412 Printed all double excitations greater than 0.196470 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= 0.371064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313622 8.534092 2 0.373011 10.150134 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= 0.373011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313544 8.531977 2 0.372929 10.147914 Converged root to diff. 0.000082 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.849330323349164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9934 % Double Excitation Contribution : 87.0066 % ||T1||/||T2|| : 0.3864 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 | | 0.347341 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.681875 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.210563 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.553794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.072093 Printed all double excitations greater than 0.186555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0422 % Double Excitation Contribution : 99.9578 % ||T1||/||T2|| : 0.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.011200 | | 1 2 | 8 1 | 29 | | 0.005645 | | 2 1 | 5 3 | 19 | | 0.009701 | | 4 3 | 1 1 | 35 | | 0.011200 | | 4 3 | 2 1 | 36 | | 0.005645 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.490052 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.490052 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.490052 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.490052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.004106 Printed all double excitations greater than 0.199958 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315932 8.596957 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315840 8.594441 Converged root to diff. 0.000092 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.906419416632161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3070 % Double Excitation Contribution : 86.6930 % ||T1||/||T2|| : 0.3918 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 | | 0.351615 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.681090 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.210054 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.552247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.072958 Printed all double excitations greater than 0.186218 ******************************************************************************* -------------------------- 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= 0.447819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858862815 7.7793614461 2 0.3164161175 8.6101205446 3 0.3838956445 10.4463318785 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.936373039692384 @@ 2 2 -108.905843203645190 @@ 2 3 -108.838363676705313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2329 % Double Excitation Contribution (+/-): 8.7541 % / 88.0129 % ||T1||/||T2|| : 0.1828 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 | | 0.105519 | | 2 1 | 2 3 | 16 | | -0.046458 | | 6 5 | 1 2 | 46 | | -0.132672 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.610574 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.285171 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.667408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.035961 Printed all double excitations greater than 0.196741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.6755 % Double Excitation Contribution (+/-): 21.9629 % / 40.3616 % ||T1||/||T2|| : 0.7775 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 | | 0.605871 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.190954 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.458851 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.504205 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.296380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.122761 Printed all double excitations greater than 0.157892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5076 % Double Excitation Contribution (+/-): 4.8662 % / 44.6262 % ||T1||/||T2|| : 1.0102 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 | | 0.697320 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.339329 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.212364 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.151336 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.526296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.142137 Printed all double excitations greater than 0.140702 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= 0.383896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288806 7.858802 2 0.319457 8.692875 3 0.343758 9.354134 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= 0.343758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290555 7.906411 2 0.321259 8.741899 3 0.345508 9.401757 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= 0.345508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290480 7.904362 2 0.321209 8.740538 3 0.345433 9.399716 Converged root to diff. 0.000075 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.876826102649119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1679 % Double Excitation Contribution (+/-): 8.6981 % / 88.1340 % ||T1||/||T2|| : 0.1809 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 | | 0.107095 | | 2 1 | 2 3 | 16 | | -0.046555 | | 6 5 | 1 2 | 46 | | -0.128731 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.610565 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.284261 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.035597 Printed all double excitations greater than 0.196807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.4772 % Double Excitation Contribution (+/-): 20.8069 % / 38.7160 % ||T1||/||T2|| : 0.8246 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 | | 0.627972 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.193698 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.446474 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.494065 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.284488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.127243 Printed all double excitations greater than 0.154302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2377 % Double Excitation Contribution (+/-): 0.1524 % / 99.6099 % ||T1||/||T2|| : 0.0488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 24 | | 0.029329 | | 1 2 | 8 1 | 29 | | 0.010195 | | 2 1 | 5 3 | 19 | | -0.018791 | | 4 3 | 1 1 | 35 | | 0.029329 | | 4 3 | 2 1 | 36 | | 0.010195 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.490485 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.490485 | | 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.490489 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.490487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.009752 Printed all double excitations greater than 0.199762 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= 0.321209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291513 7.932465 2 0.322236 8.768486 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= 0.322236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291469 7.931286 2 0.322208 8.767713 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.900051790706030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1531 % Double Excitation Contribution (+/-): 8.6910 % / 88.1559 % ||T1||/||T2|| : 0.1804 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 | | 0.107432 | | 2 1 | 2 3 | 16 | | -0.046579 | | 6 5 | 1 2 | 46 | | -0.127836 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.610615 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.284147 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.035514 Printed all double excitations greater than 0.196822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.0733 % Double Excitation Contribution (+/-): 20.5623 % / 38.3644 % ||T1||/||T2|| : 0.8349 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 | | 0.632574 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.194305 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.443812 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.491830 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.281938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.128177 Printed all double excitations greater than 0.153527 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292747 7.966041 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292694 7.964611 Converged root to diff. 0.000053 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.929565231158250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1350 % Double Excitation Contribution (+/-): 8.6883 % / 88.1766 % ||T1||/||T2|| : 0.1799 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 | | 0.107845 | | 2 1 | 2 3 | 16 | | -0.046606 | | 6 5 | 1 2 | 46 | | -0.126728 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.610697 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.284109 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.035412 Printed all double excitations greater than 0.196840 ******************************************************************************* -------------------------- 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= 0.499502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3079951407 8.3809741086 2 0.3673481199 9.9960508300 3 0.4131708980 11.2429520510 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.914264180479165 @@ 3 2 -108.854911201263420 @@ 3 3 -108.809088423144530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2610 % Double Excitation Contribution : 87.7390 % ||T1||/||T2|| : 0.3738 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 | | 0.337153 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.211797 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.683827 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.557229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.070031 Printed all double excitations greater than 0.187338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0415 % Double Excitation Contribution : 99.9585 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.011075 | | 1 3 | 8 1 | 32 | | -0.005603 | | 3 1 | 5 3 | 19 | | 0.009686 | | 4 2 | 1 1 | 22 | | 0.011075 | | 4 2 | 2 1 | 23 | | 0.005603 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.490271 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.490271 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.490271 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.490271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.004073 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2229 % Double Excitation Contribution : 96.7771 % ||T1||/||T2|| : 0.1825 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 | | 0.039431 | | 7 5 | 1 2 | 46 | | 0.168588 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.396941 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.267201 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.821470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.035905 Printed all double excitations greater than 0.196751 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= 0.413171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311855 8.486004 2 0.371223 10.101492 3 0.417016 11.347588 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= 0.417016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311694 8.481623 2 0.371056 10.096959 3 0.416850 11.343079 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= 0.416850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311701 8.481824 2 0.371064 10.097156 3 0.416857 11.343269 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.805401831615583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7441 % Double Excitation Contribution : 87.2559 % ||T1||/||T2|| : 0.3822 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 | | 0.343904 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.210972 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.682571 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.554951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.071398 Printed all double excitations greater than 0.186822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0419 % Double Excitation Contribution : 99.9581 % ||T1||/||T2|| : 0.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.011153 | | 1 3 | 8 1 | 32 | | -0.005632 | | 3 1 | 5 3 | 19 | | 0.009696 | | 4 2 | 1 1 | 22 | | 0.011153 | | 4 2 | 2 1 | 23 | | 0.005632 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.490125 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.490125 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.490125 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.490125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.004094 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4938 % Double Excitation Contribution : 96.5062 % ||T1||/||T2|| : 0.1903 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 | | 0.039660 | | 7 5 | 1 2 | 46 | | 0.176070 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.391649 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.271265 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.820711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.037383 Printed all double excitations greater than 0.196475 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= 0.371064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313622 8.534090 2 0.373011 10.150134 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= 0.373011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313544 8.531976 2 0.372929 10.147914 Converged root to diff. 0.000082 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.849330321384713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9933 % Double Excitation Contribution : 87.0067 % ||T1||/||T2|| : 0.3864 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 | | 0.347340 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.210562 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.681875 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.553795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.072093 Printed all double excitations greater than 0.186555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0422 % Double Excitation Contribution : 99.9578 % ||T1||/||T2|| : 0.0205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 27 | | -0.011200 | | 1 3 | 8 1 | 32 | | -0.005645 | | 3 1 | 5 3 | 19 | | 0.009701 | | 4 2 | 1 1 | 22 | | 0.011200 | | 4 2 | 2 1 | 23 | | 0.005645 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.490052 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.490052 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.490052 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.490052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.004106 Printed all double excitations greater than 0.199958 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315932 8.596957 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315840 8.594441 Converged root to diff. 0.000092 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.906419415782921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3070 % Double Excitation Contribution : 86.6930 % ||T1||/||T2|| : 0.3918 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 | | 0.351615 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.210054 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.681090 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.552247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.072958 Printed all double excitations greater than 0.186218 ******************************************************************************* -------------------------- 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= 0.447819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858862749 7.7793612669 2 0.3164161163 8.6101205118 3 0.3838959159 10.4463392644 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.936373046279257 @@ 3 2 -108.905843204850626 @@ 3 3 -108.838363405278983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2329 % Double Excitation Contribution (+/-): 8.7541 % / 88.0130 % ||T1||/||T2|| : 0.1828 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 | | -0.105519 | | 3 1 | 2 3 | 16 | | 0.046458 | | 7 5 | 1 2 | 46 | | 0.132672 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.610560 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.285171 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.667423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.035961 Printed all double excitations greater than 0.196741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.6755 % Double Excitation Contribution (+/-): 21.9629 % / 40.3616 % ||T1||/||T2|| : 0.7775 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 | | 0.605871 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.504228 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.190931 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.458851 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.296357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.122761 Printed all double excitations greater than 0.157892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5074 % Double Excitation Contribution (+/-): 4.8662 % / 44.6264 % ||T1||/||T2|| : 1.0102 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 | | 0.697316 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.151088 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.339081 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.212363 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.526546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.142137 Printed all double excitations greater than 0.140702 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= 0.383896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288806 7.858798 2 0.319457 8.692877 3 0.386210 10.509295 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= 0.386210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288703 7.856020 2 0.319351 8.689994 3 0.386133 10.507219 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.836126117420534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1909 % Double Excitation Contribution (+/-): 8.7232 % / 88.0859 % ||T1||/||T2|| : 0.1816 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 | | -0.106497 | | 3 1 | 2 3 | 16 | | 0.046518 | | 7 5 | 1 2 | 46 | | 0.130180 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.610594 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.284673 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.667894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.035726 Printed all double excitations greater than 0.196783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3408 % Double Excitation Contribution (+/-): 21.2778 % / 39.3814 % ||T1||/||T2|| : 0.8053 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 | | 0.619100 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.498227 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.192775 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.451556 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.289191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.125445 Printed all double excitations greater than 0.155768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.5972 % Double Excitation Contribution (+/-): 5.5172 % / 35.8856 % ||T1||/||T2|| : 1.1897 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 | | 0.752345 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.145811 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.308335 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.226951 | | 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.462643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.153098 Printed all double excitations greater than 0.128690 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= 0.319351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291590 7.934566 2 0.322316 8.770672 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= 0.322316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291466 7.931186 2 0.322192 8.767289 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= 0.322192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291471 7.931329 2 0.322195 8.767383 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.900063916924850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1509 % Double Excitation Contribution (+/-): 8.6970 % / 88.1521 % ||T1||/||T2|| : 0.1804 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 | | -0.107415 | | 3 1 | 2 3 | 16 | | 0.046572 | | 7 5 | 1 2 | 46 | | 0.127768 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.610653 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.284249 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.035502 Printed all double excitations greater than 0.196824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.0559 % Double Excitation Contribution (+/-): 20.5671 % / 38.3771 % ||T1||/||T2|| : 0.8346 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 | | 0.632440 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.491916 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.194411 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.443863 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.281939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.128150 Printed all double excitations greater than 0.153550 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292747 7.966041 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.292747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292694 7.964613 Converged root to diff. 0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.929565167878906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1332 % Double Excitation Contribution (+/-): 8.6917 % / 88.1751 % ||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 | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.107849 | | 3 1 | 2 3 | 16 | | 0.046604 | | 7 5 | 1 2 | 46 | | 0.126651 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.610722 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.284167 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.668371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.035402 Printed all double excitations greater than 0.196842 ******************************************************************************* -------------------------- 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= 0.456727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3116583871 8.4806561130 2 0.3713199029 10.1041285413 3 0.3846183262 10.4659970495 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.910600934108913 @@ 4 2 -108.850939418334889 @@ 4 3 -108.837640994948046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0186 % Double Excitation Contribution : 99.9814 % ||T1||/||T2|| : 0.0136 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 | | -0.009631 | | 3 2 | 5 1 | 14 | | 0.009631 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.491837 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.491837 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.491837 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.491837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.002724 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1915 % Double Excitation Contribution : 99.8085 % ||T1||/||T2|| : 0.0438 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 | | 0.026612 | | 2 3 | 2 1 | 18 | | -0.011996 | | 3 2 | 1 1 | 10 | | 0.026612 | | 3 2 | 2 1 | 11 | | -0.011996 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.264132 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.218316 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.626765 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.218316 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.626765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.008753 Printed all double excitations greater than 0.199808 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6796 % Double Excitation Contribution : 98.3204 % ||T1||/||T2|| : 0.1307 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 | | 0.083923 | | 2 3 | 2 1 | 18 | | -0.033840 | | 3 2 | 1 1 | 10 | | 0.083923 | | 3 2 | 2 1 | 11 | | -0.033840 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.238760 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.642612 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.642612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.025920 Printed all double excitations greater than 0.198313 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= 0.384618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313813 8.539286 2 0.374303 10.185301 3 0.386889 10.527789 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= 0.386889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313747 8.537477 2 0.374212 10.182832 3 0.386819 10.525885 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.835440141711473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0186 % Double Excitation Contribution : 99.9814 % ||T1||/||T2|| : 0.0136 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 | | -0.009642 | | 3 2 | 5 1 | 14 | | 0.009642 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.491823 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.491823 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.491823 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.491823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.002727 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1944 % Double Excitation Contribution : 99.8056 % ||T1||/||T2|| : 0.0441 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 | | 0.026932 | | 2 3 | 2 1 | 18 | | -0.011974 | | 3 2 | 1 1 | 10 | | 0.026932 | | 3 2 | 2 1 | 11 | | -0.011974 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.254956 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.222783 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.627193 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.222783 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.627193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.008818 Printed all double excitations greater than 0.199805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7455 % Double Excitation Contribution : 98.2545 % ||T1||/||T2|| : 0.1333 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 | | 0.085672 | | 2 3 | 2 1 | 18 | | -0.034269 | | 3 2 | 1 1 | 10 | | 0.085672 | | 3 2 | 2 1 | 11 | | -0.034269 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.236920 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.641513 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.641513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.026424 Printed all double excitations greater than 0.198247 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= 0.374212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314115 8.547507 2 0.374716 10.196537 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= 0.374716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314100 8.547109 2 0.374696 10.195997 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.847563331843517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0186 % Double Excitation Contribution : 99.9814 % ||T1||/||T2|| : 0.0136 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 | | -0.009641 | | 3 2 | 5 1 | 14 | | 0.009641 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.491821 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.491821 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.491821 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.491821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.002727 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1961 % Double Excitation Contribution : 99.8039 % ||T1||/||T2|| : 0.0443 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 | | 0.027079 | | 2 3 | 2 1 | 18 | | -0.012001 | | 3 2 | 1 1 | 10 | | 0.027079 | | 3 2 | 2 1 | 11 | | -0.012001 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.253810 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.222911 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.627379 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.222911 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.627379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.008857 Printed all double excitations greater than 0.199804 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315819 8.593863 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315771 8.592558 Converged root to diff. 0.000048 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.906488614872387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0186 % Double Excitation Contribution : 99.9814 % ||T1||/||T2|| : 0.0136 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 | | -0.009649 | | 3 2 | 5 1 | 14 | | 0.009649 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.491810 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.491810 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.491810 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.491810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.002729 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- 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= 0.475783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2422047268 6.5907258796 2 0.2944982305 8.0137044982 3 0.3948627362 10.7447616237 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.980054594343201 @@ 4 2 -108.927761090728211 @@ 4 3 -108.827396585033910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2082 % Double Excitation Contribution (+/-): 0.0633 % / 99.7286 % ||T1||/||T2|| : 0.0457 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 | | 0.029441 | | 2 3 | 5 1 | 21 | | 0.009449 | | 3 2 | 1 1 | 10 | | 0.029441 | | 3 2 | 5 1 | 14 | | 0.009449 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.486313 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489800 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.486313 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.009125 Printed all double excitations greater than 0.199792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6006 % Double Excitation Contribution (+/-): 0.1932 % / 99.2062 % ||T1||/||T2|| : 0.0777 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 | | -0.052300 | | 3 2 | 1 1 | 10 | | 0.052300 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.467664 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.500541 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.467664 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.500541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.015499 Printed all double excitations greater than 0.199399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8131 % Double Excitation Contribution (+/-): 6.3387 % / 90.8481 % ||T1||/||T2|| : 0.1701 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 | | 0.106558 | | 2 3 | 2 1 | 18 | | -0.048672 | | 3 2 | 1 1 | 10 | | -0.106558 | | 3 2 | 2 1 | 11 | | 0.048672 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.582033 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.394319 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.298850 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.394319 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.298850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9251 Printed all single excitations greater than 0.033545 Printed all double excitations greater than 0.197167 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= 0.394863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244848 6.662655 2 0.297592 8.097899 3 0.398284 10.837853 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= 0.398284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244739 6.659686 2 0.297466 8.094460 3 0.398144 10.834038 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= 0.398144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244743 6.659808 2 0.297471 8.094601 3 0.398149 10.834183 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.824110410454296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2082 % Double Excitation Contribution (+/-): 0.0632 % / 99.7286 % ||T1||/||T2|| : 0.0457 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 | | 0.029438 | | 2 3 | 5 1 | 21 | | 0.009455 | | 3 2 | 1 1 | 10 | | 0.029438 | | 3 2 | 5 1 | 14 | | 0.009455 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.486421 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489666 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.486421 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.009126 Printed all double excitations greater than 0.199792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6062 % Double Excitation Contribution (+/-): 0.1894 % / 99.2043 % ||T1||/||T2|| : 0.0781 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 | | -0.052533 | | 3 2 | 1 1 | 10 | | 0.052533 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.469178 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.499543 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.469178 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.499543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.015572 Printed all double excitations greater than 0.199393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0246 % Double Excitation Contribution (+/-): 6.4791 % / 90.4963 % ||T1||/||T2|| : 0.1766 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 | | 0.110824 | | 2 3 | 2 1 | 18 | | -0.049842 | | 3 2 | 1 1 | 10 | | -0.110824 | | 3 2 | 2 1 | 11 | | 0.049842 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.568172 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.395819 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.306641 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.395819 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.306641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9240 Printed all single excitations greater than 0.034783 Printed all double excitations greater than 0.196952 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= 0.297471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247833 6.743869 2 0.301049 8.191970 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= 0.301049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247727 6.741006 2 0.300927 8.188643 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= 0.300927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247731 6.741105 2 0.300931 8.188756 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.921328061422798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2087 % Double Excitation Contribution (+/-): 0.0631 % / 99.7282 % ||T1||/||T2|| : 0.0457 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 | | 0.029467 | | 2 3 | 5 1 | 21 | | 0.009473 | | 3 2 | 1 1 | 10 | | 0.029467 | | 3 2 | 5 1 | 14 | | 0.009473 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.486603 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489458 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.486603 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.009136 Printed all double excitations greater than 0.199791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6132 % Double Excitation Contribution (+/-): 0.1853 % / 99.2014 % ||T1||/||T2|| : 0.0786 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 | | -0.052822 | | 3 2 | 1 1 | 10 | | 0.052822 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.470895 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.498374 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.470895 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.498374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.015662 Printed all double excitations greater than 0.199386 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249282 6.783314 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249238 6.782100 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.973021731723577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2088 % Double Excitation Contribution (+/-): 0.0631 % / 99.7281 % ||T1||/||T2|| : 0.0457 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 | | 0.029472 | | 2 3 | 5 1 | 21 | | 0.009479 | | 3 2 | 1 1 | 10 | | 0.029472 | | 3 2 | 5 1 | 14 | | 0.009479 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.486660 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.489387 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.486660 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.489387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.009138 Printed all double excitations greater than 0.199791 ******************************************************************************* -------------------------- 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= 0.588076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1656449508 4.5074283990 2 0.2255362329 6.1371530878 3 0.5030378551 13.6883563462 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.056614370373552 @@ 5 2 -108.996723088246938 @@ 5 3 -108.719221466127209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0901 % Double Excitation Contribution : 3.9099 % ||T1||/||T2|| : 4.9574 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 | | 0.690438 | | 7 3 | 1 1 | 51 | | -0.690438 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.047703 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.069010 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.047703 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.069010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5988 % Double Excitation Contribution : 3.4012 % ||T1||/||T2|| : 5.3293 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 | | 0.353955 | | 6 2 | 1 1 | 43 | | -0.631707 | | 7 3 | 1 1 | 51 | | -0.631707 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.039439 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.039439 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061025 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196569 Printed all double excitations greater than 0.036885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9869 % Double Excitation Contribution : 8.0131 % ||T1||/||T2|| : 3.3882 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 | | 0.874552 | | 6 2 | 1 1 | 43 | | 0.208361 | | 7 3 | 1 1 | 51 | | 0.208361 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.091406 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.067963 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.084681 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.084681 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.077524 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.077524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.191820 Printed all double excitations greater than 0.056615 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= 0.503038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169950 4.624583 2 0.238470 6.489087 3 0.508103 13.826183 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= 0.508103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169714 4.618157 2 0.237775 6.470184 3 0.507817 13.818413 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= 0.507817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169727 4.618509 2 0.237811 6.471159 3 0.507832 13.818811 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.714427342541143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0504 % Double Excitation Contribution : 3.9496 % ||T1||/||T2|| : 4.9314 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 | | 0.690195 | | 7 3 | 1 1 | 51 | | -0.690195 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.047464 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.068712 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.047464 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.068712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5250 % Double Excitation Contribution : 3.4750 % ||T1||/||T2|| : 5.2704 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 | | 0.377320 | | 6 2 | 1 1 | 43 | | -0.624028 | | 7 3 | 1 1 | 51 | | -0.624028 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.040166 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.040166 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.060826 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.060826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.196494 Printed all double excitations greater than 0.037283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8188 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 | | 0.867171 | | 6 2 | 1 1 | 43 | | 0.219398 | | 7 3 | 1 1 | 51 | | 0.219398 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.090750 | | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.067712 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.084797 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.084797 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.077830 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.077830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 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 CC3 excitation energies with Omega= 0.237811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180232 4.904358 2 0.265676 7.229418 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= 0.265676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179322 4.879601 2 0.263468 7.169333 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= 0.263468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179395 4.881599 2 0.263648 7.174224 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= 0.263648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179390 4.881444 2 0.263635 7.173874 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.958624293406956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9573 % Double Excitation Contribution : 4.0427 % ||T1||/||T2|| : 4.8719 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 | | 0.689616 | | 7 3 | 1 1 | 51 | | -0.689616 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.043178 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.043178 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.046816 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.067892 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.046816 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.067892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3317 % Double Excitation Contribution : 3.6683 % ||T1||/||T2|| : 5.1245 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 | | 0.431140 | | 6 2 | 1 1 | 43 | | -0.604246 | | 7 3 | 1 1 | 51 | | -0.604246 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.041838 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.041838 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.059922 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.059922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038306 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182035 4.953427 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.182035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181958 4.951319 Converged root to diff. 0.000077 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.040301679668559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9335 % Double Excitation Contribution : 4.0665 % ||T1||/||T2|| : 4.8571 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 | | 0.689461 | | 7 3 | 1 1 | 51 | | -0.689461 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.044409 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.044409 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.046612 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.067643 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.046612 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.067643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195891 Printed all double excitations greater than 0.040331 ******************************************************************************* -------------------------- 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= 0.355920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0648637627 1.7650327685 2 0.1158562914 3.1526100587 3 0.3485351929 9.4841250456 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.157395558475045 @@ 5 2 -109.106403029778363 @@ 5 3 -108.873724128255134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3602 % Double Excitation Contribution (+/-): 0.1536 % / 0.4862 % ||T1||/||T2|| : 12.4622 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 | | 0.695499 | | 7 3 | 1 1 | 51 | | 0.695499 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005499 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.006182 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006037 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006594 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004422 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006182 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006037 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006594 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004422 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005499 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008998 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004376 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003707 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004483 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004786 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003721 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003427 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010784 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003590 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004812 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004912 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004376 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003707 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003721 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003590 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003427 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004812 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004912 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004138 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004931 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008998 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009539 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004369 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003473 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006853 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010784 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004483 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004786 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004185 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004185 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004105 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012445 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005066 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003540 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004198 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012445 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004198 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005056 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004932 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004500 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003580 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003818 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007968 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003801 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004120 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005056 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.004645 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006814 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005107 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004344 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003254 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004298 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015784 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004175 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012858 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003315 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003254 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008283 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004298 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004494 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003787 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012858 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012445 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004198 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004105 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012445 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005066 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003540 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004198 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004932 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004500 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003580 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003818 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007968 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005056 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003801 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004120 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005056 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003254 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012858 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.004645 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006814 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005107 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004344 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003254 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008283 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012858 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003315 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004298 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004298 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015784 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004175 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004494 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003787 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004931 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006853 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009539 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004369 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004138 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3444 % Double Excitation Contribution (+/-): 0.1022 % / 0.5535 % ||T1||/||T2|| : 12.3094 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 | | -0.699240 | | 7 3 | 1 1 | 51 | | 0.699240 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005103 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.005778 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005582 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006733 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004145 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.005778 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005582 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006733 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004145 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005103 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010935 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010361 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003893 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004860 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003285 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012964 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005229 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004377 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.004330 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003685 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009466 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003395 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004339 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005271 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004063 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004807 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004079 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004860 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003285 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003685 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003395 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004339 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005271 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004807 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006120 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010935 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012964 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005229 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004063 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004079 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003762 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010361 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.003893 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009466 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004377 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004330 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003759 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003759 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003939 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012425 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.005055 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003509 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004228 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004209 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003669 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003652 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.004019 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | 0.003430 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007421 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003915 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003856 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004307 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006299 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003823 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003990 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003314 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004051 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004280 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005532 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005058 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015596 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004071 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003246 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012622 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | 0.003305 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003517 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004186 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003483 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004281 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003730 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003939 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012425 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005055 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003509 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004228 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004209 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003669 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003652 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.004019 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | -0.003430 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007421 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003915 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003856 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004307 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003517 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004186 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003483 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006299 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005532 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003823 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003990 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003314 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004051 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012622 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003305 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004280 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005058 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015596 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004071 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003246 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004281 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003730 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005780 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006666 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007716 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004839 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005527 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007387 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003595 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005780 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006666 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006120 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007716 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003762 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003595 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004839 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005527 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.003239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6210 % Double Excitation Contribution (+/-): 0.2054 % / 1.1735 % ||T1||/||T2|| : 8.4568 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 | | 0.945898 | | 5 1 | 2 3 | 30 | | -0.260190 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.037237 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.037237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023486 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= 0.348535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064923 1.766656 2 0.116047 3.157807 3 0.348609 9.486144 Converged root to diff. -0.000074 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.873649932426702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3602 % Double Excitation Contribution (+/-): 0.1536 % / 0.4862 % ||T1||/||T2|| : 12.4621 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 | | 0.695496 | | 7 3 | 1 1 | 51 | | 0.695496 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005499 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.006182 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006037 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006593 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004423 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006182 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006037 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006593 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004423 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005499 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008998 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004378 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003708 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004482 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004786 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003721 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003427 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010784 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003590 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004812 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004911 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004378 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003708 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003721 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003590 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003427 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004812 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004911 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004138 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004931 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008998 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009539 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004369 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003473 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006852 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010784 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004482 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004786 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004185 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004185 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004105 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012445 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005066 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003540 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004198 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012445 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004198 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005057 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004933 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004500 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003580 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003818 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007968 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003801 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004120 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005057 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.004645 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006813 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005108 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004343 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003254 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004298 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015785 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004175 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012858 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003315 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003254 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008283 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004298 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004494 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003787 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012858 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012445 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004198 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004105 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012445 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005066 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003540 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004198 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004933 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004500 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003580 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003818 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007968 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005057 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003801 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004120 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005057 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003254 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012858 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.004645 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006813 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005108 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004343 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003254 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008283 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012858 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003315 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004298 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004298 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015785 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004175 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004494 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003787 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004931 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006852 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009539 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004369 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004138 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3443 % Double Excitation Contribution (+/-): 0.1022 % / 0.5536 % ||T1||/||T2|| : 12.3086 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 | | -0.699234 | | 7 3 | 1 1 | 51 | | 0.699234 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005103 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.005784 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005587 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006734 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004148 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.005784 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005587 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006734 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004148 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005103 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010970 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010382 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003904 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004862 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003286 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012965 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005228 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004373 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.004330 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003685 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009455 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003393 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004339 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005270 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004061 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004807 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004079 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004862 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003286 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003685 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003393 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004339 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005270 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004807 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006113 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010970 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012965 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005228 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004061 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004079 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003761 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010382 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.003904 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009455 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004373 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004330 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003759 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003759 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003938 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012422 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.005055 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003509 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004228 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004209 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003669 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003650 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.004019 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | 0.003429 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007421 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003914 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003854 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004305 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006302 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003825 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.003992 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003313 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004050 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004280 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005531 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.005050 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015585 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004069 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003243 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012619 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | 0.003305 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003516 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004185 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003483 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004283 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003729 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003938 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012422 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005055 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003509 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004228 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004209 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003669 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003650 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.004019 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | -0.003429 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007421 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003914 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003854 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004305 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003516 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004185 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003483 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006302 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005531 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003825 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.003992 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003313 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004050 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012619 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003305 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004280 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005050 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015585 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004069 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003243 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004283 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003729 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005779 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006665 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007711 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004838 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005526 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007386 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003593 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005779 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006665 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006113 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007711 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003761 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003593 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004838 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005526 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.003239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6210 % Double Excitation Contribution (+/-): 0.2054 % / 1.1735 % ||T1||/||T2|| : 8.4569 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 | | 0.945896 | | 5 1 | 2 3 | 30 | | -0.260189 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.037237 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.037237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023486 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= 0.116047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066764 1.816742 2 0.121216 3.298447 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= 0.121216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066732 1.815867 2 0.121120 3.295838 Converged root to diff. 0.000096 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.101139489774496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3650 % Double Excitation Contribution (+/-): 0.1528 % / 0.4822 % ||T1||/||T2|| : 12.5093 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 | | 0.695256 | | 7 3 | 1 1 | 51 | | 0.695256 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005553 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.006243 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006070 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006618 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004445 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006243 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006070 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006618 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004445 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005553 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008866 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004106 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003618 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004467 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004791 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003711 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003328 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010675 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003564 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004775 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004869 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004106 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003618 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003711 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003564 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003328 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004775 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004869 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004102 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005033 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008866 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009417 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004329 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003458 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006924 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010675 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004467 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004791 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004220 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004220 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004074 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012404 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005053 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003533 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004193 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012404 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004193 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005056 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004941 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004469 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003542 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003807 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007964 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003781 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004075 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005056 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.004665 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006820 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005097 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004339 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003250 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004294 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015589 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004138 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012821 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003313 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003250 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008255 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004294 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004494 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003788 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012821 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012404 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004193 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004074 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012404 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005053 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003533 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004193 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004941 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004469 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003542 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003807 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007964 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005056 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003781 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004075 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005056 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003250 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012821 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.004665 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006820 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005097 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004339 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003250 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008255 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012821 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003313 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004294 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004294 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015589 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004138 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004494 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003788 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005033 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006924 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009417 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004329 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004102 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199364 Printed all double excitations greater than 0.003187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3411 % Double Excitation Contribution (+/-): 0.1005 % / 0.5584 % ||T1||/||T2|| : 12.2791 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 | | -0.699041 | | 7 3 | 1 1 | 51 | | 0.699041 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005163 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.005907 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005659 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006784 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004184 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.005907 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005659 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006784 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004184 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005163 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011832 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010918 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004160 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004547 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012935 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005204 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004350 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.004334 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003677 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009334 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003372 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004310 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005239 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004040 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004782 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004061 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004547 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003677 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003372 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004310 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005239 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004782 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005849 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011832 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012935 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005204 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004040 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004061 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003667 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010918 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004160 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009334 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004350 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004334 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003792 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003792 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003925 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012392 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.005051 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003511 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004227 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004210 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003661 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003613 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.004018 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | 0.003419 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007426 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003920 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003836 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004301 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006363 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003844 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.004008 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003314 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004046 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004279 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005554 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004647 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015490 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004054 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012585 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | 0.003312 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003523 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004184 | | 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003473 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004288 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003733 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003925 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012392 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005051 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003511 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004227 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004210 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003661 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003613 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.004018 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | -0.003419 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007426 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003920 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003836 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004301 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003523 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004184 | | 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003473 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006363 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005554 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003844 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004008 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003314 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004046 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012585 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003312 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004279 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004647 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015490 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004054 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004288 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003733 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005773 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006656 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007653 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004830 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005516 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007373 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003560 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005773 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006656 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005849 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007653 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003667 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003560 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004830 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005516 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003247 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067095 1.825759 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.067095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.067093 1.825701 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.155166042647110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3658 % Double Excitation Contribution (+/-): 0.1527 % / 0.4815 % ||T1||/||T2|| : 12.5175 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 | | 0.695212 | | 7 3 | 1 1 | 51 | | 0.695212 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005565 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.006256 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006077 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006625 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004450 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006256 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006077 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006625 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004450 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005565 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008842 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004064 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003602 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004461 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004792 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003710 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003311 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010656 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003562 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004767 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004860 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004064 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003602 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003710 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003562 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003311 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004767 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004860 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004095 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005051 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008842 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009391 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004322 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003455 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006935 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010656 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004461 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004792 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004229 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004229 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004068 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012396 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.005050 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003532 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004192 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012396 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004192 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005056 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004942 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004463 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003535 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003805 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007963 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003778 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004067 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005056 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.004669 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006821 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005096 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004337 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003249 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.004294 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015554 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004131 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012813 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003313 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003249 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008250 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004294 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004495 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003787 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012813 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012396 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004192 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004068 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012396 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.005050 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003532 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004192 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004942 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004463 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003535 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003805 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007963 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005056 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003778 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004067 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005056 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003249 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012813 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.004669 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006821 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005096 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004337 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003249 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008250 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012813 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003313 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004294 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004294 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015554 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004131 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004495 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003787 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005051 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.006935 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009391 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004322 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004095 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003185 ******************************************************************************* -------------------------- 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= 0.618834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1820831931 4.9547357248 2 0.3798715161 10.3368297761 3 0.5476630455 14.9026695498 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.040176128116158 @@ 6 2 -108.842387805046897 @@ 6 3 -108.674596275648057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1986 % Double Excitation Contribution : 5.8014 % ||T1||/||T2|| : 4.0296 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 | | 0.964563 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073020 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.124930 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.072165 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.055474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194112 Printed all double excitations greater than 0.048172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3095 % Double Excitation Contribution : 4.6905 % ||T1||/||T2|| : 4.5077 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 | | 0.946958 | | 5 2 | 2 1 | 26 | | -0.197352 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.048991 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.090575 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.044905 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.044442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5180 % Double Excitation Contribution : 65.4820 % ||T1||/||T2|| : 0.7260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.553481 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603874 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.235560 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.411775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.117504 Printed all double excitations greater than 0.161842 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= 0.547663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184215 5.012739 2 0.382344 10.404122 3 0.551359 15.003229 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= 0.551359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184112 5.009931 2 0.382224 10.400842 3 0.551177 14.998289 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= 0.551177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184116 5.010064 2 0.382230 10.400998 3 0.551187 14.998561 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.671072336686919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1642 % Double Excitation Contribution : 5.8358 % ||T1||/||T2|| : 4.0169 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 | | 0.964310 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072822 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.125871 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.072823 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.055656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3368 % Double Excitation Contribution : 4.6632 % ||T1||/||T2|| : 4.5216 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 | | 0.946796 | | 5 2 | 2 1 | 26 | | -0.198382 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.048753 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.089449 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.044478 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.044429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195281 Printed all double excitations greater than 0.043189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1884 % Double Excitation Contribution : 64.8116 % ||T1||/||T2|| : 0.7368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.559058 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.599986 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.232157 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.411093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.118640 Printed all double excitations greater than 0.161011 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= 0.382230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188303 5.123977 2 0.387175 10.535572 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= 0.387175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188195 5.121048 2 0.387047 10.532090 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= 0.387047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188198 5.121121 2 0.387050 10.532177 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.835208917531943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1107 % Double Excitation Contribution : 5.8893 % ||T1||/||T2|| : 3.9975 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 | | 0.963880 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072347 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.127475 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.073887 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.055962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194021 Printed all double excitations greater than 0.048536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3917 % Double Excitation Contribution : 4.6083 % ||T1||/||T2|| : 4.5497 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 | | 0.946473 | | 5 2 | 2 1 | 26 | | -0.200458 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.048245 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.087170 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.043597 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.044311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042934 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192035 5.225527 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191972 5.223827 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.030287207188550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0843 % Double Excitation Contribution : 5.9157 % ||T1||/||T2|| : 3.9880 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 | | 0.963593 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.071796 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.128533 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.074548 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.056132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193994 Printed all double excitations greater than 0.048644 ******************************************************************************* -------------------------- 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= 0.625485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1415352803 3.8513708903 2 0.3377064210 9.1894591710 3 0.5375961955 14.6287366256 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.080724040931372 @@ 6 2 -108.884552900223753 @@ 6 3 -108.684663125687095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7042 % Double Excitation Contribution (+/-): 0.2210 % / 1.0748 % ||T1||/||T2|| : 8.7277 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 | | 0.984776 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025263 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.044868 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9588 % Double Excitation Contribution (+/-): 0.1259 % / 0.9153 % ||T1||/||T2|| : 9.7488 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 | | 0.956887 | | 5 2 | 2 1 | 26 | | -0.222962 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023578 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.032716 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.021422 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.021229 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.022668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5021 % Double Excitation Contribution (+/-): 12.1512 % / 71.3467 % ||T1||/||T2|| : 0.4446 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 | | -0.127442 | | 6 1 | 1 2 | 9 | | 0.368561 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.568723 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.326072 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.570184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.081246 Printed all double excitations greater than 0.182754 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= 0.537596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143980 3.917884 2 0.340315 9.260447 3 0.542862 14.772036 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= 0.542862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143845 3.914222 2 0.340171 9.256525 3 0.542566 14.763961 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= 0.542566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143852 3.914421 2 0.340179 9.256737 3 0.542582 14.764404 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.679677456249777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7002 % Double Excitation Contribution (+/-): 0.2193 % / 1.0805 % ||T1||/||T2|| : 8.7139 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 | | 0.984627 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025033 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.023349 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.045180 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9656 % Double Excitation Contribution (+/-): 0.1255 % / 0.9089 % ||T1||/||T2|| : 9.7813 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 | | 0.956519 | | 5 2 | 2 1 | 26 | | -0.224253 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023401 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.032284 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.021252 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.021005 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.022547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2085 % Double Excitation Contribution (+/-): 11.6241 % / 70.1673 % ||T1||/||T2|| : 0.4718 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 | | -0.128317 | | 6 1 | 1 2 | 9 | | 0.390939 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.557964 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.318917 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.571905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.085343 Printed all double excitations greater than 0.180877 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= 0.340179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148327 4.036173 2 0.345075 9.389965 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= 0.345075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148239 4.033788 2 0.344978 9.387327 Converged root to diff. 0.000097 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.877281390577167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6964 % Double Excitation Contribution (+/-): 0.2157 % / 1.0879 % ||T1||/||T2|| : 8.7012 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 | | 0.984349 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024564 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024600 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.045612 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9792 % Double Excitation Contribution (+/-): 0.1247 % / 0.8961 % ||T1||/||T2|| : 9.8469 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 | | 0.955779 | | 5 2 | 2 1 | 26 | | -0.226776 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023037 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.031452 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.020911 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.020544 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.022226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020207 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151548 4.123833 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151502 4.122585 Converged root to diff. 0.000046 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.070757093705595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6975 % Double Excitation Contribution (+/-): 0.2124 % / 1.0900 % ||T1||/||T2|| : 8.7050 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 | | 0.984162 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024209 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.025395 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.045790 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022825 ******************************************************************************* -------------------------- 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= 0.618834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1820831931 4.9547357248 2 0.3798715161 10.3368297761 3 0.5476630455 14.9026695498 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.040176128116158 @@ 7 2 -108.842387805046911 @@ 7 3 -108.674596275648071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1986 % Double Excitation Contribution : 5.8014 % ||T1||/||T2|| : 4.0296 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 | | 0.964563 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.073020 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.072165 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.124930 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.055474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194112 Printed all double excitations greater than 0.048172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3095 % Double Excitation Contribution : 4.6905 % ||T1||/||T2|| : 4.5077 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 | | 0.946958 | | 5 3 | 2 1 | 29 | | -0.197352 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.048991 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.090575 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.044905 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.044442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5180 % Double Excitation Contribution : 65.4820 % ||T1||/||T2|| : 0.7260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.553481 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.235560 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603874 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.411775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.117504 Printed all double excitations greater than 0.161842 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= 0.547663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184215 5.012739 2 0.382344 10.404122 3 0.551359 15.003229 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= 0.551359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184112 5.009931 2 0.382224 10.400842 3 0.551177 14.998289 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= 0.551177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184116 5.010064 2 0.382230 10.400998 3 0.551187 14.998561 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.671072336686919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1642 % Double Excitation Contribution : 5.8358 % ||T1||/||T2|| : 4.0169 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 | | 0.964310 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072822 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.072823 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.125871 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.055656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3368 % Double Excitation Contribution : 4.6632 % ||T1||/||T2|| : 4.5216 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 | | 0.946796 | | 5 3 | 2 1 | 29 | | -0.198382 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.048753 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.089449 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.044478 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.044429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195281 Printed all double excitations greater than 0.043189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1884 % Double Excitation Contribution : 64.8116 % ||T1||/||T2|| : 0.7368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.559058 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.232157 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.599986 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.411093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.118640 Printed all double excitations greater than 0.161011 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= 0.382230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188303 5.123977 2 0.387175 10.535572 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= 0.387175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188195 5.121048 2 0.387047 10.532090 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= 0.387047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188198 5.121121 2 0.387050 10.532177 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.835208917531943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1107 % Double Excitation Contribution : 5.8893 % ||T1||/||T2|| : 3.9975 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 | | 0.963880 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.072347 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.073887 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.127475 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.055962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194021 Printed all double excitations greater than 0.048536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3917 % Double Excitation Contribution : 4.6083 % ||T1||/||T2|| : 4.5497 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 | | 0.946473 | | 5 3 | 2 1 | 29 | | -0.200458 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.048245 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.087170 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.043597 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.044311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042934 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192035 5.225527 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191972 5.223827 Converged root to diff. 0.000062 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.030287207188550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0843 % Double Excitation Contribution : 5.9157 % ||T1||/||T2|| : 3.9880 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 | | 0.963593 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.071796 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.074548 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.128533 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.056132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193994 Printed all double excitations greater than 0.048644 ******************************************************************************* -------------------------- 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= 0.625485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1415352803 3.8513708903 2 0.3377064210 9.1894591710 3 0.5375961955 14.6287366256 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.080724040931372 @@ 7 2 -108.884552900223753 @@ 7 3 -108.684663125687095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7042 % Double Excitation Contribution (+/-): 0.2210 % / 1.0748 % ||T1||/||T2|| : 8.7277 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 | | 0.984776 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025263 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.044868 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9588 % Double Excitation Contribution (+/-): 0.1259 % / 0.9153 % ||T1||/||T2|| : 9.7488 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 | | 0.956887 | | 5 3 | 2 1 | 29 | | -0.222962 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023578 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.032716 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.021422 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.021229 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.022668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5021 % Double Excitation Contribution (+/-): 12.1512 % / 71.3467 % ||T1||/||T2|| : 0.4446 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 | | -0.127442 | | 7 1 | 1 2 | 9 | | 0.368561 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.326072 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.568723 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.570184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.081246 Printed all double excitations greater than 0.182754 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= 0.537596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143980 3.917884 2 0.340315 9.260447 3 0.542862 14.772036 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= 0.542862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143845 3.914222 2 0.340171 9.256525 3 0.542566 14.763961 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= 0.542566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143852 3.914421 2 0.340179 9.256737 3 0.542582 14.764404 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.679677456249763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7002 % Double Excitation Contribution (+/-): 0.2193 % / 1.0805 % ||T1||/||T2|| : 8.7139 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 | | 0.984627 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025033 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.045180 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.023349 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9656 % Double Excitation Contribution (+/-): 0.1255 % / 0.9089 % ||T1||/||T2|| : 9.7813 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 | | 0.956519 | | 5 3 | 2 1 | 29 | | -0.224253 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023401 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.032284 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.021252 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.021005 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.022547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2085 % Double Excitation Contribution (+/-): 11.6241 % / 70.1673 % ||T1||/||T2|| : 0.4718 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 | | -0.128317 | | 7 1 | 1 2 | 9 | | 0.390939 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.318917 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.557964 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.571905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.085343 Printed all double excitations greater than 0.180877 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= 0.340179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148327 4.036173 2 0.345075 9.389965 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= 0.345075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148239 4.033788 2 0.344978 9.387327 Converged root to diff. 0.000097 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.877281390577181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6964 % Double Excitation Contribution (+/-): 0.2157 % / 1.0879 % ||T1||/||T2|| : 8.7012 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 | | 0.984349 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024564 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.045612 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024600 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9792 % Double Excitation Contribution (+/-): 0.1247 % / 0.8961 % ||T1||/||T2|| : 9.8469 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 | | 0.955779 | | 5 3 | 2 1 | 29 | | -0.226776 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023037 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.031452 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.020911 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.020544 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.022226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020207 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151548 4.123833 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151502 4.122585 Converged root to diff. 0.000046 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.070757093705595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6975 % Double Excitation Contribution (+/-): 0.2124 % / 1.0900 % ||T1||/||T2|| : 8.7050 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 | | 0.984162 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024209 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.045790 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.025395 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022825 ******************************************************************************* -------------------------- 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= 0.824352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1270029266 3.4559254305 2 0.1491740537 4.0592324895 3 0.7560703918 20.5737219200 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.095256394624528 @@ 8 2 -109.073085267483577 @@ 8 3 -108.466188929424206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7052 % Double Excitation Contribution : 2.2948 % ||T1||/||T2|| : 6.5251 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 | | -0.695881 | | 7 2 | 1 1 | 10 | | 0.695881 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008706 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008706 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011215 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007089 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011215 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007089 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013065 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012924 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.019261 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.008666 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009390 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007326 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008926 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007326 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008926 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.016889 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.014333 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009390 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014471 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014113 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012924 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.016889 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.014333 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009390 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.019261 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.008666 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009390 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014471 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013065 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014113 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006497 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006497 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023928 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008201 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023928 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008201 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008495 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.006728 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007710 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006246 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007094 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006139 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014485 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008880 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008880 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010528 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010528 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006785 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.006903 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008508 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025102 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006785 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.006903 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008508 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008318 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007644 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025102 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023928 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008201 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023928 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008201 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008880 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008495 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.006728 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007710 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006246 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007094 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006139 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014485 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008880 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006785 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006785 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.006903 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010528 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.006903 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010528 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025102 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025102 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008508 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008508 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008318 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007644 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012924 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009390 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010442 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.006483 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017563 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006412 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008589 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015645 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.007444 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014471 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007216 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018611 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006308 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.010587 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009390 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.006694 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.008395 | | 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | -0.006076 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012924 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009390 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.010587 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009390 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008589 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007216 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018611 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006308 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017563 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015645 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.007444 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014471 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006412 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.006694 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010442 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.006483 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.008395 | | 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | 0.006076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.006059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2489 % Double Excitation Contribution : 3.7511 % ||T1||/||T2|| : 5.0655 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 | | 0.691376 | | 7 2 | 1 1 | 10 | | 0.691376 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.048338 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.069934 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.048338 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.069934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196213 Printed all double excitations greater than 0.038735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9232 % Double Excitation Contribution : 99.0768 % ||T1||/||T2|| : 0.0965 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 | | -0.040926 | | 7 2 | 1 1 | 10 | | -0.040927 | | 8 1 | 1 3 | 7 | | -0.071500 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.674660 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.674637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.019216 Printed all double excitations greater than 0.199075 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= 0.756070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133090 3.621559 2 0.154827 4.213067 3 0.764519 20.803607 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= 0.764519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132392 3.602562 2 0.154176 4.195351 3 0.763532 20.776763 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= 0.763532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132473 3.604783 2 0.154252 4.197411 3 0.763648 20.779920 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= 0.763648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132464 3.604533 2 0.154243 4.197177 3 0.763634 20.779549 Converged root to diff. 0.000014 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.458624925316656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6627 % Double Excitation Contribution : 2.3373 % ||T1||/||T2|| : 6.4642 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 | | -0.695615 | | 7 2 | 1 1 | 10 | | 0.695615 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008763 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008763 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011296 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007148 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011296 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007148 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013151 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012941 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.020709 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.009569 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009340 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007569 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009086 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007569 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009086 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.018069 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.015144 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009340 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014486 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014248 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012941 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.018069 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.015144 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009340 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.020709 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.009569 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009340 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014486 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013151 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014248 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006532 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006532 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023956 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008208 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023956 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008208 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008510 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.006738 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007664 | | 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | -0.006188 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007096 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006152 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014513 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.008911 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.008911 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010622 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010622 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006794 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.006898 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008517 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025130 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006794 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.006898 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008517 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008333 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007662 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025130 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023956 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008208 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023956 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008208 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.008911 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008510 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.006738 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007664 | | 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | 0.006188 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007096 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006152 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014513 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.008911 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006794 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006794 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.006898 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010622 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.006898 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010622 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025130 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025130 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008517 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008517 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008333 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007662 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012941 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009340 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010423 | | 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.006468 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017601 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006396 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008594 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015057 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.007257 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014486 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007214 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018697 | | 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006292 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011403 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009340 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.006679 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.008412 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012941 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009340 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011403 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009340 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008594 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007214 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018697 | | 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006292 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017601 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015057 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.007257 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014486 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006396 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.006679 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010423 | | 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.006468 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.008412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197649 Printed all double excitations greater than 0.006115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2011 % Double Excitation Contribution : 3.7989 % ||T1||/||T2|| : 5.0322 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 | | 0.691097 | | 7 2 | 1 1 | 10 | | 0.691097 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.048184 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.069696 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.048184 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.069696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9346 % Double Excitation Contribution : 99.0654 % ||T1||/||T2|| : 0.0971 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 | | -0.039005 | | 7 2 | 1 1 | 10 | | -0.039005 | | 8 1 | 1 3 | 7 | | -0.072328 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.672002 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.671987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.019335 Printed all double excitations greater than 0.199063 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= 0.154243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162322 4.417008 2 0.182772 4.973489 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= 0.182772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161464 4.393653 2 0.181934 4.950670 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= 0.181934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161488 4.394320 2 0.181958 4.951322 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.040301563116159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3971 % Double Excitation Contribution : 2.6029 % ||T1||/||T2|| : 6.1171 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 | | -0.693970 | | 7 2 | 1 1 | 10 | | 0.693970 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.009160 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.009160 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011784 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007504 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011784 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007504 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013524 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012976 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027815 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013875 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006471 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009121 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.008923 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009935 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.008923 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009935 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023802 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018988 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007600 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009121 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014506 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014900 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012976 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023802 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018988 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007600 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009121 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027815 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013875 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006471 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009121 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014506 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013524 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014900 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006769 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006769 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024027 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008235 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024027 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008235 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008576 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.006731 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007356 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007061 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014630 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009039 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009039 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011066 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011066 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006837 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.006850 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008555 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025187 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006837 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.006850 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008555 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008390 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007749 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025187 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024027 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008235 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024027 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008235 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009039 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008576 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.006731 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007356 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007061 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014630 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009039 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006837 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006837 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.006850 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011066 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.006850 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011066 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025187 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025187 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008555 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008555 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008390 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007749 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012976 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.011891 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010273 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009121 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010256 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017622 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008572 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007879 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.011674 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014506 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007187 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018997 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015386 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009121 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.006567 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.008487 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.011891 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010273 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012976 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009121 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007879 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015386 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009121 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008572 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007187 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018997 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017622 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.011674 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014506 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.006567 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010256 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.008487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197380 Printed all double excitations greater than 0.006453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9331 % Double Excitation Contribution : 4.0669 % ||T1||/||T2|| : 4.8568 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 | | 0.689460 | | 7 2 | 1 1 | 10 | | 0.689460 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.046620 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.067648 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.046620 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.067648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195891 Printed all double excitations greater than 0.040333 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162107 4.411168 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162090 4.410688 Converged root to diff. 0.000018 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.060169519817237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3913 % Double Excitation Contribution : 2.6087 % ||T1||/||T2|| : 6.1101 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 | | -0.693933 | | 7 2 | 1 1 | 10 | | 0.693933 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.009168 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.009168 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011795 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007511 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011795 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007511 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013525 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012976 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027945 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.013964 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006510 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009117 | | 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.008954 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009955 | | 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.008954 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009955 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023910 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019067 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007636 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009117 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014506 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014904 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012976 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023910 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019067 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007636 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009117 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027945 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.013964 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006510 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009117 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014506 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013525 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014904 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | 0.006775 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | -0.006775 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.024026 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008235 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.024026 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008235 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008577 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.006730 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007353 | | 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.007059 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014632 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009042 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009042 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011071 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011071 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006837 | | 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | -0.006848 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008555 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025186 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006837 | | 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.006848 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008555 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008394 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007749 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025186 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.024026 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008235 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.024026 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008235 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009042 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008577 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.006730 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007353 | | 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.007059 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014632 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009042 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006837 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006837 | | 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | -0.006848 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011071 | | 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.006848 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011071 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025186 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025186 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008555 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008555 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008394 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007749 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012976 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.012043 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010368 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009117 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010252 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017615 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008570 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.008009 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.011609 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014506 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | 0.007186 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018994 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015471 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009117 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.006566 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.008488 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.012043 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010368 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012976 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009117 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.008009 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015471 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009117 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008570 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | -0.007186 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018994 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017615 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.011609 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014506 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.006566 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010252 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.008488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.006461 ******************************************************************************* -------------------------- 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= 0.736762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1018161807 2.7705592108 2 0.1314204008 3.5761310186 3 0.6163659760 16.7721713872 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.120443140522752 @@ 8 2 -109.090838920407862 @@ 8 3 -108.605893345176398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3552 % Double Excitation Contribution (+/-): 0.1068 % / 0.5379 % ||T1||/||T2|| : 12.4136 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 | | 0.699722 | | 7 2 | 1 1 | 10 | | 0.699722 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004956 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004956 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006598 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004049 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006598 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004049 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007331 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005179 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004312 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.005433 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005371 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.005433 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005371 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012902 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006619 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003815 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006799 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012902 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004004 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006619 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005179 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004312 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007331 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003815 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003680 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003680 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012455 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004226 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003956 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005053 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003494 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004199 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003673 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003733 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004011 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003442 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007394 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004298 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003871 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003872 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006113 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005439 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006152 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015699 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004078 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003775 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003941 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003498 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004180 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003501 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003717 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005536 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003280 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003305 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004052 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004277 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004266 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003708 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012664 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003956 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005053 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003494 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012455 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004226 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004298 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004199 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003673 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003733 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004011 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003442 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007394 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003871 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003872 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003305 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006113 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003775 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003941 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003498 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003501 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005439 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004052 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004180 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.005536 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003280 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012664 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004277 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006152 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015699 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004078 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003717 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004266 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003708 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005782 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006668 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003291 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004870 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004400 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005332 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | -0.003348 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005492 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004404 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004621 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005738 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003575 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007400 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003698 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009283 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003375 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003437 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.004315 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006799 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003291 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004004 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005782 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006668 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004870 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004621 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003375 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004404 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003698 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009283 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005492 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005738 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003575 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007400 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.003437 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004400 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005332 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | -0.003348 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.004315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.003212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8655 % Double Excitation Contribution (+/-): 0.1244 % / 1.0102 % ||T1||/||T2|| : 9.3350 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 | | 0.699402 | | 7 2 | 1 1 | 10 | | -0.699402 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.025591 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.035553 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.025591 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.035553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7858 % Double Excitation Contribution (+/-): 0.6665 % / 97.5476 % ||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 | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.041784 | | 8 1 | 1 3 | 7 | | -0.119999 | | 8 1 | 3 3 | 9 | | -0.027771 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.683310 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.683309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.026727 Printed all double excitations greater than 0.198206 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= 0.616366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107369 2.921654 2 0.137317 3.736590 3 0.622714 16.944906 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= 0.622714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107115 2.914754 2 0.137044 3.729156 3 0.622397 16.936289 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= 0.622397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107128 2.915096 2 0.137057 3.729517 3 0.622413 16.936710 Converged root to diff. -0.000015 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.599846658621189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3511 % Double Excitation Contribution (+/-): 0.1050 % / 0.5439 % ||T1||/||T2|| : 12.3735 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 | | 0.699546 | | 7 2 | 1 1 | 10 | | 0.699546 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005007 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005007 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006647 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004084 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006647 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004084 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007347 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005678 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.004644 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.005564 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005451 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.005564 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005451 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013323 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006906 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003856 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006546 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013323 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003911 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006906 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005678 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004644 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007347 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003856 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003707 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003707 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012449 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004227 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003953 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005055 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003500 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004204 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003674 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003704 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004015 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003440 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007406 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004303 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003891 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003870 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006184 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005478 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005747 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015670 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004079 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003791 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.003958 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003505 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004183 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003495 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003543 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005535 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003290 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003309 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004053 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004279 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004273 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003717 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012654 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003953 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005055 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003500 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012449 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004227 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004303 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004204 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003674 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003704 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004015 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003440 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007406 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003891 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003870 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003309 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006184 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003791 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.003958 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003505 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003495 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005478 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004053 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004183 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.005535 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003290 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012654 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004279 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005747 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015670 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004079 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003543 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004273 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003717 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005783 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006670 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003841 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003446 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004857 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004381 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005313 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | -0.003340 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005488 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004395 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004081 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005417 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003472 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007398 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003694 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009267 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003716 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003422 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.004322 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006546 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003841 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003911 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003446 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005783 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006670 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004857 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004081 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003716 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004395 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003694 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009267 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005488 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005417 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003472 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007398 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.003422 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004381 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005313 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | -0.003340 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.004322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.003222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8667 % Double Excitation Contribution (+/-): 0.1227 % / 1.0106 % ||T1||/||T2|| : 9.3400 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 | | 0.699256 | | 7 2 | 1 1 | 10 | | -0.699256 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.025190 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.035236 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.025190 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.035236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8332 % Double Excitation Contribution (+/-): 0.6639 % / 97.5029 % ||T1||/||T2|| : 0.1367 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 | | 0.042735 | | 8 1 | 1 3 | 7 | | -0.121462 | | 8 1 | 3 3 | 9 | | -0.027896 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682908 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.027079 Printed all double excitations greater than 0.198158 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= 0.137057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120811 3.287443 2 0.152027 4.136855 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= 0.152027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120518 3.279459 2 0.151695 4.127840 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= 0.151695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120524 3.279633 2 0.151702 4.128029 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.070557031817685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3416 % Double Excitation Contribution (+/-): 0.1007 % / 0.5577 % ||T1||/||T2|| : 12.2831 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 | | 0.699066 | | 7 2 | 1 1 | 10 | | 0.699066 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005156 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005156 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006777 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004178 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006777 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004178 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007346 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006831 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005411 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.005890 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005647 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.005890 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005647 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014243 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007551 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003424 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003944 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005879 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014243 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003677 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007551 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003424 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006831 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005411 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007346 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003944 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003787 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003787 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012397 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004227 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003927 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005051 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003511 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004210 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003663 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003617 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004018 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003421 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007425 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004301 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003920 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003839 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006354 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005553 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004695 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015507 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004058 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003840 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004005 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003522 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004184 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003474 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005517 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003312 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003314 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004047 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004279 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004286 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003733 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012590 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003927 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005051 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003511 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012397 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004227 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004301 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004210 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003663 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003617 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004018 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003421 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007425 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003920 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003839 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003314 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006354 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003840 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004005 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003522 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003474 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005553 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004047 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004184 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.005517 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003312 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012590 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004279 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004695 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015507 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004058 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004286 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003733 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005773 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006657 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005142 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004220 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004830 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004314 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005243 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | -0.003314 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005434 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004354 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004582 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007375 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003678 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009162 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004507 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003373 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.004334 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005879 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005142 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003677 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004220 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005773 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006657 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004830 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004507 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004354 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003678 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009162 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005434 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004582 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007375 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.003373 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004314 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005243 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | -0.003314 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.004334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8760 % Double Excitation Contribution (+/-): 0.1184 % / 1.0055 % ||T1||/||T2|| : 9.3793 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 | | 0.698875 | | 7 2 | 1 1 | 10 | | -0.698875 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.023958 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.034182 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.023958 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.034182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198873 Printed all double excitations greater than 0.021203 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121132 3.296164 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121121 3.295857 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.101138809542761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3412 % Double Excitation Contribution (+/-): 0.1005 % / 0.5583 % ||T1||/||T2|| : 12.2795 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 | | 0.699045 | | 7 2 | 1 1 | 10 | | 0.699045 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005163 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005163 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006783 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004183 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006783 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004183 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007343 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006877 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005446 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.005904 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005658 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.005904 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005658 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014277 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007580 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003436 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003945 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005852 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014277 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003669 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007580 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003436 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006877 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005446 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007343 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003945 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003792 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003792 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012394 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004226 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003925 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.005051 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003511 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004210 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003661 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003614 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.004018 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003419 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007426 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004301 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003920 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003837 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006362 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005554 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004652 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015496 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004055 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003843 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004008 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003522 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004184 | | 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003473 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005516 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003312 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003314 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004046 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004279 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004287 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003733 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012586 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003925 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.005051 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003511 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012394 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004226 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004301 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004210 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003661 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003614 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.004018 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003419 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007426 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003920 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003837 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003314 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006362 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003843 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004008 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003522 | | 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003473 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005554 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004046 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004184 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.005516 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003312 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012586 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004279 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004652 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015496 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004055 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004287 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003733 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005773 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006656 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005194 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004253 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004830 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004310 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005239 | | 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | -0.003312 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005428 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004351 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004549 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007373 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003678 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009152 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004541 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003372 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.004334 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005852 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005194 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003669 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004253 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005773 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006656 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004830 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004541 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004351 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003678 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009152 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005428 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004549 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007373 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.003372 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004310 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005239 | | 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | -0.003312 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.004334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003247 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6748259918 Total MP2 energy: -109.2576108897 Total CC2 energy: -109.2957938164 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6293529 | 17.12556 | 138126.988 | 91.97 | | ^1Ag | 2 | 0.6509376 | 17.71291 | 142864.279 | 86.11 | | ^1Ag | 3 | 0.7362648 | 20.03478 | 161591.444 | 71.95 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5909116 | 16.07952 | 129690.097 | 96.35 | | ^3Ag | 2 | 0.6172290 | 16.79566 | 135466.105 | 96.90 | | ^3Ag | 3 | 0.7270273 | 19.78342 | 159564.037 | 94.94 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4573724 | 12.44574 | 100381.640 | 81.31 | | ^1B3u | 2 | 0.6599371 | 17.95780 | 144839.453 | 95.35 | | ^1B3u | 3 | 0.7434631 | 20.23066 | 163171.283 | 90.09 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3899559 | 10.61124 | 85585.421 | 95.96 | | ^3B3u | 2 | 0.6368257 | 17.32891 | 139767.090 | 98.60 | | ^3B3u | 3 | 0.7302085 | 19.86998 | 160262.247 | 95.47 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4573723 | 12.44573 | 100381.619 | 81.31 | | ^1B2u | 2 | 0.6599368 | 17.95779 | 144839.378 | 95.35 | | ^1B2u | 3 | 0.7434619 | 20.23063 | 163171.035 | 90.09 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3899568 | 10.61126 | 85585.616 | 95.96 | | ^3B2u | 2 | 0.6368253 | 17.32890 | 139767.002 | 98.60 | | ^3B2u | 3 | 0.7302066 | 19.86993 | 160261.833 | 95.47 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7399621 | 20.13539 | 162402.899 | 74.07 | | ^1B1g | 2 | 0.7479746 | 20.35343 | 164161.458 | 75.76 | | ^1B1g | 3 | 0.9517849 | 25.89938 | 208892.635 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7395327 | 20.12371 | 162308.655 | 93.50 | | ^3B1g | 2 | 0.7471832 | 20.33189 | 163987.762 | 91.96 | | ^3B1g | 3 | 0.9522100 | 25.91095 | 208985.940 | 0.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2709821 | 7.37380 | 59473.690 | 97.03 | | ^1B1u | 2 | 0.3672044 | 9.99214 | 80592.055 | 96.18 | | ^1B1u | 3 | 0.5455260 | 14.84452 | 119729.120 | 93.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1538341 | 4.18604 | 33762.677 | 99.34 | | ^3B1u | 2 | 0.2001868 | 5.44736 | 43935.929 | 99.30 | | ^3B1u | 3 | 0.3954521 | 10.76080 | 86791.695 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2360099 | 6.42216 | 51798.185 | 93.88 | | ^1B2g | 2 | 0.4739960 | 12.89809 | 104030.086 | 97.28 | | ^1B2g | 3 | 0.7189964 | 19.56489 | 157801.467 | 82.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2003984 | 5.45312 | 43982.360 | 98.32 | | ^3B2g | 2 | 0.4275042 | 11.63298 | 93826.315 | 99.25 | | ^3B2g | 3 | 0.7016074 | 19.09171 | 153985.015 | 96.61 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2360099 | 6.42216 | 51798.185 | 93.88 | | ^1B3g | 2 | 0.4739960 | 12.89809 | 104030.086 | 97.28 | | ^1B3g | 3 | 0.7189964 | 19.56489 | 157801.467 | 82.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2003984 | 5.45312 | 43982.360 | 98.32 | | ^3B3g | 2 | 0.4275042 | 11.63298 | 93826.315 | 99.25 | | ^3B3g | 3 | 0.7016074 | 19.09171 | 153985.015 | 96.61 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2421002 | 6.58788 | 53134.851 | 97.55 | | ^1Au | 2 | 0.2709822 | 7.37380 | 59473.718 | 97.03 | | ^1Au | 3 | 0.8801700 | 23.95064 | 193174.981 | 91.87 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2001859 | 5.44733 | 43935.717 | 99.30 | | ^3Au | 2 | 0.2388482 | 6.49939 | 52421.117 | 99.08 | | ^3Au | 3 | 0.8752409 | 23.81652 | 192093.162 | 97.86 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6664409458 2 ^1Ag -108.6448562603 3 ^1Ag -108.5595290171 1 ^3Ag -108.7048822489 2 ^3Ag -108.6785648192 3 ^3Ag -108.5687665625 1 ^1B3u -108.8384214067 2 ^1B3u -108.6358567042 3 ^1B3u -108.5523307391 1 ^3B3u -108.9058379403 2 ^3B3u -108.6589680932 3 ^3B3u -108.5655852848 1 ^1B2u -108.8384215033 2 ^1B2u -108.6358570481 3 ^1B2u -108.5523318718 1 ^3B2u -108.9058370516 2 ^3B2u -108.6589684905 3 ^3B2u -108.5655871702 1 ^1B1g -108.5558317560 2 ^1B1g -108.5478191693 3 ^1B1g -108.3440089324 1 ^3B1g -108.5562611631 2 ^3B1g -108.5486105875 3 ^3B1g -108.3435838016 1 ^1B1u -109.0248117422 2 ^1B1u -108.9285893919 3 ^1B1u -108.7502678012 1 ^3B1u -109.1419597392 2 ^3B1u -109.0956069906 3 ^3B1u -108.9003417552 1 ^1B2g -109.0597839184 2 ^1B2g -108.8217978647 3 ^1B2g -108.5767974223 1 ^3B2g -109.0953954370 2 ^3B2g -108.8682896647 3 ^3B2g -108.5941864564 1 ^1B3g -109.0597839184 2 ^1B3g -108.8217978647 3 ^1B3g -108.5767974223 1 ^3B3g -109.0953954370 2 ^3B3g -108.8682896647 3 ^3B3g -108.5941864564 1 ^1Au -109.0536936189 2 ^1Au -109.0248116172 3 ^1Au -108.4156238331 1 ^3Au -109.0956079600 2 ^3Au -109.0569456329 3 ^3Au -108.4205529636 Total SCF energy: -108.6748259918 Total RSTAR energy: -109.2957938164 Total CCSD energy: -109.1737260639 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3163447 | 8.60818 | 69429.630 | 0.99 | | ^1Ag | 2 | 0.3777140 | 10.27812 | 82898.644 | 0.03 | | ^1Ag | 3 | 0.4546873 | 12.37267 | 99792.323 | 6.71 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5071455 | 13.80013 | 111305.573 | 10.19 | | ^3Ag | 2 | 0.5659839 | 15.40120 | 124219.102 | 54.82 | | ^3Ag | 3 | 0.6030808 | 16.41066 | 132360.929 | 94.34 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3912107 | 10.64539 | 85860.827 | 35.66 | | ^1B3u | 2 | 0.4995019 | 13.59214 | 109627.993 | 33.79 | | ^1B3u | 3 | 0.5253994 | 14.29684 | 115311.834 | 33.72 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3711118 | 10.09847 | 81449.621 | 89.61 | | ^3B3u | 2 | 0.3836419 | 10.43943 | 84199.661 | 6.13 | | ^3B3u | 3 | 0.4478190 | 12.18578 | 98284.917 | 32.39 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3912103 | 10.64537 | 85860.744 | 35.65 | | ^1B2u | 2 | 0.4610112 | 12.54475 | 101180.270 | 0.06 | | ^1B2u | 3 | 0.4995018 | 13.59214 | 109627.982 | 33.79 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3711118 | 10.09847 | 81449.621 | 89.61 | | ^3B2u | 2 | 0.3836419 | 10.43943 | 84199.661 | 6.13 | | ^3B2u | 3 | 0.4478190 | 12.18578 | 98284.916 | 32.39 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3777140 | 10.27812 | 82898.646 | 0.02 | | ^1B1g | 2 | 0.4546894 | 12.37273 | 99792.779 | 3.69 | | ^1B1g | 3 | 0.4567272 | 12.42818 | 100240.042 | 0.85 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3146695 | 8.56259 | 69061.961 | 0.23 | | ^3B1g | 2 | 0.3744051 | 10.18808 | 82172.424 | 0.85 | | ^3B1g | 3 | 0.4757833 | 12.94672 | 104422.365 | 10.30 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2015505 | 5.48447 | 44235.213 | 95.36 | | ^1B1u | 2 | 0.3314809 | 9.02005 | 72751.640 | 95.62 | | ^1B1u | 3 | 0.5880757 | 16.00235 | 129067.689 | 93.30 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0607395 | 1.65281 | 13330.777 | 99.42 | | ^3B1u | 2 | 0.1262588 | 3.43568 | 27710.600 | 99.32 | | ^3B1u | 3 | 0.3559197 | 9.68507 | 78115.351 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2015733 | 5.48509 | 44240.215 | 94.54 | | ^1B2g | 2 | 0.4068615 | 11.07126 | 89295.776 | 95.93 | | ^1B2g | 3 | 0.6188335 | 16.83932 | 135818.255 | 53.49 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1576284 | 4.28929 | 34595.437 | 98.79 | | ^3B2g | 2 | 0.3581105 | 9.74468 | 78596.170 | 99.08 | | ^3B2g | 3 | 0.6254854 | 17.02032 | 137278.169 | 80.11 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2015733 | 5.48509 | 44240.215 | 94.54 | | ^1B3g | 2 | 0.4068615 | 11.07126 | 89295.776 | 95.93 | | ^1B3g | 3 | 0.6188335 | 16.83932 | 135818.255 | 53.49 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1576284 | 4.28929 | 34595.437 | 98.79 | | ^3B3g | 2 | 0.3581105 | 9.74468 | 78596.170 | 99.08 | | ^3B3g | 3 | 0.6254854 | 17.02032 | 137278.169 | 80.11 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1788950 | 4.86798 | 39262.920 | 96.83 | | ^1Au | 2 | 0.2015505 | 5.48447 | 44235.231 | 95.36 | | ^1Au | 3 | 0.8243524 | 22.43177 | 180924.427 | 80.43 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1262585 | 3.43567 | 27710.543 | 99.32 | | ^3Au | 2 | 0.1648794 | 4.48660 | 36186.856 | 98.90 | | ^3Au | 3 | 0.7367615 | 20.04830 | 161700.468 | 3.39 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8573813924 2 ^1Ag -108.7960120481 3 ^1Ag -108.7190387804 1 ^3Ag -108.6665805544 2 ^3Ag -108.6077421839 3 ^3Ag -108.5706452928 1 ^1B3u -108.7825153462 2 ^1B3u -108.6742241702 3 ^1B3u -108.6483266853 1 ^3B3u -108.8026142823 2 ^3B3u -108.7900841752 3 ^3B3u -108.7259070292 1 ^1B2u -108.7825157259 2 ^1B2u -108.7127148274 3 ^1B2u -108.6742242221 1 ^3B2u -108.8026142821 2 ^3B2u -108.7900841761 3 ^3B2u -108.7259070302 1 ^1B1g -108.7960120370 2 ^1B1g -108.7190367040 3 ^1B1g -108.7169988235 1 ^3B1g -108.8590566123 2 ^3B1g -108.7993209497 3 ^3B1g -108.6979427566 1 ^1B1u -108.9721755998 2 ^1B1u -108.8422451981 3 ^1B1u -108.5856503965 1 ^3B1u -109.1129865748 2 ^3B1u -109.0474672803 3 ^3B1u -108.8178063338 1 ^1B2g -108.9721528095 2 ^1B2g -108.7668645676 3 ^1B2g -108.5548925553 1 ^3B2g -109.0160976538 2 ^3B2g -108.8156155616 3 ^3B2g -108.5482406977 1 ^1B3g -108.9721528095 2 ^1B3g -108.7668645676 3 ^1B3g -108.5548925553 1 ^3B3g -109.0160976538 2 ^3B3g -108.8156155616 3 ^3B3g -108.5482406977 1 ^1Au -108.9948310343 2 ^1Au -108.9721755192 3 ^1Au -108.3493737125 1 ^3Au -109.0474675404 2 ^3Au -109.0088466144 3 ^3Au -108.4369645165 Total SCF energy: -108.6748259918 Total RSTAR energy: -109.1737260639 Total CC3 energy: -109.2222593212 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2468455 | 6.71701 | 54176.321 | 0.72 | | ^1Ag | 2 | 0.3157707 | 8.59256 | 69303.665 | 0.02 | | ^1Ag | 3 | 0.3746997 | 10.19610 | 82237.082 | 0.37 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4168688 | 11.34358 | 91492.135 | 3.02 | | ^3Ag | 2 | 0.4784599 | 13.01956 | 105009.803 | 14.24 | | ^3Ag | 3 | 0.5836809 | 15.88277 | 128103.152 | 92.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3158399 | 8.59444 | 69318.846 | 13.31 | | ^1B3u | 2 | 0.3729290 | 10.14791 | 81848.454 | 0.04 | | ^1B3u | 3 | 0.4168586 | 11.34330 | 91489.889 | 3.50 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2926941 | 7.96461 | 64238.927 | 3.14 | | ^3B3u | 2 | 0.3222075 | 8.76771 | 70716.378 | 41.07 | | ^3B3u | 3 | 0.3454332 | 9.39972 | 75813.828 | 0.24 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3158399 | 8.59444 | 69318.846 | 13.31 | | ^1B2u | 2 | 0.3729290 | 10.14791 | 81848.454 | 0.04 | | ^1B2u | 3 | 0.4168575 | 11.34327 | 91489.643 | 3.49 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2926942 | 7.96461 | 64238.941 | 3.13 | | ^3B2u | 2 | 0.3221954 | 8.76738 | 70713.717 | 41.06 | | ^3B2u | 3 | 0.3861332 | 10.50722 | 84746.442 | 58.60 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3157707 | 8.59256 | 69303.659 | 0.02 | | ^1B1g | 2 | 0.3746960 | 10.19600 | 82236.263 | 0.20 | | ^1B1g | 3 | 0.3868192 | 10.52589 | 84896.996 | 1.75 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2492376 | 6.78210 | 54701.328 | 0.21 | | ^3B1g | 2 | 0.3009313 | 8.18876 | 66046.777 | 0.61 | | ^3B1g | 3 | 0.3981489 | 10.83418 | 87383.585 | 3.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1819576 | 4.95132 | 39935.086 | 95.93 | | ^1B1u | 2 | 0.2636350 | 7.17387 | 57861.200 | 96.33 | | ^1B1u | 3 | 0.5078320 | 13.81881 | 111456.235 | 92.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0670933 | 1.82570 | 14725.272 | 99.37 | | ^3B1u | 2 | 0.1211198 | 3.29584 | 26582.730 | 99.34 | | ^3B1u | 3 | 0.3486094 | 9.48614 | 76510.916 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1919721 | 5.22383 | 42133.009 | 94.08 | | ^1B2g | 2 | 0.3870504 | 10.53218 | 84947.744 | 95.39 | | ^1B2g | 3 | 0.5511870 | 14.99856 | 120971.559 | 35.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1515022 | 4.12259 | 33250.895 | 98.70 | | ^3B2g | 2 | 0.3449779 | 9.38733 | 75713.903 | 98.98 | | ^3B2g | 3 | 0.5425819 | 14.76440 | 119082.954 | 18.21 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1919721 | 5.22383 | 42133.009 | 94.08 | | ^1B3g | 2 | 0.3870504 | 10.53218 | 84947.744 | 95.39 | | ^1B3g | 3 | 0.5511870 | 14.99856 | 120971.559 | 35.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1515022 | 4.12259 | 33250.895 | 98.70 | | ^3B3g | 2 | 0.3449779 | 9.38733 | 75713.903 | 98.98 | | ^3B3g | 3 | 0.5425819 | 14.76440 | 119082.954 | 18.21 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1620898 | 4.41069 | 35574.599 | 97.39 | | ^1Au | 2 | 0.1819578 | 4.95132 | 39935.112 | 95.93 | | ^1Au | 3 | 0.7636344 | 20.77955 | 167598.376 | 0.93 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1211205 | 3.29586 | 26582.879 | 99.34 | | ^3Au | 2 | 0.1517023 | 4.12803 | 33294.804 | 98.88 | | ^3Au | 3 | 0.6224127 | 16.93671 | 136603.788 | 1.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9754138383 2 ^1Ag -108.9064885856 3 ^1Ag -108.8475596005 1 ^3Ag -108.8053904780 2 ^3Ag -108.7437994472 3 ^3Ag -108.6385784097 1 ^1B3u -108.9064194166 2 ^1B3u -108.8493303233 3 ^1B3u -108.8054007100 1 ^3B3u -108.9295652312 2 ^3B3u -108.9000517907 3 ^3B3u -108.8768261026 1 ^1B2u -108.9064194158 2 ^1B2u -108.8493303214 3 ^1B2u -108.8054018316 1 ^3B2u -108.9295651679 2 ^3B2u -108.9000639169 3 ^3B2u -108.8361261174 1 ^1B1g -108.9064886149 2 ^1B1g -108.8475633318 3 ^1B1g -108.8354401417 1 ^3B1g -108.9730217317 2 ^3B1g -108.9213280614 3 ^3B1g -108.8241104105 1 ^1B1u -109.0403016797 2 ^1B1u -108.9586242934 3 ^1B1u -108.7144273425 1 ^3B1u -109.1551660426 2 ^3B1u -109.1011394898 3 ^3B1u -108.8736499324 1 ^1B2g -109.0302872072 2 ^1B2g -108.8352089175 3 ^1B2g -108.6710723367 1 ^3B2g -109.0707570937 2 ^3B2g -108.8772813906 3 ^3B2g -108.6796774562 1 ^1B3g -109.0302872072 2 ^1B3g -108.8352089175 3 ^1B3g -108.6710723367 1 ^3B3g -109.0707570937 2 ^3B3g -108.8772813906 3 ^3B3g -108.6796774562 1 ^1Au -109.0601695198 2 ^1Au -109.0403015631 3 ^1Au -108.4586249253 1 ^3Au -109.1011388095 2 ^3Au -109.0705570318 3 ^3Au -108.5998466586 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12570.724 3269.071 Date and time (Linux) : Wed Oct 9 09:30:51 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 29 minutes 31 seconds Total wall time used in DALTON: 54 minutes 29 seconds Date and time (Linux) : Wed Oct 9 09:30:51 2019 Host name : nazare078.cluster