************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:33:17 2019 Host name : nazare086.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 2.200 ******************************************************************* *********** 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 1.10000000 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 1.1000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000 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: 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.489449 0.000000 1.000000 0.000000 IC 9.489449 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 53256.94 MHz ( 1.776460 cm-1) @ Nuclear repulsion energy : 22.272727272727 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 0.38 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.11 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 -15.693184 -1.339667 -0.490421 Huckel EHT eigenvalues for symmetry : 2 -0.636431 Huckel EHT eigenvalues for symmetry : 3 -0.636431 Huckel EHT eigenvalues for symmetry : 5 -15.688804 -0.821373 -0.244149 Huckel EHT eigenvalues for symmetry : 6 -0.380969 Huckel EHT eigenvalues for symmetry : 7 -0.380969 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:33:17 2019 Host name : nazare086.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 -108.668041288 2.65D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010425 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.948819071 4.98D-01 -2.81D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.001160 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.959336958 1.00D-01 -1.05D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.006178 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.960141973 2.16D-02 -8.05D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005481 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.960187316 3.36D-03 -4.53D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005654 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.960188524 3.05D-04 -1.21D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005637 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.960188530 2.34D-05 -6.53D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005640 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.960188530 2.89D-06 -4.66D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005640 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.960188530 4.22D-07 -8.24D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.960188530177 4.22D-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 -15.70560808 -1.42310901 -0.62654399 0.39729730 0.54934039 1.05180500 1.61080329 2.02133247 2.96107125 3.80973384 4.46849355 4.75952127 5.66296970 6.88137027 8.62440919 11.56106019 2 B3u -0.58603144 0.53661822 1.29614333 2.59787671 3.92608502 3.99028667 5.31969330 5.47015568 3 B2u -0.58603144 0.53661822 1.29614333 2.59787671 3.92608502 3.99028667 5.31969330 5.47015568 4 B1g 1.05180500 3.80973384 4.75952127 5 B1u -15.70314218 -0.79940273 0.40491501 0.71006592 0.96138294 1.48681741 1.83338143 2.16602748 4.52583457 4.75959345 4.88194004 5.17336756 6.26289697 10.22424411 12.05535098 17.78781820 6 B2g 0.12879023 0.69490659 1.91925834 3.05204718 4.39555773 4.89967631 6.02585087 6.59510737 7 B3g 0.12879023 0.69490659 1.91925834 3.05204718 4.39555773 4.89967631 6.02585087 6.59510737 8 Au 1.48681741 4.88194004 5.17336756 E(LUMO) : 0.12879023 au (symmetry 6) - E(HOMO) : -0.58603144 au (symmetry 2) ------------------------------------------ gap : 0.71482167 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.165 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.960188530177 @ Nuclear repulsion: 22.272727272727 @ Electronic energy: -131.232915802904 @ Final gradient norm: 0.000000421989 Date and time (Linux) : Wed Oct 9 08:33:17 2019 Host name : nazare086.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 0.7044 -0.0215 0.0098 0.0329 0.0441 0.0000 -0.2632 2 N :s -0.0088 0.6033 0.2651 -0.1829 0.1212 0.0000 -1.3976 3 N :s 0.0036 -0.0002 -0.0135 -0.5580 0.0375 -0.0000 0.8095 4 N :s 0.0001 -0.1193 0.1852 2.2002 0.0928 -0.0000 -1.3557 5 N :pz -0.0051 -0.3155 0.6949 -0.1465 -0.0400 -0.0000 0.2525 6 N :pz 0.0037 0.0503 -0.0511 -0.0632 -0.8987 0.0000 -0.8030 7 N :pz 0.0016 0.0840 -0.0797 -0.0565 1.2823 0.0000 0.7321 8 N :dxx 0.0006 -0.0029 0.0022 -0.0597 -0.0077 0.0043 0.1047 9 N :dyy 0.0006 -0.0029 0.0022 -0.0597 -0.0077 -0.0043 0.1047 10 N :dzz 0.0010 0.0124 -0.0126 -0.0711 0.0311 -0.0000 0.1162 11 N :dxx 0.0014 -0.0053 -0.0049 -0.4133 0.0424 -0.3090 0.8618 12 N :dyy 0.0014 -0.0053 -0.0049 -0.4133 0.0424 0.3090 0.8618 13 N :dzz 0.0012 0.0102 -0.0192 -0.4429 -0.0056 -0.0000 0.2283 14 N :fxxz -0.0002 0.0001 -0.0005 -0.0048 0.0595 0.0034 0.0375 15 N :fyyz -0.0002 0.0001 -0.0005 -0.0048 0.0595 -0.0034 0.0375 16 N :fzzz -0.0001 -0.0038 0.0028 0.0063 0.0637 -0.0000 0.0526 Orbital 8 9 10 11 12 13 1 N :s 0.5373 0.1799 0.0000 0.2201 -0.0000 -0.2397 2 N :s 2.4580 0.7588 0.0000 0.9193 -0.0000 -0.8016 3 N :s -0.4187 0.0999 -0.0000 -0.4640 0.0000 0.3404 4 N :s -0.0582 -0.5289 0.0000 0.2422 0.0000 0.0780 5 N :pz 0.9450 -2.5821 0.0000 -0.6924 0.0000 -0.1712 6 N :pz -1.7252 3.8911 0.0000 0.9604 -0.0000 3.9411 7 N :pz 0.4431 0.4588 0.0000 -0.1973 -0.0000 -0.5918 8 N :dxx -0.0738 -0.0160 0.0632 0.1344 -0.4068 0.0950 9 N :dyy -0.0738 -0.0160 -0.0632 0.1344 0.4068 0.0950 10 N :dzz -0.0503 -0.0110 0.0000 -0.5320 0.0000 -0.1253 11 N :dxx -0.2312 0.1095 -0.0806 -0.4039 0.1757 0.0521 12 N :dyy -0.2312 0.1095 0.0806 -0.4039 -0.1757 0.0521 13 N :dzz -0.8841 -0.2919 -0.0000 0.1325 0.0000 0.1953 14 N :fxxz 0.1007 -0.1908 -0.3093 -0.0950 -0.0514 -0.5429 15 N :fyyz 0.1007 -0.1908 0.3093 -0.0950 0.0514 -0.5429 16 N :fzzz 0.1118 -0.3417 -0.0000 -0.0326 0.0000 -0.6583 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6247 -0.0860 0.1029 -3.1132 -0.3264 -0.0000 -0.0153 2 N :px -0.0173 -1.0534 0.4164 4.7624 -0.0343 -0.0000 -0.8888 3 N :px -0.0172 0.8271 -0.1533 0.4248 0.1622 0.0000 0.1322 4 N :dxz -0.0171 0.0111 0.0061 0.0235 -0.4700 -0.0000 0.7153 5 N :dxz -0.0386 0.0625 0.6288 0.0693 0.2922 0.0000 -0.3890 6 N :fxxx 0.0002 0.0742 -0.0240 -0.3320 -0.0296 -0.1395 0.0477 7 N :fxyy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 0.4184 0.0477 8 N :fxzz 0.0062 0.0716 -0.0122 -0.3650 0.3122 0.0000 0.4085 Orbital 8 1 N :px -0.8811 2 N :px 4.6773 3 N :px -0.1932 4 N :dxz 0.0721 5 N :dxz -0.0185 6 N :fxxx -0.7102 7 N :fxyy -0.7102 8 N :fxzz -0.5254 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6247 -0.0860 0.1029 -3.1132 -0.3264 -0.0000 -0.0153 2 N :py -0.0173 -1.0534 0.4164 4.7624 -0.0343 0.0000 -0.8888 3 N :py -0.0172 0.8271 -0.1533 0.4248 0.1622 -0.0000 0.1322 4 N :dyz -0.0171 0.0111 0.0061 0.0235 -0.4700 0.0000 0.7153 5 N :dyz -0.0386 0.0625 0.6288 0.0693 0.2922 -0.0000 -0.3890 6 N :fxxy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 0.4184 0.0477 7 N :fyyy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 -0.1395 0.0477 8 N :fyzz 0.0062 0.0716 -0.0122 -0.3650 0.3122 -0.0000 0.4085 Orbital 8 1 N :py -0.8811 2 N :py 4.6773 3 N :py -0.1932 4 N :dyz 0.0721 5 N :dyz -0.0185 6 N :fxxy -0.7102 7 N :fyyy -0.7102 8 N :fyzz -0.5254 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0086 -0.1264 0.8136 2 N :dxy 0.6180 0.1611 -0.3515 3 N :fxyz -0.0067 0.6185 0.1029 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7039 0.0026 0.0334 -0.0282 -0.0004 0.0000 -0.0842 2 N :s -0.0119 0.6635 0.4405 -0.1073 -0.4542 0.0000 -0.6964 3 N :s 0.0035 0.0089 0.1629 -0.8886 -0.4906 0.0000 1.2829 4 N :s -0.0022 0.0220 3.5212 11.0709 9.5142 -0.0000 -3.0147 5 N :pz -0.0046 0.3090 -0.0478 -0.3672 0.7466 -0.0000 -0.8100 6 N :pz 0.0073 -0.0274 -0.1156 -0.4707 -0.4657 0.0000 -0.8257 7 N :pz 0.0028 -0.0281 -2.7401 -3.5262 -4.1462 0.0000 0.2153 8 N :dxx 0.0007 0.0022 0.0240 -0.0849 -0.0544 -0.0093 0.1422 9 N :dyy 0.0007 0.0022 0.0240 -0.0849 -0.0544 0.0093 0.1422 10 N :dzz 0.0011 -0.0010 0.0099 -0.0735 -0.0103 -0.0000 0.1225 11 N :dxx 0.0015 0.0061 0.0685 -0.7004 -0.5233 0.4349 0.8616 12 N :dyy 0.0015 0.0061 0.0685 -0.7004 -0.5233 -0.4349 0.8616 13 N :dzz 0.0006 0.0008 0.3128 -0.5132 0.1680 -0.0000 1.6314 14 N :fxxz -0.0003 0.0012 -0.0095 0.0261 0.0136 0.0004 -0.0231 15 N :fyyz -0.0003 0.0012 -0.0095 0.0261 0.0136 -0.0004 -0.0231 16 N :fzzz -0.0004 0.0012 -0.0259 -0.0155 -0.0516 -0.0000 -0.0458 Orbital 8 9 10 11 12 1 N :s 0.3950 0.0021 0.0074 0.0000 0.0000 2 N :s 2.0340 0.2974 0.0946 0.0000 0.0000 3 N :s -0.7444 1.0591 -0.2001 0.0000 0.0000 4 N :s 8.2432 1.3011 1.6855 -0.0000 -0.0000 5 N :pz -0.8582 1.4827 -1.6282 -0.0000 -0.0000 6 N :pz -0.1323 -2.7663 2.2479 0.0000 0.0000 7 N :pz -2.9449 -1.7187 -0.0942 0.0000 0.0000 8 N :dxx -0.0814 0.1993 0.0585 -0.4190 0.0372 9 N :dyy -0.0814 0.1993 0.0585 0.4190 -0.0372 10 N :dzz -0.0860 0.0429 -0.0207 -0.0000 -0.0000 11 N :dxx -1.0170 0.2090 -0.3149 0.2502 -0.1599 12 N :dyy -1.0170 0.2090 -0.3149 -0.2502 0.1599 13 N :dzz 0.0949 1.4973 -0.1361 -0.0000 -0.0000 14 N :fxxz -0.0448 -0.0920 0.1712 0.0221 0.4447 15 N :fyyz -0.0448 -0.0920 0.1712 -0.0221 -0.4447 16 N :fzzz -0.0648 -0.2852 -0.3551 -0.0000 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6817 -0.2766 -0.6081 -3.2215 -0.0000 -0.2952 -1.6989 2 N :px -0.1211 -0.9976 0.2059 5.2847 0.0000 -0.0983 6.6900 3 N :px 0.4358 1.6500 -0.7818 0.3680 -0.0000 0.7143 -0.1563 4 N :dxz 0.0113 0.0132 -0.0348 0.0027 -0.0000 0.6814 0.3202 5 N :dxz 0.0041 -0.1625 1.5466 -0.5874 0.0000 -1.2440 -0.6391 6 N :fxxx 0.0099 0.0635 -0.0316 -0.3094 -0.1498 0.0734 -0.8099 7 N :fxyy 0.0099 0.0635 -0.0316 -0.3094 0.4493 0.0734 -0.8099 8 N :fxzz 0.0091 0.0864 -0.0962 -0.4023 -0.0000 0.4916 -0.7588 Orbital 8 1 N :px 1.2154 2 N :px -3.1282 3 N :px -0.4323 4 N :dxz 0.4753 5 N :dxz 1.1671 6 N :fxxx 0.3557 7 N :fxyy 0.3557 8 N :fxzz -0.5879 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6817 -0.2766 -0.6081 -3.2215 -0.0000 -0.2952 -1.6989 2 N :py -0.1211 -0.9976 0.2059 5.2847 -0.0000 -0.0983 6.6900 3 N :py 0.4358 1.6500 -0.7818 0.3680 -0.0000 0.7143 -0.1563 4 N :dyz 0.0113 0.0132 -0.0348 0.0027 -0.0000 0.6814 0.3202 5 N :dyz 0.0041 -0.1625 1.5466 -0.5874 0.0000 -1.2440 -0.6391 6 N :fxxy 0.0099 0.0635 -0.0316 -0.3094 0.4493 0.0734 -0.8099 7 N :fyyy 0.0099 0.0635 -0.0316 -0.3094 -0.1498 0.0734 -0.8099 8 N :fyzz 0.0091 0.0864 -0.0962 -0.4023 0.0000 0.4916 -0.7588 Orbital 8 1 N :py 1.2154 2 N :py -3.1282 3 N :py -0.4323 4 N :dyz 0.4753 5 N :dyz 1.1671 6 N :fxxy 0.3557 7 N :fyyy 0.3557 8 N :fyzz -0.5879 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0186 -0.8379 0.0743 2 N :dxy 0.8698 0.5004 -0.3198 3 N :fxyz 0.0007 0.0441 0.8893 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 08:33:17 2019 Host name : nazare086.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 : -109.3855299495016880 Iter. 1: Coupled cluster CC2 energy : -109.3851398508836041 Iter. 2: Coupled cluster CC2 energy : -109.3933595680936151 Iter. 3: Coupled cluster CC2 energy : -109.3948602117813778 Iter. 4: Coupled cluster CC2 energy : -109.3947754262815408 Iter. 5: Coupled cluster CC2 energy : -109.3947763844169572 Iter. 6: Coupled cluster CC2 energy : -109.3947796147750040 Iter. 7: Coupled cluster CC2 energy : -109.3947795342191824 Iter. 8: Coupled cluster CC2 energy : -109.3947794251114374 Iter. 9: Coupled cluster CC2 energy : -109.3947794072139033 Iter. 10: Coupled cluster CC2 energy : -109.3947794117716228 CC2 energy converged to within 0.10D-07 is -109.394779411772 Final 2-norm of the CC vector function: 1.40602597D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9601885302 Total MP2 energy: -109.3855299495 Total CC2 energy: -109.3947794118 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13845 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6610874625 17.9891049380 2 0.7871644239 21.4198335741 3 0.8031253762 21.8541531809 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.733691949288371 @@ 1 2 -108.607614987909443 @@ 1 3 -108.591654035557937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3033 % Double Excitation Contribution : 5.6967 % ||T1||/||T2|| : 4.0687 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 | | 0.962056 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.106558 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.106558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.194220 Printed all double excitations greater than 0.047735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9906 % Double Excitation Contribution : 4.0094 % ||T1||/||T2|| : 4.8930 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 | | 0.707001 | | 2 2 | 1 1 | 40 | | -0.395361 | | 3 3 | 1 1 | 47 | | -0.395361 | | 5 5 | 1 2 | 68 | | -0.377569 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.062111 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.062111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195950 Printed all double excitations greater than 0.040047 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7106 % Double Excitation Contribution : 9.2894 % ||T1||/||T2|| : 3.1249 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 | | -0.495365 | | 5 5 | 1 2 | 68 | | -0.797941 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.139185 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.139185 | | 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.084272 | | 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.084272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.190484 Printed all double excitations greater than 0.060957 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6197669063 16.8647154081 2 0.7477826764 20.3482017123 3 0.7764314461 21.1277743938 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.775012505466648 @@ 1 2 -108.646996735399711 @@ 1 3 -108.618347965623428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2725 % Double Excitation Contribution (+/-): 0.6034 % / 1.1241 % ||T1||/||T2|| : 7.5424 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 | | 0.968758 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.036719 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.036719 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.049211 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.049211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198265 Printed all double excitations greater than 0.026287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8527 % Double Excitation Contribution (+/-): 0.3954 % / 0.7520 % ||T1||/||T2|| : 9.2821 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 | | -0.617461 | | 2 2 | 1 1 | 40 | | -0.325920 | | 3 3 | 1 1 | 47 | | -0.325920 | | 5 5 | 1 2 | 68 | | 0.599981 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.026137 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.026137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021423 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7715 % Double Excitation Contribution (+/-): 0.4702 % / 0.7583 % ||T1||/||T2|| : 8.9664 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 | | -0.584852 | | 2 2 | 1 1 | 40 | | 0.560027 | | 3 3 | 1 1 | 47 | | 0.560027 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | 0.024448 | | 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | 0.024448 | | 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.027050 | | 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.027050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022168 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5041845652 13.7195599171 2 0.7006538119 19.0657600736 3 0.7567624479 20.5925537252 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.890594846544403 @@ 2 2 -108.694125599879882 @@ 2 3 -108.638016963880801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5449 % Double Excitation Contribution : 8.4551 % ||T1||/||T2|| : 3.2905 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 | | 0.943213 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.165872 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.132921 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.066981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8900 % Double Excitation Contribution : 3.1100 % ||T1||/||T2|| : 5.5816 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 | | 0.980839 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.069681 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.049588 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.037883 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.041885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.035270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3891 % Double Excitation Contribution : 5.6109 % ||T1||/||T2|| : 4.1015 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 | | -0.966819 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.048438 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.059926 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.049824 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.097490 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.097110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194308 Printed all double excitations greater than 0.047374 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4110654316 11.1856593940 2 0.6742976437 18.3485722546 3 0.7493449654 20.3907137605 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.983713980196541 @@ 2 2 -108.720481768072105 @@ 2 3 -108.645434446328679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2339 % Double Excitation Contribution (+/-): 0.4552 % / 1.3109 % ||T1||/||T2|| : 7.4580 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 | | 0.973992 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.044075 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.043899 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.059227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0701 % Double Excitation Contribution (+/-): 0.2962 % / 0.6338 % ||T1||/||T2|| : 10.3215 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 | | 0.963264 | | 2 1 | 1 3 | 15 | | 0.211991 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.019933 | | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023716 | | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.019662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0737 % Double Excitation Contribution (+/-): 0.5697 % / 1.3566 % ||T1||/||T2|| : 7.1354 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 | | 0.210388 | | 2 1 | 1 3 | 15 | | -0.962511 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.033579 | | 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.035709 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.029271 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.046557 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.047428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198064 Printed all double excitations greater than 0.027758 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5041845652 13.7195599171 2 0.7006538119 19.0657600736 3 0.7567624479 20.5925537252 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.890594846544403 @@ 3 2 -108.694125599879882 @@ 3 3 -108.638016963880759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5449 % Double Excitation Contribution : 8.4551 % ||T1||/||T2|| : 3.2905 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 | | 0.943213 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.066981 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.132921 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.165872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8900 % Double Excitation Contribution : 3.1100 % ||T1||/||T2|| : 5.5816 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 | | 0.980839 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.049588 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.069681 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.037883 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.041885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196865 Printed all double excitations greater than 0.035270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3891 % Double Excitation Contribution : 5.6109 % ||T1||/||T2|| : 4.1015 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 | | -0.966819 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.048438 | | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.049824 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.059926 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.097110 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.097490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.194308 Printed all double excitations greater than 0.047374 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4110654316 11.1856593940 2 0.6742976437 18.3485722546 3 0.7493449654 20.3907137605 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.983713980196541 @@ 3 2 -108.720481768072105 @@ 3 3 -108.645434446328650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2339 % Double Excitation Contribution (+/-): 0.4552 % / 1.3109 % ||T1||/||T2|| : 7.4580 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 | | 0.973992 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.059227 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.044075 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.043899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0701 % Double Excitation Contribution (+/-): 0.2962 % / 0.6338 % ||T1||/||T2|| : 10.3215 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 | | 0.963264 | | 3 1 | 1 3 | 15 | | 0.211991 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023716 | | 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.019933 | | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.019662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0737 % Double Excitation Contribution (+/-): 0.5697 % / 1.3566 % ||T1||/||T2|| : 7.1354 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 | | 0.210388 | | 3 1 | 1 3 | 15 | | -0.962511 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.033579 | | 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.035709 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.029271 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.047428 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.046557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198064 Printed all double excitations greater than 0.027758 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8031515355 21.8548650115 2 0.8080634983 21.9885263180 3 1.2062150659 32.8227815967 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.591627876264710 @@ 4 2 -108.586715913482152 @@ 4 3 -108.188564345921080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0398 % Double Excitation Contribution : 3.9602 % ||T1||/||T2|| : 4.9246 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 | | 0.691794 | | 3 2 | 1 1 | 10 | | 0.691747 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.042146 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.050475 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.050479 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.042150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4015 % Double Excitation Contribution : 3.5985 % ||T1||/||T2|| : 5.1758 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 | | 0.693126 | | 3 2 | 1 1 | 10 | | -0.693112 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.042407 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.045373 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.045373 | | 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.042407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196369 Printed all double excitations greater than 0.037940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6370 % Double Excitation Contribution : 6.3630 % ||T1||/||T2|| : 3.8361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.967319 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.123059 | | 6 5 3 1 | 3 4 1 2 | 20 18 | 8730 | -0.055217 | | 4 5 5 1 | 3 4 1 2 | 28 18 | 8738 | -0.055217 | | 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.092690 | | 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.092690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.193532 Printed all double excitations greater than 0.050450 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7913873717 21.5347458293 2 0.8085095992 22.0006653420 3 1.2006325357 32.6708732247 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.603392040107735 @@ 4 2 -108.586269812544657 @@ 4 3 -108.194146876043860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0118 % Double Excitation Contribution (+/-): 0.1973 % / 0.7908 % ||T1||/||T2|| : 10.0098 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 | | 0.702273 | | 3 2 | 1 1 | 10 | | 0.702262 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.022656 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.022657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8606 % Double Excitation Contribution (+/-): 0.2046 % / 0.9349 % ||T1||/||T2|| : 9.3146 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 | | -0.701903 | | 3 2 | 1 1 | 10 | | 0.701923 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.025714 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.025714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3546 % Double Excitation Contribution (+/-): 0.5004 % / 1.1450 % ||T1||/||T2|| : 7.7315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.988617 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.035194 | | 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.035194 | | 6 5 3 1 | 3 4 1 2 | 20 18 | (-) 8730 | 0.026274 | | 4 5 5 1 | 3 4 1 2 | 28 18 | (-) 8738 | 0.026274 | | 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.046063 | | 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.046062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.025655 ******************************************************************************* -------------------------- 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 0.3633459964 9.8871475080 2 0.5485429185 14.9266121104 3 0.6682689831 18.1845240551 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.031433415415961 @@ 5 2 -108.846236493292977 @@ 5 3 -108.726510428659680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7179 % Double Excitation Contribution : 2.2821 % ||T1||/||T2|| : 6.5436 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 | | -0.690891 | | 7 3 | 1 1 | 51 | | 0.690891 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.033934 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.033934 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.032883 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.032014 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.032883 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.032014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2706 % Double Excitation Contribution : 2.7294 % ||T1||/||T2|| : 5.9697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.199803 | | 6 2 | 1 1 | 43 | | 0.649955 | | 7 3 | 1 1 | 51 | | 0.649955 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.034530 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.034530 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.034440 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.034440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4292 % Double Excitation Contribution : 5.5708 % ||T1||/||T2|| : 4.1171 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 | | 0.960900 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.061916 | | 1 1 5 1 | 4 4 1 3 | 62 30 | 2498 | 0.050225 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.099651 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.099651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194349 Printed all double excitations greater than 0.047205 ******************************************************************************* -------------------------- 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 0.2608284491 7.0975031404 2 0.3029730582 8.2443162920 3 0.6389595925 17.3869749653 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.133950962706535 @@ 5 2 -109.091806353571229 @@ 5 3 -108.755819819304591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4969 % Double Excitation Contribution (+/-): 0.1629 % / 0.3401 % ||T1||/||T2|| : 14.0632 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 | | 0.688510 | | 7 3 | 1 1 | 51 | | 0.688510 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003529 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004052 | | 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | 0.003243 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004315 | | 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | 0.003243 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004315 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.003529 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004052 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003801 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003801 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010262 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.005544 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003937 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003132 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004642 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003265 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012317 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.005361 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003910 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004272 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003713 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004545 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003239 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003265 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004272 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003713 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004545 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003090 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004723 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010262 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008917 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003256 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003132 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004652 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.002944 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003147 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010987 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.005544 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003648 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003937 | | 1 3 5 3 | 3 3 1 1 | 61 49 | (+) 4093 | 0.002953 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012317 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.005361 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003910 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003239 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004642 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003867 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003811 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003867 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003811 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009062 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003345 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009062 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003345 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005215 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004174 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003060 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003085 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003514 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003012 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004414 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005215 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004809 | | 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.003121 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005428 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003685 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.006236 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003227 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003381 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003304 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006209 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009024 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007864 | | 6 6 1 5 | 1 2 1 1 | 1 39 | (+) 8895 | -0.002999 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003685 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003852 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009024 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009062 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003345 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009062 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003345 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004174 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003060 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003085 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003514 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003012 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004414 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005215 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005215 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009024 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004809 | | 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | -0.003121 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005428 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.007864 | | 7 1 1 3 | 7 11 1 1 | 7 35 | (+) 11596 | -0.002999 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009024 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.003685 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003685 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.006236 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003227 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003381 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003304 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006209 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003852 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003265 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003265 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004723 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010987 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003648 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008917 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003256 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004652 | | 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.002944 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003090 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003147 | | 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 13140 | -0.002953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.002837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4683 % Double Excitation Contribution (+/-): 0.1292 % / 0.4025 % ||T1||/||T2|| : 13.6782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 43 | | 0.691959 | | 7 3 | 1 1 | 51 | | -0.691959 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003432 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004239 | | 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | 0.003028 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004567 | | 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | -0.003028 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004567 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.003432 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004239 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003715 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003715 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.004959 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013016 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003863 | | 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | -0.003469 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003153 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.010656 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003700 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005241 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004455 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003437 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.002970 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012603 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.005501 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003938 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004044 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004001 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004653 | | 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003377 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003424 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003463 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003795 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003437 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.003153 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004044 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.002970 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004001 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004653 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003463 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009544 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.004959 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.010656 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003497 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003700 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005241 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003424 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003795 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006833 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013016 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004291 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003863 | | 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | 0.003469 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.012603 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | 0.005501 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.003938 | | 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003377 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004455 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003478 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003729 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003478 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003729 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009057 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003360 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004086 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004352 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003170 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003092 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003567 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003042 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004444 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004922 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004981 | | 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.003087 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005565 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.004187 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003746 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003617 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003431 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003245 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.007015 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003054 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003742 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003464 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006714 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.008696 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003841 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003802 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004086 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009057 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003360 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004352 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003170 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003092 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003567 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003042 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.004444 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.004922 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003841 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003245 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.004981 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003431 | | 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | 0.003087 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005565 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.004187 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003746 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008696 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003617 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007015 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003054 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003742 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003464 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006714 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003802 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004662 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.004621 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.003686 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004374 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.004713 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004662 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.004621 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.009544 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.006833 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004291 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003497 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.003686 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004374 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.004713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.002917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2771 % Double Excitation Contribution (+/-): 0.5863 % / 1.1365 % ||T1||/||T2|| : 7.5527 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 | | 0.969988 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.048257 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.048257 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.035003 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.035003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026252 ******************************************************************************* -------------------------- 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 0.3189777711 8.6798266837 2 0.7343931476 19.9838540999 3 0.8886449541 24.1812592732 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.075801640677355 @@ 6 2 -108.660386264193221 @@ 6 3 -108.506134457635568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0837 % Double Excitation Contribution : 4.9163 % ||T1||/||T2|| : 4.3978 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 | | 0.961766 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.049309 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.047912 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.117296 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.095016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195022 Printed all double excitations greater than 0.044345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5321 % Double Excitation Contribution : 3.4679 % ||T1||/||T2|| : 5.2760 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 | | 0.970355 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | 0.037681 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | 0.050205 | | 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | 0.045056 | | 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.049995 | | 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.046251 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.055851 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.051745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196502 Printed all double excitations greater than 0.037244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1619 % Double Excitation Contribution : 9.8381 % ||T1||/||T2|| : 3.0273 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 | | -0.890974 | | 6 1 | 2 3 | 18 | | 0.282185 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 7 1 1 | 5 28 | 2273 | 0.087159 | | 5 1 1 2 | 9 12 1 1 | 9 33 | 2697 | 0.075602 | | 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | -0.139795 | | 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | -0.134869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.189907 Printed all double excitations greater than 0.062731 ******************************************************************************* -------------------------- 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 3 8.80889537D-01 4.68500410D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.27412163 2 0.71094022 3 0.88088954 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00468500 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2741450324 7.4598658059 2 0.7108978015 19.3445132117 3 0.8746269684 23.7998104762 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.120634379372859 @@ 6 2 -108.683881610232135 @@ 6 3 -108.520152443421367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7441 % Double Excitation Contribution (+/-): 0.3772 % / 0.8787 % ||T1||/||T2|| : 8.8672 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 | | 0.978479 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034824 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.046216 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.034693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0273 % Double Excitation Contribution (+/-): 0.2717 % / 0.7011 % ||T1||/||T2|| : 10.0897 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 | | 0.956658 | | 5 2 | 3 1 | 27 | | -0.216007 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | 0.020729 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.025543 | | 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.021550 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.024362 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.021400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6747 % Double Excitation Contribution (+/-): 0.3387 % / 0.9867 % ||T1||/||T2|| : 8.6286 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 | | -0.687225 | | 5 2 | 2 1 | 26 | | -0.230222 | | 6 1 | 2 3 | 18 | | -0.653972 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.026996 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.026738 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | -0.026079 | | 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | -0.024142 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.027301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023025 ******************************************************************************* -------------------------- 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 0.3189777711 8.6798266837 2 0.7343931476 19.9838540999 3 0.8886449541 24.1812592732 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.075801640677341 @@ 7 2 -108.660386264193235 @@ 7 3 -108.506134457635540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0837 % Double Excitation Contribution : 4.9163 % ||T1||/||T2|| : 4.3978 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 | | 0.961766 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.049309 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.047912 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.095016 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.117296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195022 Printed all double excitations greater than 0.044345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5321 % Double Excitation Contribution : 3.4679 % ||T1||/||T2|| : 5.2760 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 | | 0.970355 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | 0.045056 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | 0.037681 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | 0.050205 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.051745 | | 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.046251 | | 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.049995 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.055851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196502 Printed all double excitations greater than 0.037244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1619 % Double Excitation Contribution : 9.8381 % ||T1||/||T2|| : 3.0273 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 | | -0.890974 | | 7 1 | 2 3 | 18 | | 0.282185 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 4 1 1 | 5 28 | 2273 | 0.075602 | | 5 1 1 3 | 9 9 1 1 | 9 33 | 2697 | 0.087159 | | 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | -0.134869 | | 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | -0.139795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.189907 Printed all double excitations greater than 0.062731 ******************************************************************************* -------------------------- 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 3 8.80889537D-01 4.68500410D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.27412163 2 0.71094022 3 0.88088954 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00468500 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2741450319 7.4598657913 2 0.7108978053 19.3445133128 3 0.8746269621 23.7998103061 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.120634379906932 @@ 7 2 -108.683881606518426 @@ 7 3 -108.520152449671045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7441 % Double Excitation Contribution (+/-): 0.3772 % / 0.8787 % ||T1||/||T2|| : 8.8672 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 | | 0.978479 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.034693 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.046216 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0273 % Double Excitation Contribution (+/-): 0.2717 % / 0.7011 % ||T1||/||T2|| : 10.0897 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 | | 0.956658 | | 5 3 | 3 1 | 30 | | -0.216007 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | 0.020729 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.024362 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.021400 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.021550 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.025543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6747 % Double Excitation Contribution (+/-): 0.3386 % / 0.9867 % ||T1||/||T2|| : 8.6286 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 | | -0.687224 | | 5 3 | 2 1 | 29 | | -0.230222 | | 7 1 | 2 3 | 18 | | -0.653974 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.026738 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.026996 | | 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | -0.024142 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | -0.026078 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.027301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198670 Printed all double excitations greater than 0.023025 ******************************************************************************* -------------------------- 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 0.3414540475 9.2914372778 2 0.3633458668 9.8871439815 3 0.9563273186 26.0229900966 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.053325364227035 @@ 8 2 -109.031433545012490 @@ 8 3 -108.438452093184623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0898 % Double Excitation Contribution : 1.9102 % ||T1||/||T2|| : 7.1659 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 | | -0.690245 | | 7 2 | 1 1 | 10 | | 0.690252 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007390 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007390 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.006844 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.008608 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.006845 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.008608 | | 5 3 1 2 | 12 2 3 1 | 40 11 | 880 | 0.005904 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.009290 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.010569 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008005 | | 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | 0.006244 | | 6 3 2 2 | 5 2 1 1 | 47 11 | 887 | -0.005904 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.009290 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.009354 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.018830 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.018346 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.007369 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.007404 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.014915 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023048 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008659 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.007404 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.009569 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.011496 | | 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007027 | | 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | -0.006030 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.009354 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.014918 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023049 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008659 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.007404 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.018828 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.018346 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.007369 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.007404 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.009570 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.010569 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008005 | | 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | -0.006245 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.011496 | | 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007027 | | 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | 0.006030 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.007025 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007598 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.007025 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007598 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019094 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006865 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019094 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.006865 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009097 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.006041 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006388 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007273 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006254 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009200 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010866 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010866 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.006462 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006462 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.005771 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007013 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007013 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008329 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008329 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.007414 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.018678 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.005771 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007414 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007841 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018679 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019094 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.006865 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019094 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006865 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010866 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009097 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.006041 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006388 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007274 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006255 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009200 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010866 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.005771 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007013 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008329 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.005771 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006462 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.006462 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007013 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008329 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.018678 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018678 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007414 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.007414 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007840 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.009354 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006988 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.007404 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009714 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.006352 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.013307 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.005559 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.009326 | | 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005574 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.008526 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.006440 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.009569 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014234 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011690 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.007404 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008373 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.006352 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006988 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.009354 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.007404 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.008527 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011690 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.007403 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.009325 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014234 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.013307 | | 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005573 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.006440 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.009569 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.005559 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008373 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.005528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7179 % Double Excitation Contribution : 2.2821 % ||T1||/||T2|| : 6.5437 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 | | 0.690893 | | 7 2 | 1 1 | 10 | | 0.690890 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.032876 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.032013 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.032876 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.032013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1961 % Double Excitation Contribution : 4.8039 % ||T1||/||T2|| : 4.4516 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 | | 0.681399 | | 7 2 | 2 1 | 11 | | 0.681315 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.053182 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.063536 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.063528 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.053189 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.050220 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.050226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195137 Printed all double excitations greater than 0.043836 ******************************************************************************* -------------------------- 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 0.3029731839 8.2443197113 2 0.3398095608 9.2466885170 3 0.9466852506 25.7606160805 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.091806227911405 @@ 8 2 -109.054969850976804 @@ 8 3 -108.448094161154359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4684 % Double Excitation Contribution (+/-): 0.1291 % / 0.4025 % ||T1||/||T2|| : 13.6785 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 | | 0.691966 | | 7 2 | 1 1 | 10 | | 0.691954 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003715 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003715 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.003432 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004238 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.003432 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004238 | | 5 3 1 2 | 12 2 3 1 | 40 11 | (-) 880 | 0.003028 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004567 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005554 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003777 | | 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003105 | | 6 3 2 2 | 5 2 1 1 | 47 11 | (-) 887 | 0.003028 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004567 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003437 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007973 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.008458 | | 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.003754 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009590 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.010058 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004048 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004029 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003300 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003438 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009543 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009588 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.006833 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.010058 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004292 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004048 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007974 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.008458 | | 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.003754 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005554 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003497 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003777 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003105 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004029 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003300 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003478 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003729 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003478 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003729 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009056 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003360 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004086 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004350 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003169 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003091 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003567 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003042 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004443 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004923 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003245 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.007015 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004981 | | 6 1 1 3 | 4 2 2 1 | 12 26 | (+) 3823 | -0.003087 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005565 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003841 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003431 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004187 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003054 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003742 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003464 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.006714 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004373 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003745 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003617 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003802 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008696 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004086 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009057 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003360 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004923 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004351 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003170 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003091 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003567 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003042 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004444 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004981 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003430 | | 7 1 1 2 | 6 8 1 1 | 6 29 | (+) 6897 | -0.003087 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005565 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004187 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003245 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003746 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003841 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004373 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008696 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003617 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.007015 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003054 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003741 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003464 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006714 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003802 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004662 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004620 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003403 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.003686 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004001 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004653 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.002969 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004865 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004455 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005579 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003152 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.004713 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006864 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004111 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004044 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.002969 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009544 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.006833 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003403 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004291 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004661 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004620 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.003686 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005579 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004111 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004454 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006863 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003497 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004865 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003152 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004713 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004044 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004001 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.002917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2947 % Double Excitation Contribution (+/-): 0.1591 % / 0.5462 % ||T1||/||T2|| : 11.8653 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 | | 0.694407 | | 7 2 | 1 1 | 10 | | -0.694375 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003719 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003719 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.003444 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.004329 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.003445 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004329 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004671 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007340 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004019 | | 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003581 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004671 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004897 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004703 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.005891 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.009937 | | 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | -0.004079 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011093 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.010874 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003995 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (+) 1245 | -0.004579 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004811 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003761 | | 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003541 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004897 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004703 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.009819 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.011095 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | 0.008075 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.010874 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.004638 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | -0.003995 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005889 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.009937 | | 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004080 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (+) 1477 | 0.004578 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004810 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.007339 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.003916 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004019 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | 0.003581 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003762 | | 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003541 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003534 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003821 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003535 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003821 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.004296 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004296 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016076 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.009145 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.015973 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004563 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004133 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003364 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003657 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004625 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007190 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.005077 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005610 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004028 | | 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | 0.007025 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.003938 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.003434 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.006862 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004578 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.003556 | | 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.007025 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004029 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003941 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.004296 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.004295 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016076 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.015972 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004563 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004133 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | 0.003364 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.003657 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | 0.004625 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005077 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005610 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (+) 6965 | 0.003556 | | 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | -0.007025 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.004028 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004029 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004579 | | 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.007025 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.007190 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003939 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003434 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006863 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003941 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004897 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004703 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005163 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004178 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004878 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.005128 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004684 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.005894 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004810 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008706 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.004226 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004207 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009819 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.008075 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005163 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004638 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004897 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004703 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005895 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004226 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004684 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008706 | | 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003916 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005128 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004811 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004207 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004179 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.003359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7143 % Double Excitation Contribution (+/-): 0.2588 % / 1.0269 % ||T1||/||T2|| : 8.7623 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 | | 0.689400 | | 7 2 | 2 1 | 11 | | 0.689279 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.027039 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.027029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022678 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 : -109.3947794117716228 Iter. 1: Coupled cluster CCSD energy : -109.3609017230458846 Iter. 2: Coupled cluster CCSD energy : -109.3735626661617033 Iter. 3: Coupled cluster CCSD energy : -109.3762340209038371 Iter. 4: Coupled cluster CCSD energy : -109.3771819954646247 Iter. 5: Coupled cluster CCSD energy : -109.3773316244658105 Iter. 6: Coupled cluster CCSD energy : -109.3773577201896359 Iter. 7: Coupled cluster CCSD energy : -109.3773636598221799 Iter. 8: Coupled cluster CCSD energy : -109.3773641346642052 Iter. 9: Coupled cluster CCSD energy : -109.3773640775114586 Iter. 10: Coupled cluster CCSD energy : -109.3773641015420992 Iter. 11: Coupled cluster CCSD energy : -109.3773640961791926 CCSD energy converged to within 0.10D-07 is -109.377364096179 Final 2-norm of the CC vector function: 3.07702442D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9601885302 Total RSTAR energy: -109.3947794118 Total CCSD energy: -109.3773640962 +--------------------------------------------+ ! 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 0.6620879353 18.0163291880 2 0.6713630019 18.2687165891 3 0.7809814371 21.2515859451 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.715276160888280 @@ 1 2 -108.706001094278236 @@ 1 3 -108.596382659102687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3029 % Double Excitation Contribution : 58.6971 % ||T1||/||T2|| : 0.8388 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 | | 0.608346 | | 2 2 | 1 1 | 40 | | -0.130146 | | 3 3 | 1 1 | 47 | | -0.130146 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.280216 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.280216 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.559745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.128535 Printed all double excitations greater than 0.153228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6488 % Double Excitation Contribution : 45.3512 % ||T1||/||T2|| : 1.0977 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 | | 0.726818 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.237952 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.237952 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.495361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.147850 Printed all double excitations greater than 0.134687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6207 % Double Excitation Contribution : 9.3793 % ||T1||/||T2|| : 3.1083 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 | | 0.620893 | | 2 2 | 1 1 | 40 | | -0.390647 | | 3 3 | 1 1 | 47 | | -0.390647 | | 5 5 | 1 2 | 68 | | -0.459257 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.069076 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.134591 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.069076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.190390 Printed all double excitations greater than 0.061251 -------------------------- 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 0.6251542338 17.0113120475 2 0.7422362173 20.1972748842 3 0.7625437141 20.7498699800 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.752209862337992 @@ 1 2 -108.635127878854178 @@ 1 3 -108.614820382125558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4372 % Double Excitation Contribution (+/-): 0.3427 % / 1.2201 % ||T1||/||T2|| : 7.9365 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 | | 0.962759 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045736 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4253 % Double Excitation Contribution (+/-): 0.5151 % / 1.0596 % ||T1||/||T2|| : 7.9059 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 | | -0.528325 | | 2 2 | 1 1 | 40 | | -0.449266 | | 3 3 | 1 1 | 47 | | -0.449266 | | 5 5 | 1 2 | 68 | | 0.502018 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.028540 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.028540 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.045655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9174 % Double Excitation Contribution (+/-): 0.7867 % / 1.2958 % ||T1||/||T2|| : 6.8569 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 | | -0.572676 | | 2 2 | 1 1 | 40 | | 0.503842 | | 3 3 | 1 1 | 47 | | 0.503842 | | 5 5 | 1 2 | 68 | | 0.365321 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.071018 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.035665 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.035665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197906 Printed all double excitations greater than 0.028862 ******************************************************************************* -------------------------- 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 0.4878445172 13.2749245926 2 0.6867796612 18.6882252285 3 0.7486027095 20.3705159480 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.889519578967793 @@ 2 2 -108.690584434978263 @@ 2 3 -108.628761386710963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8767 % Double Excitation Contribution : 17.1233 % ||T1||/||T2|| : 2.2000 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 | | 0.896092 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.290178 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.148526 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.137984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.182073 Printed all double excitations greater than 0.082761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4710 % Double Excitation Contribution : 4.5290 % ||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 | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.974118 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.068806 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.046242 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.046427 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.045122 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.044390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195419 Printed all double excitations greater than 0.042563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4060 % Double Excitation Contribution : 37.5940 % ||T1||/||T2|| : 1.2884 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 | | -0.749069 | | 6 5 | 1 2 | 46 | | 0.225839 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.394151 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.372758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.157995 Printed all double excitations greater than 0.122628 ******************************************************************************* -------------------------- 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 0.4049077673 11.0181008243 2 0.6612621366 17.9938580631 3 0.6784381085 18.4612400332 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.972456328927166 @@ 2 2 -108.716101959556426 @@ 2 3 -108.698925987675651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7648 % Double Excitation Contribution (+/-): 0.2359 % / 1.9993 % ||T1||/||T2|| : 6.6135 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 | | 0.970259 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.043469 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.032098 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.081279 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.043430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7713 % Double Excitation Contribution (+/-): 0.2536 % / 0.9751 % ||T1||/||T2|| : 8.9659 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 | | 0.976507 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023538 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.022975 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.024074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9385 % Double Excitation Contribution (+/-): 12.0925 % / 63.9690 % ||T1||/||T2|| : 0.5610 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 | | 0.167928 | | 2 1 | 1 3 | 15 | | 0.440930 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.519383 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.330597 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.551247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.097854 Printed all double excitations greater than 0.174426 ******************************************************************************* -------------------------- 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 0.4878445172 13.2749245926 2 0.6867796612 18.6882252285 3 0.7486027095 20.3705159480 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.889519578967793 @@ 3 2 -108.690584434978277 @@ 3 3 -108.628761386710963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8767 % Double Excitation Contribution : 17.1233 % ||T1||/||T2|| : 2.2000 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 | | 0.896092 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.148526 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.290178 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.137984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.182073 Printed all double excitations greater than 0.082761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4710 % Double Excitation Contribution : 4.5290 % ||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 | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.974118 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.046242 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.068806 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.046427 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.045122 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.044390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195419 Printed all double excitations greater than 0.042563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.4060 % Double Excitation Contribution : 37.5940 % ||T1||/||T2|| : 1.2884 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 | | -0.749069 | | 7 5 | 1 2 | 46 | | 0.225839 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.394151 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.372758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.157995 Printed all double excitations greater than 0.122628 ******************************************************************************* -------------------------- 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 0.4049077673 11.0181008243 2 0.6612621366 17.9938580631 3 0.6784381085 18.4612400332 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.972456328927180 @@ 3 2 -108.716101959556426 @@ 3 3 -108.698925987675651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7648 % Double Excitation Contribution (+/-): 0.2359 % / 1.9993 % ||T1||/||T2|| : 6.6135 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 | | 0.970259 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.081279 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.043469 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.032098 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.043430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197752 Printed all double excitations greater than 0.029901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7713 % Double Excitation Contribution (+/-): 0.2536 % / 0.9751 % ||T1||/||T2|| : 8.9659 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 | | 0.976507 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023538 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.022975 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.024074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.9385 % Double Excitation Contribution (+/-): 12.0925 % / 63.9690 % ||T1||/||T2|| : 0.5610 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 | | 0.167928 | | 3 1 | 1 3 | 15 | | 0.440930 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.519383 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.330597 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.551247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.097854 Printed all double excitations greater than 0.174426 ******************************************************************************* -------------------------- 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 0.7319624014 19.9177101326 2 0.7599890751 20.6803547168 3 0.7686885330 20.9170790101 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.645401694747548 @@ 4 2 -108.617375021120054 @@ 4 3 -108.608675563147131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0223 % Double Excitation Contribution : 99.9777 % ||T1||/||T2|| : 0.0149 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 | | -0.010550 | | 3 2 | 5 1 | 14 | | 0.010550 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.482314 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.482304 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.482304 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.482314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.002984 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.9741 % Double Excitation Contribution : 35.0259 % ||T1||/||T2|| : 1.3620 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 | | 0.566651 | | 3 2 | 1 1 | 10 | | 0.566651 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.260807 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.261133 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.189887 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.261129 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.189892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.161213 Printed all double excitations greater than 0.118365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8221 % Double Excitation Contribution : 91.1779 % ||T1||/||T2|| : 0.3111 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 | | 0.201860 | | 3 2 | 1 1 | 10 | | 0.201860 | | 4 1 | 1 3 | 7 | | -0.071406 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.338135 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.848497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.059404 Printed all double excitations greater than 0.190974 ******************************************************************************* -------------------------- 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 0.6665489818 18.1377204394 2 0.7226743588 19.6649696365 3 0.7425634116 20.2061782927 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.710815114345849 @@ 4 2 -108.654689737362361 @@ 4 3 -108.634800684602951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4723 % Double Excitation Contribution (+/-): 0.0947 % / 97.4330 % ||T1||/||T2|| : 0.1592 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 | | -0.109087 | | 3 2 | 1 1 | 10 | | -0.109087 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488584 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.456668 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488584 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.456668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.031447 Printed all double excitations greater than 0.197512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3091 % Double Excitation Contribution (+/-): 0.2624 % / 81.4285 % ||T1||/||T2|| : 0.4734 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 | | -0.299450 | | 3 2 | 1 1 | 10 | | 0.299450 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.477435 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.383043 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.477435 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.383043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.085578 Printed all double excitations greater than 0.180766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4220 % Double Excitation Contribution (+/-): 0.7375 % / 97.8405 % ||T1||/||T2|| : 0.1201 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 | | -0.083215 | | 3 2 | 1 1 | 10 | | 0.083215 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.336409 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.892046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.023850 Printed all double excitations greater than 0.198573 ******************************************************************************* -------------------------- 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 0.3440539652 9.3621846370 2 0.5487937307 14.9334370570 3 0.6774693614 18.4348790843 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.033310130942553 @@ 5 2 -108.828570365518800 @@ 5 3 -108.699894734752775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3477 % Double Excitation Contribution : 3.6523 % ||T1||/||T2|| : 5.1362 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 | | -0.685337 | | 7 3 | 1 1 | 51 | | 0.685337 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.044003 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.044003 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.056666 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.044086 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.056666 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.044086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196314 Printed all double excitations greater than 0.038222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5078 % Double Excitation Contribution : 3.4922 % ||T1||/||T2|| : 5.2569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.212535 | | 5 1 | 2 3 | 30 | | 0.198819 | | 6 2 | 1 1 | 43 | | 0.641217 | | 7 3 | 1 1 | 51 | | 0.641217 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.043273 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.046621 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.043273 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.046621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037375 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0691 % Double Excitation Contribution : 5.9309 % ||T1||/||T2|| : 3.9826 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 | | 0.951119 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.058310 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.067732 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.084173 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.084173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.193978 Printed all double excitations greater than 0.048707 ******************************************************************************* -------------------------- 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 0.2361113603 6.4249169401 2 0.2842754642 7.7355288766 3 0.6428950185 17.4940633558 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.141252735928219 @@ 5 2 -109.093088632023850 @@ 5 3 -108.734469077653685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4238 % Double Excitation Contribution (+/-): 0.1551 % / 0.4211 % ||T1||/||T2|| : 13.1356 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 | | 0.687806 | | 7 3 | 1 1 | 51 | | 0.687806 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003327 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004074 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004354 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004354 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.003327 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004074 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004009 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004009 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007009 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003137 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005366 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003412 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003528 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009760 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003118 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005176 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003939 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004941 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003412 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003137 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003118 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005176 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003528 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003939 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004941 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004601 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007009 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008525 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003090 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004277 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010985 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003477 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009760 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005366 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003912 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003992 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003912 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003992 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003326 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010783 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003667 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010783 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003667 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007193 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004905 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003576 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003077 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004458 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003715 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003522 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005108 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004879 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007193 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003060 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004629 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005173 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003119 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004071 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010232 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003037 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004193 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003453 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003859 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008462 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011245 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003119 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007807 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004071 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003227 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004970 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011245 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010783 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003667 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003326 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010783 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003667 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004905 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003576 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003077 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004458 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003715 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003522 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005108 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007193 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004879 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007193 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003060 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003119 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011245 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004629 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005173 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003119 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.007807 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011245 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004071 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004071 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.010232 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003037 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004193 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003453 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003859 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008462 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003227 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004970 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003412 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003412 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004601 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010985 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003477 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008525 | | 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003090 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.003036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3722 % Double Excitation Contribution (+/-): 0.0976 % / 0.5302 % ||T1||/||T2|| : 12.5811 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 | | 0.691191 | | 7 3 | 1 1 | 51 | | -0.691191 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003318 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004113 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004410 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004410 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.003318 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004113 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004160 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.004160 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.007991 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.014831 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004589 | | 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | -0.003818 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003660 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011720 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004020 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005209 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005113 | | 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003190 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003382 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009461 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005076 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004062 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004836 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003914 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003455 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003490 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003382 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.003660 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005076 | | 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003190 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004062 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004836 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003455 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004664 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007991 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011720 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004020 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005209 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003914 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003490 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004157 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.014831 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004589 | | 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | 0.003818 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009461 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005113 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003504 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003738 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003504 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003738 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003372 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011040 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003736 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004352 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004759 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003733 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003322 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004558 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003833 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003565 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005058 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003224 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004863 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007008 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004572 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005063 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005072 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003789 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004025 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004073 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003816 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010682 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004260 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004040 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008762 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011085 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003344 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004056 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004909 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004352 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003372 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011040 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003736 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004759 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003733 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003322 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004558 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003833 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003565 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005058 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003224 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004863 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007008 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003344 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004056 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003816 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.004572 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004073 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005063 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005072 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003789 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011085 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004025 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010682 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004260 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004040 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008762 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004909 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004808 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006219 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003198 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004003 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005384 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004928 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004415 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006881 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003317 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004808 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006219 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003198 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004003 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.004664 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005384 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004157 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003317 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004928 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004415 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.003169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2002 % Double Excitation Contribution (+/-): 0.3048 % / 1.4950 % ||T1||/||T2|| : 7.3866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.957269 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.041881 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.041881 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | 0.032082 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.027172 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | 0.032082 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.027172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198192 Printed all double excitations greater than 0.026831 ******************************************************************************* -------------------------- 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 0.3169361504 8.6242713587 2 0.7188878922 19.5619346385 3 0.8499528198 23.1283927386 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.060427945774322 @@ 6 2 -108.658476203982346 @@ 6 3 -108.527411276427046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1640 % Double Excitation Contribution : 5.8360 % ||T1||/||T2|| : 4.0168 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 | | 0.956536 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.141959 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.088188 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.051807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4425 % Double Excitation Contribution : 5.5575 % ||T1||/||T2|| : 4.1223 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 | | 0.954718 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.072955 | | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | 0.049246 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | 0.049137 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.067336 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.051717 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.056693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194363 Printed all double excitations greater than 0.047149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.6570 % Double Excitation Contribution : 46.3430 % ||T1||/||T2|| : 1.0760 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 | | -0.336579 | | 6 1 | 1 2 | 9 | | -0.567524 | | 6 1 | 2 3 | 18 | | -0.261349 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.493061 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.160715 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.359159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.146502 Printed all double excitations greater than 0.136151 ******************************************************************************* -------------------------- 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 0.2688729161 7.3164042223 2 0.6956909629 18.9307140831 3 0.8220526212 22.3691897163 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.108491180128979 @@ 6 2 -108.681673133269314 @@ 6 3 -108.555311474978765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7163 % Double Excitation Contribution (+/-): 0.2399 % / 1.0438 % ||T1||/||T2|| : 8.7693 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 | | 0.976955 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031676 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.051074 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5733 % Double Excitation Contribution (+/-): 0.2202 % / 1.2065 % ||T1||/||T2|| : 8.3122 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 | | 0.950833 | | 5 2 | 3 1 | 27 | | -0.232248 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.037577 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.025439 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.033434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.0171 % Double Excitation Contribution (+/-): 7.3909 % / 48.5920 % ||T1||/||T2|| : 0.8867 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 | | 0.426111 | | 6 1 | 1 2 | 9 | | -0.479576 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.393353 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.255525 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.510808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.132691 Printed all double excitations greater than 0.149643 ******************************************************************************* -------------------------- 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 0.3169361504 8.6242713587 2 0.7188878922 19.5619346385 3 0.8499528198 23.1283927386 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.060427945774322 @@ 7 2 -108.658476203982346 @@ 7 3 -108.527411276427046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1640 % Double Excitation Contribution : 5.8360 % ||T1||/||T2|| : 4.0168 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 | | 0.956536 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.088188 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.141959 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4425 % Double Excitation Contribution : 5.5575 % ||T1||/||T2|| : 4.1223 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 | | 0.954718 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.072955 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | 0.049246 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | 0.049137 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.051717 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.067336 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | -0.056693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.194363 Printed all double excitations greater than 0.047149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.6570 % Double Excitation Contribution : 46.3430 % ||T1||/||T2|| : 1.0760 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 | | -0.336579 | | 7 1 | 1 2 | 9 | | -0.567524 | | 7 1 | 2 3 | 18 | | -0.261349 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.160715 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.493061 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.359159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.146502 Printed all double excitations greater than 0.136151 ******************************************************************************* -------------------------- 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 0.2688729160 7.3164042223 2 0.6956909629 18.9307140833 3 0.8220526211 22.3691897146 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.108491180129889 @@ 7 2 -108.681673133265221 @@ 7 3 -108.555311475042089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7163 % Double Excitation Contribution (+/-): 0.2399 % / 1.0438 % ||T1||/||T2|| : 8.7693 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 | | 0.976955 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027724 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.051074 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198712 Printed all double excitations greater than 0.022660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5733 % Double Excitation Contribution (+/-): 0.2202 % / 1.2065 % ||T1||/||T2|| : 8.3122 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 | | 0.950833 | | 5 3 | 3 1 | 30 | | -0.232248 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.037577 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.025439 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | 0.033434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.0171 % Double Excitation Contribution (+/-): 7.3909 % / 48.5920 % ||T1||/||T2|| : 0.8867 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 | | 0.426111 | | 7 1 | 1 2 | 9 | | -0.479576 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.255525 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.393353 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.510808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.132691 Printed all double excitations greater than 0.149643 ******************************************************************************* -------------------------- 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 0.3261432347 8.8748088663 2 0.3440539823 9.3621851024 3 0.9302030742 25.3121132453 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.051220861500880 @@ 8 2 -109.033310113838283 @@ 8 3 -108.447161021982325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4606 % Double Excitation Contribution : 2.5394 % ||T1||/||T2|| : 6.1952 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 | | -0.687574 | | 7 2 | 1 1 | 10 | | 0.687574 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007699 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007699 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007944 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007944 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008490 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011672 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007616 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008490 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012301 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008211 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.022182 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.016733 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006452 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009572 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.015684 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023628 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008416 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009572 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013915 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014012 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012301 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008211 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.015684 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023628 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008416 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009572 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.022182 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.016733 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006452 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009572 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013915 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011672 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007616 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014012 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006654 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007225 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006654 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007225 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021708 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007265 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.021708 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007265 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008978 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007551 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009247 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007495 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007419 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009854 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014219 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014219 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007660 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007660 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008294 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008294 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010191 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010191 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008205 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.022773 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008205 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010438 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022773 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.021707 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007265 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021707 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007265 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014219 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008978 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007551 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009247 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007495 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007419 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009854 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014219 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008294 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010191 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007660 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007660 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008294 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010191 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.022773 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022773 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008205 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008205 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010438 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012301 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.013377 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009572 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009616 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008211 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.015349 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006414 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010270 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.007220 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013915 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017690 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.020272 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009572 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010073 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008211 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.013377 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012301 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009572 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.020272 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009572 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010270 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017690 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.015349 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.007220 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013915 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006414 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010073 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.006374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3477 % Double Excitation Contribution : 3.6523 % ||T1||/||T2|| : 5.1362 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 | | 0.685337 | | 7 2 | 1 1 | 10 | | 0.685337 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.056665 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.044087 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.056665 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.044087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196314 Printed all double excitations greater than 0.038222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4523 % Double Excitation Contribution : 11.5477 % ||T1||/||T2|| : 2.7676 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 | | 0.655588 | | 7 2 | 2 1 | 11 | | 0.655525 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.070665 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.094837 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.094830 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.070671 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.099192 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.086250 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.099199 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.086256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.188098 Printed all double excitations greater than 0.067964 ******************************************************************************* -------------------------- 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 0.2842754971 7.7355297727 2 0.3188949752 8.6775736938 3 0.8397482312 22.8507117586 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.093088599093974 @@ 8 2 -109.058469120942206 @@ 8 3 -108.537615864985554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3722 % Double Excitation Contribution (+/-): 0.0976 % / 0.5302 % ||T1||/||T2|| : 12.5811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | 0.691190 | | 7 2 | 1 1 | 10 | | 0.691190 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004161 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004161 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.003318 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004113 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.003318 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004113 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004410 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006587 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003498 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004410 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003382 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006643 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007454 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.010811 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009424 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003564 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003691 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003382 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.004665 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.010811 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004157 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009424 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003564 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006643 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007454 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006587 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003498 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003691 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003504 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003738 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003504 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003738 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011040 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003736 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003372 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004351 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004757 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003732 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003322 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004560 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003833 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003564 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005058 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007007 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003228 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004862 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003817 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.010681 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004259 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004572 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005063 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003344 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004056 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004073 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005073 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004039 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008762 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004415 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003788 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004025 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004909 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011085 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003372 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004351 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011040 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003736 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007007 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004757 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003732 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003322 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004560 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003832 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003564 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005058 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003228 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004862 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004572 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004073 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005063 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005073 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003344 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003817 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003788 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004056 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004415 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011085 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004025 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.010681 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004259 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004039 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008762 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004909 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004808 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006220 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005878 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004927 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004062 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004837 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003199 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004003 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004713 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005115 | | 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003190 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004032 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003658 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006882 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008448 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006908 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005077 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003199 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004003 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.004665 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004157 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005878 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004808 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006220 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004927 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004032 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006908 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005115 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008448 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004713 | | 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003190 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003658 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006882 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005077 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004062 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.003169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9886 % Double Excitation Contribution (+/-): 0.1196 % / 0.8918 % ||T1||/||T2|| : 9.8933 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 | | 0.692670 | | 7 2 | 1 1 | 10 | | -0.692671 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.028510 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.022231 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.028510 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.022231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020113 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6451 % Double Excitation Contribution (+/-): 0.5984 % / 95.7564 % ||T1||/||T2|| : 0.1945 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 | | 0.112652 | | 8 1 | 1 3 | 7 | | -0.143548 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.672880 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.672875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.038185 Printed all double excitations greater than 0.196321 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 : -109.3773640961791926 Iter. 1: Coupled cluster CC3 energy : -109.4024459018297506 Iter. 2: Coupled cluster CC3 energy : -109.3995888995224703 Iter. 3: Coupled cluster CC3 energy : -109.4004038541154813 Iter. 4: Coupled cluster CC3 energy : -109.4004853445885459 Iter. 5: Coupled cluster CC3 energy : -109.4004998305987471 Iter. 6: Coupled cluster CC3 energy : -109.4005100124768717 Iter. 7: Coupled cluster CC3 energy : -109.4005133266591088 Iter. 8: Coupled cluster CC3 energy : -109.4005137068674856 Iter. 9: Coupled cluster CC3 energy : -109.4005138353286810 Iter. 10: Coupled cluster CC3 energy : -109.4005138636700565 Iter. 11: Coupled cluster CC3 energy : -109.4005138850997696 Iter. 12: Coupled cluster CC3 energy : -109.4005138860032389 CC3 energy converged to within 0.10D-07 is -109.400513886003 Final 2-norm of the CC vector function: 5.13077141D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9601885302 Total RSTAR energy: -109.3773640962 Total CC3 energy: -109.4005138860 +--------------------------------------------+ ! 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= 0.780981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5728444490 15.5878903943 2 0.6561132772 17.8537504705 3 0.6808034055 18.5256030379 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.827669437004388 @@ 1 2 -108.744400608825885 @@ 1 3 -108.719710480525507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2033 % Double Excitation Contribution : 97.7967 % ||T1||/||T2|| : 0.1501 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 | | 0.075228 | | 2 2 | 1 1 | 40 | | -0.078814 | | 3 3 | 1 1 | 47 | | -0.078814 | | 5 5 | 1 2 | 68 | | -0.039444 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.358176 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.358176 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.758810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.029687 Printed all double excitations greater than 0.197784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.4241 % Double Excitation Contribution : 23.5759 % ||T1||/||T2|| : 1.8004 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 | | 0.866682 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.104556 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.104556 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.242696 | | 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | -0.098939 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.242696 | | 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | -0.098939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.174842 Printed all double excitations greater than 0.097110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.2248 % Double Excitation Contribution : 56.7752 % ||T1||/||T2|| : 0.8725 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 | | 0.638031 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.468003 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.468003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.131491 Printed all double excitations greater than 0.150699 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= 0.680803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575642 15.664016 2 0.657181 17.882797 3 0.683843 18.608306 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= 0.683843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575564 15.661895 2 0.657157 17.882144 3 0.683753 18.605853 Converged root to diff. 0.000090 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.716761356877413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2499 % Double Excitation Contribution : 97.7501 % ||T1||/||T2|| : 0.1517 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 | | 0.075859 | | 2 2 | 1 1 | 40 | | -0.079645 | | 3 3 | 1 1 | 47 | | -0.079645 | | 5 5 | 1 2 | 68 | | -0.040121 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.358177 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.358177 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.758328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.029999 Printed all double excitations greater than 0.197737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6160 % Double Excitation Contribution : 20.3840 % ||T1||/||T2|| : 1.9763 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 | | 0.884585 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.105769 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.105769 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.214574 | | 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | -0.091547 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.214574 | | 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | -0.091547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.178456 Printed all double excitations greater than 0.090297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5772 % Double Excitation Contribution : 62.4228 % ||T1||/||T2|| : 0.7759 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 | | 0.591482 | | 1 1 | 2 3 | 28 | | -0.125390 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.493122 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.493122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.122600 Printed all double excitations greater than 0.158016 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= 0.657157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576277 15.681293 2 0.657398 17.888709 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= 0.657398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576271 15.681129 2 0.657397 17.888683 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.743116855062283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2605 % Double Excitation Contribution : 97.7395 % ||T1||/||T2|| : 0.1521 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 | | 0.076048 | | 2 2 | 1 1 | 40 | | -0.079814 | | 3 3 | 1 1 | 47 | | -0.079814 | | 5 5 | 1 2 | 68 | | -0.040282 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.358178 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.358178 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.758218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9228 Printed all single excitations greater than 0.030070 Printed all double excitations greater than 0.197727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3108 % Double Excitation Contribution : 19.6892 % ||T1||/||T2|| : 2.0196 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 | | 0.888429 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.106020 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.106020 | | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.208009 | | 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | -0.089794 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.208009 | | 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | -0.089794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.179233 Printed all double excitations greater than 0.088745 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578378 15.738473 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578328 15.737104 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.822185942291199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3025 % Double Excitation Contribution : 97.6975 % ||T1||/||T2|| : 0.1535 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 | | 0.076691 | | 2 2 | 1 1 | 40 | | -0.080519 | | 3 3 | 1 1 | 47 | | -0.080519 | | 5 5 | 1 2 | 68 | | -0.040854 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.358188 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.358188 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.757803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.030348 Printed all double excitations greater than 0.197684 -------------------------- 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= 0.762544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6192743543 16.8513123853 2 0.7273019115 19.7908917492 3 0.7458336964 20.2951672701 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.781239531737725 @@ 1 2 -108.673211974549616 @@ 1 3 -108.654680189580944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9719 % Double Excitation Contribution (+/-): 0.4337 % / 1.5943 % ||T1||/||T2|| : 6.9504 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 | | 0.959476 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.028572 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.028572 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052972 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3853 % Double Excitation Contribution (+/-): 11.9493 % / 1.6654 % ||T1||/||T2|| : 2.5189 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 | | -0.297754 | | 2 2 | 1 1 | 40 | | -0.559830 | | 3 3 | 1 1 | 47 | | -0.559830 | | 5 5 | 1 2 | 68 | | 0.328250 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.327995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.185887 Printed all double excitations greater than 0.073796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5948 % Double Excitation Contribution (+/-): 7.1845 % / 2.2207 % ||T1||/||T2|| : 3.1036 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 | | -0.724456 | | 5 5 | 1 2 | 68 | | 0.591109 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.253590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.190363 Printed all double excitations greater than 0.061336 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= 0.745834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619308 16.852230 2 0.727533 19.797187 3 0.745999 20.299659 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= 0.745999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619308 16.852234 2 0.727532 19.797166 3 0.745998 20.299646 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.654515596033335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9746 % Double Excitation Contribution (+/-): 0.4332 % / 1.5922 % ||T1||/||T2|| : 6.9551 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 | | 0.959513 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.028548 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.028548 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052928 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197964 Printed all double excitations greater than 0.028463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7776 % Double Excitation Contribution (+/-): 11.5732 % / 1.6492 % ||T1||/||T2|| : 2.5618 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 | | -0.300952 | | 2 2 | 1 1 | 40 | | -0.559855 | | 3 3 | 1 1 | 47 | | -0.559855 | | 5 5 | 1 2 | 68 | | 0.330876 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.322601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.186309 Printed all double excitations greater than 0.072725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6303 % Double Excitation Contribution (+/-): 7.1519 % / 2.2178 % ||T1||/||T2|| : 3.1101 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 | | -0.724428 | | 5 5 | 1 2 | 68 | | 0.589993 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.252982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.190400 Printed all double excitations greater than 0.061220 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= 0.727532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619352 16.853430 2 0.727781 19.803938 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= 0.727781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619352 16.853436 2 0.727780 19.803914 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.672733423927241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9781 % Double Excitation Contribution (+/-): 0.4323 % / 1.5896 % ||T1||/||T2|| : 6.9612 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 | | 0.959554 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.028524 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.028524 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052870 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.197968 Printed all double excitations greater than 0.028439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1923 % Double Excitation Contribution (+/-): 11.1748 % / 1.6329 % ||T1||/||T2|| : 2.6092 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 | | -0.304329 | | 2 2 | 1 1 | 40 | | -0.559821 | | 3 3 | 1 1 | 47 | | -0.559821 | | 5 5 | 1 2 | 68 | | 0.333794 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.316787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.186754 Printed all double excitations greater than 0.071576 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619604 16.860290 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.619604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.619604 16.860293 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.780909483494625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9997 % Double Excitation Contribution (+/-): 0.4282 % / 1.5721 % ||T1||/||T2|| : 6.9995 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 | | 0.959765 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.028291 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.028291 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052499 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197990 Printed all double excitations greater than 0.028286 ******************************************************************************* -------------------------- 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= 0.748603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4707190973 12.8089182119 2 0.6503703393 17.6974771828 3 0.6730551818 18.3147631464 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.929794788692220 @@ 2 2 -108.750143546654044 @@ 2 3 -108.727458704205844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8338 % Double Excitation Contribution : 31.1662 % ||T1||/||T2|| : 1.4861 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 | | 0.815245 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.407591 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.200007 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.222612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.165932 Printed all double excitations greater than 0.111653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.4892 % Double Excitation Contribution : 77.5108 % ||T1||/||T2|| : 0.5386 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 | | -0.111960 | | 2 1 | 1 3 | 15 | | -0.116521 | | 6 5 | 1 2 | 46 | | 0.437660 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.447058 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.246432 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.661140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.094846 Printed all double excitations greater than 0.176080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4162 % Double Excitation Contribution : 8.5838 % ||T1||/||T2|| : 3.2634 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 | | 0.953519 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.079114 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.058836 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.155221 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.062601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.191224 Printed all double excitations greater than 0.058596 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= 0.673055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471395 12.827318 2 0.652958 17.767897 3 0.673708 18.332520 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= 0.673708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471389 12.827156 2 0.652940 17.767407 3 0.673703 18.332387 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.726811043556864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3720 % Double Excitation Contribution : 30.6280 % ||T1||/||T2|| : 1.5050 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 | | 0.818499 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.403689 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.198244 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.219831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.166580 Printed all double excitations greater than 0.110685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3795 % Double Excitation Contribution : 77.6205 % ||T1||/||T2|| : 0.5370 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 | | -0.123926 | | 2 1 | 1 3 | 15 | | -0.120307 | | 6 5 | 1 2 | 46 | | 0.432270 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.452272 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.242648 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.659422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.094614 Printed all double excitations greater than 0.176205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6698 % Double Excitation Contribution : 8.3302 % ||T1||/||T2|| : 3.3173 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 | | 0.954834 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.078936 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.149702 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.066029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191489 Printed all double excitations greater than 0.057724 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= 0.652940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471567 12.831986 2 0.653622 17.785957 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= 0.653622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471561 12.831820 2 0.653603 17.785455 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.746910411355856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.5071 % Double Excitation Contribution : 30.4929 % ||T1||/||T2|| : 1.5098 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 | | 0.819312 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.402720 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.197777 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.219117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.166742 Printed all double excitations greater than 0.110441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3696 % Double Excitation Contribution : 77.6304 % ||T1||/||T2|| : 0.5368 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 | | -0.127502 | | 2 1 | 1 3 | 15 | | -0.121331 | | 6 5 | 1 2 | 46 | | 0.430867 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.453546 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.241614 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.658902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.094593 Printed all double excitations greater than 0.176216 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473013 12.871347 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473003 12.871058 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.927511195953898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.6219 % Double Excitation Contribution : 29.3781 % ||T1||/||T2|| : 1.5504 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 | | 0.826003 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.394471 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.194129 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.213228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.168074 Printed all double excitations greater than 0.108403 ******************************************************************************* -------------------------- 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= 0.678438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4012346345 10.9181497965 2 0.5720031025 15.5649961910 3 0.6267084454 17.0536042945 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.999279251547179 @@ 2 2 -108.828510783517629 @@ 2 3 -108.773805440636337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3990 % Double Excitation Contribution (+/-): 0.2970 % / 3.3040 % ||T1||/||T2|| : 5.1740 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 | | 0.963374 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049719 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038231 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.116018 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.070888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5664 % Double Excitation Contribution (+/-): 20.1275 % / 75.3061 % ||T1||/||T2|| : 0.2187 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 | | -0.051720 | | 2 1 | 1 3 | 15 | | 0.177898 | | 2 1 | 2 3 | 16 | | -0.046662 | | 6 5 | 1 2 | 46 | | 0.066469 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.574826 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.429998 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.582079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.042738 Printed all double excitations greater than 0.195380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7647 % Double Excitation Contribution (+/-): 34.7972 % / 55.4381 % ||T1||/||T2|| : 0.3290 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 | | -0.120904 | | 6 5 | 1 2 | 46 | | 0.278592 | | 6 5 | 2 2 | 47 | | -0.064609 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.567790 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.507342 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.499521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.062497 Printed all double excitations greater than 0.189985 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= 0.626708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401388 10.922331 2 0.573827 15.614622 3 0.628815 17.110914 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= 0.628815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401390 10.922391 2 0.573757 15.612722 3 0.628731 17.108647 Converged root to diff. 0.000083 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.771782675087735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4352 % Double Excitation Contribution (+/-): 0.2958 % / 3.2690 % ||T1||/||T2|| : 5.2012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | 0.963568 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049538 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038113 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.115202 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.070256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6538 % Double Excitation Contribution (+/-): 19.9483 % / 75.3979 % ||T1||/||T2|| : 0.2209 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 | | -0.053212 | | 2 1 | 1 3 | 15 | | 0.179879 | | 2 1 | 2 3 | 16 | | -0.046743 | | 6 5 | 1 2 | 46 | | 0.066304 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.574429 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.428003 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.583510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.043145 Printed all double excitations greater than 0.195291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8080 % Double Excitation Contribution (+/-): 34.8373 % / 55.3548 % ||T1||/||T2|| : 0.3298 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 | | -0.129535 | | 6 5 | 1 2 | 46 | | 0.275385 | | 6 5 | 2 2 | 47 | | -0.064349 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.568017 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.508640 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.497341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.062635 Printed all double excitations greater than 0.189939 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= 0.573757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401544 10.926565 2 0.575624 15.663527 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= 0.575624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401547 10.926652 2 0.575565 15.661910 Converged root to diff. 0.000059 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.824949274776415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4715 % Double Excitation Contribution (+/-): 0.2946 % / 3.2339 % ||T1||/||T2|| : 5.2288 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 | | 0.963762 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049372 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038008 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.114370 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.069599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196440 Printed all double excitations greater than 0.037569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7429 % Double Excitation Contribution (+/-): 19.7638 % / 75.4933 % ||T1||/||T2|| : 0.2231 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 | | -0.054807 | | 2 1 | 1 3 | 15 | | 0.181861 | | 2 1 | 2 3 | 16 | | -0.046845 | | 6 5 | 1 2 | 46 | | 0.066078 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.574142 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.425941 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.584928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.043556 Printed all double excitations greater than 0.195200 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402025 10.939664 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402026 10.939682 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.998487954361593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5747 % Double Excitation Contribution (+/-): 0.2912 % / 3.1340 % ||T1||/||T2|| : 5.3099 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 | | 0.964313 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.048843 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.037688 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.111999 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.067732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196545 Printed all double excitations greater than 0.037015 ******************************************************************************* -------------------------- 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= 0.748603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4707190973 12.8089182119 2 0.6503703393 17.6974771828 3 0.6730551818 18.3147631464 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.929794788692220 @@ 3 2 -108.750143546654044 @@ 3 3 -108.727458704205844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8338 % Double Excitation Contribution : 31.1662 % ||T1||/||T2|| : 1.4861 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 | | 0.815245 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.200007 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.407591 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.222612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.165932 Printed all double excitations greater than 0.111653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.4892 % Double Excitation Contribution : 77.5108 % ||T1||/||T2|| : 0.5386 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 | | -0.111960 | | 3 1 | 1 3 | 15 | | -0.116521 | | 7 5 | 1 2 | 46 | | 0.437660 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.447058 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.661140 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.246432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.094846 Printed all double excitations greater than 0.176080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4162 % Double Excitation Contribution : 8.5838 % ||T1||/||T2|| : 3.2634 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 | | 0.953519 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.079114 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.058836 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.062601 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.155221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.191224 Printed all double excitations greater than 0.058596 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= 0.673055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471395 12.827318 2 0.652958 17.767897 3 0.673708 18.332520 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= 0.673708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471389 12.827156 2 0.652940 17.767407 3 0.673703 18.332387 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.726811043556864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3720 % Double Excitation Contribution : 30.6280 % ||T1||/||T2|| : 1.5050 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 | | 0.818499 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.198244 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.403689 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.219831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.166580 Printed all double excitations greater than 0.110685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3795 % Double Excitation Contribution : 77.6205 % ||T1||/||T2|| : 0.5370 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 | | -0.123926 | | 3 1 | 1 3 | 15 | | -0.120307 | | 7 5 | 1 2 | 46 | | 0.432270 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.452272 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.659422 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.242648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.094614 Printed all double excitations greater than 0.176205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6698 % Double Excitation Contribution : 8.3302 % ||T1||/||T2|| : 3.3173 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 | | 0.954834 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.078936 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.066029 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.149702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191489 Printed all double excitations greater than 0.057724 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= 0.652940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471567 12.831986 2 0.653622 17.785957 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= 0.653622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471561 12.831820 2 0.653603 17.785455 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.746910411355856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.5071 % Double Excitation Contribution : 30.4929 % ||T1||/||T2|| : 1.5098 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 | | 0.819312 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.197777 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.402720 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.219117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.166742 Printed all double excitations greater than 0.110441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3696 % Double Excitation Contribution : 77.6304 % ||T1||/||T2|| : 0.5368 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 | | -0.127502 | | 3 1 | 1 3 | 15 | | -0.121331 | | 7 5 | 1 2 | 46 | | 0.430867 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.453546 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.658902 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.241614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.094593 Printed all double excitations greater than 0.176216 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473013 12.871347 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473003 12.871058 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.927511195953898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.6219 % Double Excitation Contribution : 29.3781 % ||T1||/||T2|| : 1.5504 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 | | 0.826003 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.194129 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.394471 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.213228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.168074 Printed all double excitations greater than 0.108403 ******************************************************************************* -------------------------- 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= 0.678438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4012346345 10.9181497965 2 0.5720031025 15.5649961910 3 0.6267084454 17.0536042945 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.999279251547179 @@ 3 2 -108.828510783517629 @@ 3 3 -108.773805440636337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3990 % Double Excitation Contribution (+/-): 0.2970 % / 3.3040 % ||T1||/||T2|| : 5.1740 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 | | 0.963374 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.116018 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049719 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038231 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.070888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.196366 Printed all double excitations greater than 0.037953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5664 % Double Excitation Contribution (+/-): 20.1275 % / 75.3061 % ||T1||/||T2|| : 0.2187 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 | | -0.051720 | | 3 1 | 1 3 | 15 | | 0.177898 | | 3 1 | 2 3 | 16 | | -0.046662 | | 7 5 | 1 2 | 46 | | 0.066469 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.574826 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.429998 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.582079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.042738 Printed all double excitations greater than 0.195380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7647 % Double Excitation Contribution (+/-): 34.7972 % / 55.4381 % ||T1||/||T2|| : 0.3290 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 | | -0.120904 | | 7 5 | 1 2 | 46 | | 0.278592 | | 7 5 | 2 2 | 47 | | -0.064609 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.507342 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.567790 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.499521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.062497 Printed all double excitations greater than 0.189985 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= 0.626708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401388 10.922331 2 0.573827 15.614622 3 0.628815 17.110914 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= 0.628815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401390 10.922391 2 0.573757 15.612722 3 0.628731 17.108647 Converged root to diff. 0.000083 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.771782675087735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4352 % Double Excitation Contribution (+/-): 0.2958 % / 3.2690 % ||T1||/||T2|| : 5.2012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | 0.963568 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.115202 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049538 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038113 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.070256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6538 % Double Excitation Contribution (+/-): 19.9483 % / 75.3979 % ||T1||/||T2|| : 0.2209 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 | | -0.053212 | | 3 1 | 1 3 | 15 | | 0.179879 | | 3 1 | 2 3 | 16 | | -0.046743 | | 7 5 | 1 2 | 46 | | 0.066304 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.574429 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.428003 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.583510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.043145 Printed all double excitations greater than 0.195291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8080 % Double Excitation Contribution (+/-): 34.8373 % / 55.3548 % ||T1||/||T2|| : 0.3298 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 | | -0.129535 | | 7 5 | 1 2 | 46 | | 0.275385 | | 7 5 | 2 2 | 47 | | -0.064349 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.508640 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.568017 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.497341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.062635 Printed all double excitations greater than 0.189939 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= 0.573757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401544 10.926565 2 0.575624 15.663527 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= 0.575624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401547 10.926652 2 0.575565 15.661910 Converged root to diff. 0.000059 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.824949274776415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4715 % Double Excitation Contribution (+/-): 0.2946 % / 3.2339 % ||T1||/||T2|| : 5.2288 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 | | 0.963762 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.114370 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049372 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038008 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.069599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196440 Printed all double excitations greater than 0.037569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7429 % Double Excitation Contribution (+/-): 19.7638 % / 75.4933 % ||T1||/||T2|| : 0.2231 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 | | -0.054807 | | 3 1 | 1 3 | 15 | | 0.181861 | | 3 1 | 2 3 | 16 | | -0.046845 | | 7 5 | 1 2 | 46 | | 0.066078 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.574142 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.425941 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.584928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.043556 Printed all double excitations greater than 0.195200 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402025 10.939664 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402026 10.939682 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.998487954361593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5747 % Double Excitation Contribution (+/-): 0.2912 % / 3.1340 % ||T1||/||T2|| : 5.3099 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 | | 0.964313 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.111999 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.048843 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.037688 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.067732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196545 Printed all double excitations greater than 0.037015 ******************************************************************************* -------------------------- 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= 0.768689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6459046054 17.5759583799 2 0.6474675777 17.6184890208 3 0.7158153666 19.4783269651 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.754609280625189 @@ 4 2 -108.753046308285079 @@ 4 3 -108.684698519359316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0206 % Double Excitation Contribution : 99.9794 % ||T1||/||T2|| : 0.0143 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 | | -0.010138 | | 3 2 | 5 1 | 14 | | 0.010138 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.482743 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.482742 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.482744 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.482745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.002867 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4347 % Double Excitation Contribution : 99.5653 % ||T1||/||T2|| : 0.0661 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 | | -0.019258 | | 3 2 | 1 1 | 10 | | -0.019258 | | 4 1 | 1 3 | 7 | | -0.054570 | | 8 5 | 1 2 | 27 | | 0.017684 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.266541 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.916456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.013187 Printed all double excitations greater than 0.199565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4092 % Double Excitation Contribution : 92.5908 % ||T1||/||T2|| : 0.2829 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 | | 0.189644 | | 3 2 | 1 1 | 10 | | 0.189644 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.587221 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.286066 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.587221 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.286066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.054440 Printed all double excitations greater than 0.192448 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= 0.715815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647249 17.612532 2 0.649665 17.678288 3 0.717239 19.517066 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= 0.717239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647213 17.611560 2 0.649607 17.676711 3 0.717202 19.516059 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.683311893666925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0206 % Double Excitation Contribution : 99.9794 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.010148 | | 3 2 | 5 1 | 14 | | 0.010148 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.482697 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.482697 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.482697 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.482697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.002870 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4440 % Double Excitation Contribution : 99.5560 % ||T1||/||T2|| : 0.0668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.019824 | | 3 2 | 1 1 | 10 | | -0.019824 | | 4 1 | 1 3 | 7 | | -0.054924 | | 8 5 | 1 2 | 27 | | 0.017906 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.269180 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.916018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.013327 Printed all double excitations greater than 0.199555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6870 % Double Excitation Contribution : 90.3130 % ||T1||/||T2|| : 0.3275 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 | | 0.216952 | | 3 2 | 1 1 | 10 | | 0.216952 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.597345 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.243784 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.597345 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.243784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.062248 Printed all double excitations greater than 0.190066 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= 0.649607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648873 17.656735 2 0.652285 17.749581 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= 0.652285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648808 17.654976 2 0.652181 17.746753 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= 0.652181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648811 17.655045 2 0.652185 17.746863 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.748328659242404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0206 % Double Excitation Contribution : 99.9794 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.010158 | | 3 2 | 5 1 | 14 | | 0.010158 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.482647 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.482647 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.482647 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.482647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.002873 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4557 % Double Excitation Contribution : 99.5443 % ||T1||/||T2|| : 0.0677 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 | | -0.020559 | | 3 2 | 1 1 | 10 | | -0.020559 | | 4 1 | 1 3 | 7 | | -0.055332 | | 8 5 | 1 2 | 27 | | 0.018162 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.272196 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.915517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.013501 Printed all double excitations greater than 0.199544 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.648811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.648892 17.657257 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.751621597992056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0206 % Double Excitation Contribution : 99.9794 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 21 | | -0.010158 | | 3 2 | 5 1 | 14 | | 0.010158 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.482647 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.482647 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.482647 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.482647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.002873 Printed all double excitations greater than 0.199979 ******************************************************************************* -------------------------- 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= 0.742563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5775400648 15.7156646011 2 0.6167219148 16.7818569752 3 0.6368564777 17.3297463011 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.822973821160986 @@ 4 2 -108.783791971172448 @@ 4 3 -108.763657408310905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8358 % Double Excitation Contribution (+/-): 0.0828 % / 99.0814 % ||T1||/||T2|| : 0.0918 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 | | -0.062011 | | 3 2 | 1 1 | 10 | | -0.062011 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489144 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.465338 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489144 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.465338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.018284 Printed all double excitations greater than 0.199162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6968 % Double Excitation Contribution (+/-): 0.4888 % / 98.8144 % ||T1||/||T2|| : 0.0838 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 | | 0.058030 | | 3 2 | 1 1 | 10 | | -0.058030 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.763241 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.265423 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.290696 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.265423 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.290696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.016695 Printed all double excitations greater than 0.199302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2769 % Double Excitation Contribution (+/-): 0.3938 % / 96.3293 % ||T1||/||T2|| : 0.1841 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 | | -0.124098 | | 3 2 | 1 1 | 10 | | 0.124098 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.231150 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.418612 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.440943 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.371778 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.440943 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.371778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.036205 Printed all double excitations greater than 0.196696 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= 0.636856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580311 15.791060 2 0.621123 16.901619 3 0.639820 17.410378 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= 0.639820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580236 15.789015 2 0.621005 16.898413 3 0.639741 17.408242 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.760772727576551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8567 % Double Excitation Contribution (+/-): 0.0828 % / 99.0606 % ||T1||/||T2|| : 0.0930 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 | | -0.062834 | | 3 2 | 1 1 | 10 | | -0.062834 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489040 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.465176 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489040 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.465176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.018511 Printed all double excitations greater than 0.199141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7785 % Double Excitation Contribution (+/-): 0.4828 % / 98.7386 % ||T1||/||T2|| : 0.0886 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 | | 0.061315 | | 3 2 | 1 1 | 10 | | -0.061315 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.752575 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.273804 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.295748 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.273804 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.295748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.017647 Printed all double excitations greater than 0.199220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3963 % Double Excitation Contribution (+/-): 0.3965 % / 96.2072 % ||T1||/||T2|| : 0.1875 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 | | -0.126436 | | 3 2 | 1 1 | 10 | | 0.126436 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.231962 | | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.427466 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.438704 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.368234 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.438704 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.368234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.036858 Printed all double excitations greater than 0.196574 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= 0.621005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580710 15.801915 2 0.621751 16.918695 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= 0.621751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580691 15.801408 2 0.621722 16.917910 Converged root to diff. 0.000029 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.778792109660415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8580 % Double Excitation Contribution (+/-): 0.0828 % / 99.0593 % ||T1||/||T2|| : 0.0930 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 | | -0.062883 | | 3 2 | 1 1 | 10 | | -0.062883 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489031 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.465158 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489031 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.465158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.018525 Printed all double excitations greater than 0.199140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7947 % Double Excitation Contribution (+/-): 0.4817 % / 98.7236 % ||T1||/||T2|| : 0.0895 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 | | 0.061947 | | 3 2 | 1 1 | 10 | | -0.061947 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.750630 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.275263 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.296693 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.275263 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.296693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.017829 Printed all double excitations greater than 0.199204 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581713 15.829208 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581688 15.828528 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.818826173129565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8685 % Double Excitation Contribution (+/-): 0.0828 % / 99.0487 % ||T1||/||T2|| : 0.0936 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 | | -0.063293 | | 3 2 | 1 1 | 10 | | -0.063293 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489002 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.465071 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489002 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.465071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.018638 Printed all double excitations greater than 0.199130 ******************************************************************************* -------------------------- 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= 0.677469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3355282688 9.1301886369 2 0.5121136844 13.9353222245 3 0.6709079624 18.2563343357 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.064985617155486 @@ 5 2 -108.888400201636998 @@ 5 3 -108.729605923556647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9032 % Double Excitation Contribution : 4.0968 % ||T1||/||T2|| : 4.8383 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 | | -0.684812 | | 7 3 | 1 1 | 51 | | 0.684812 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.070012 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.049227 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.070012 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.049227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195860 Printed all double excitations greater than 0.040481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1638 % Double Excitation Contribution : 3.8362 % ||T1||/||T2|| : 5.0067 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 | | 0.653764 | | 7 3 | 1 1 | 51 | | 0.653764 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.053422 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.051655 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.053422 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.051655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.196126 Printed all double excitations greater than 0.039173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1896 % Double Excitation Contribution : 7.8104 % ||T1||/||T2|| : 3.4356 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 | | 0.941927 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.067738 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.076603 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.099190 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.099190 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.057313 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.057313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192031 Printed all double excitations greater than 0.055894 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= 0.670908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335587 9.131795 2 0.512264 13.939406 3 0.670925 18.256801 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.729588791679106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9040 % Double Excitation Contribution : 4.0960 % ||T1||/||T2|| : 4.8388 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 | | -0.684812 | | 7 3 | 1 1 | 51 | | 0.684812 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.069989 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.049213 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.069989 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.049213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1640 % Double Excitation Contribution : 3.8360 % ||T1||/||T2|| : 5.0069 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 | | 0.653735 | | 7 3 | 1 1 | 51 | | 0.653735 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.053404 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.051650 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.053404 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.051650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.196126 Printed all double excitations greater than 0.039171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1939 % Double Excitation Contribution : 7.8061 % ||T1||/||T2|| : 3.4366 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 | | 0.941954 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.067712 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.076579 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.099156 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.099156 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.057305 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.057305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.192035 Printed all double excitations greater than 0.055879 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= 0.512264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336913 9.167858 2 0.515576 14.029532 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= 0.515576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336888 9.167185 2 0.515517 14.027920 Converged root to diff. 0.000059 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.884997310333986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9341 % Double Excitation Contribution : 4.0659 % ||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 | | +=============================================================================+ | 6 2 | 1 1 | 43 | | -0.684865 | | 7 3 | 1 1 | 51 | | 0.684865 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.040611 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.040611 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.069017 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.048955 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.069017 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.048955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1718 % Double Excitation Contribution : 3.8282 % ||T1||/||T2|| : 5.0122 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 | | 0.652871 | | 7 3 | 1 1 | 51 | | 0.652871 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.052711 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.051475 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.052711 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.051475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039131 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338183 9.202433 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338175 9.202205 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.062339070108592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9629 % Double Excitation Contribution : 4.0371 % ||T1||/||T2|| : 4.8755 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 | | -0.684919 | | 7 3 | 1 1 | 51 | | 0.684919 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.040856 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.040856 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.068103 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.048711 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.068103 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.048711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040185 ******************************************************************************* -------------------------- 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= 0.642895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2361012195 6.4246409963 2 0.2811219415 7.6497171600 3 0.6356213112 17.2961357121 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.164412666501249 @@ 5 2 -109.119391944504201 @@ 5 3 -108.764892574768339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3577 % Double Excitation Contribution (+/-): 0.1614 % / 0.4809 % ||T1||/||T2|| : 12.4376 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 | | 0.688930 | | 7 3 | 1 1 | 51 | | 0.688930 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003377 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004158 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004504 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004504 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.003377 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004158 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004044 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004044 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008952 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003405 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003721 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005628 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003566 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004376 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011658 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003408 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005636 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004215 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005274 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003566 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003721 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003408 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005636 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004376 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004215 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005274 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008952 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009103 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004558 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010557 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003405 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011658 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005628 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003892 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003936 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003892 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003936 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003648 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011466 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003765 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011466 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003765 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007711 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005503 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003956 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003265 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004552 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003865 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003688 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005340 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005549 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007711 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004686 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005283 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004163 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011598 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004638 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003997 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004518 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003228 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009449 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011873 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008091 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004163 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003241 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005170 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011873 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011466 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003765 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003648 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011466 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003765 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005503 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003956 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003265 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004552 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003865 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003688 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005340 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007711 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005549 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007711 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011873 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004686 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005283 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008091 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011873 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004163 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004163 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011598 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004638 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003997 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004518 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003228 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009449 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003241 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005170 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003566 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003566 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010557 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009103 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3196 % Double Excitation Contribution (+/-): 0.1109 % / 0.5695 % ||T1||/||T2|| : 12.0822 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 | | 0.692175 | | 7 3 | 1 1 | 51 | | -0.692175 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004119 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004486 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004486 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004119 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004076 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.004076 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005925 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.014046 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003849 | | 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | -0.003551 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004314 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012260 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004009 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005433 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005359 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003488 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003394 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003561 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011312 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005479 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004327 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005136 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003934 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003734 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003742 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003488 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004314 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005479 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003394 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.003561 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004327 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005136 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003734 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006506 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005925 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012260 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004009 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005433 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003934 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003742 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004845 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.014046 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003849 | | 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | 0.003551 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.011312 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005359 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003397 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003652 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003397 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003652 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003637 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011661 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003832 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004533 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005076 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004081 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003484 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004624 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003959 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003703 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005227 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003545 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005434 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007457 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004584 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005121 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005242 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003883 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004118 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004246 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003982 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011945 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004657 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003699 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004710 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003542 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009732 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011698 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003330 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004117 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005117 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004533 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003637 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011661 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003832 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005076 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004081 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003484 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004624 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003959 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003703 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005227 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003545 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005434 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007457 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003330 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004117 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003982 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.004584 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004246 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005121 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005242 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003883 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011698 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004118 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011945 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004657 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003699 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004710 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003542 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009732 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005117 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005098 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006612 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003389 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004353 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005975 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004943 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004686 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007310 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003640 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005098 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006612 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003389 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004353 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006506 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005975 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004845 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003640 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004943 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004686 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1881 % Double Excitation Contribution (+/-): 0.3942 % / 2.4176 % ||T1||/||T2|| : 5.8791 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 | | 0.951990 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.048712 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.048712 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | 0.058671 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | 0.058671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.197168 Printed all double excitations greater than 0.033537 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= 0.635621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.236125 6.425289 2 0.281163 7.650822 3 0.635638 17.296587 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.764876003734955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3577 % Double Excitation Contribution (+/-): 0.1614 % / 0.4809 % ||T1||/||T2|| : 12.4376 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 | | 0.688930 | | 7 3 | 1 1 | 51 | | 0.688930 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003377 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004158 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004504 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004504 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.003377 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004158 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004044 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004044 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008952 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003405 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003720 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005629 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003566 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004376 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011658 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003408 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005636 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004215 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005274 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003566 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003720 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003408 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005636 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004376 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004215 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005274 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008952 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009103 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004558 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010557 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003405 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011658 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005629 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003892 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003936 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003892 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003936 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003648 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011466 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003765 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011466 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003765 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007711 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005503 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003956 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003265 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004552 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003865 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003688 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005339 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005549 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007711 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004686 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005284 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004163 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011597 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004638 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003997 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004518 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003228 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009449 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011873 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008091 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004163 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003241 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005170 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011873 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011466 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003765 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003648 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011466 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003765 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005503 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003956 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003265 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004552 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003865 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003688 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005339 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007711 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005549 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007711 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011873 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004686 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005284 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008091 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011873 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004163 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004163 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011597 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004638 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003997 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004518 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003228 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009449 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003241 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005170 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003566 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003566 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010557 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009103 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.003206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3196 % Double Excitation Contribution (+/-): 0.1109 % / 0.5695 % ||T1||/||T2|| : 12.0822 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 | | 0.692175 | | 7 3 | 1 1 | 51 | | -0.692175 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004119 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004486 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004486 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004119 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004076 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.004076 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005925 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.014046 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003849 | | 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | -0.003551 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004314 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012260 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004009 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005433 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005359 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003488 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003394 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003561 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011312 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005479 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004327 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005136 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003934 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003734 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003742 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003488 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004314 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005479 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003394 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.003561 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004327 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005136 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003734 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006506 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005925 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012260 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004009 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005433 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003934 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003742 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004845 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.014046 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003849 | | 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | 0.003551 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.011312 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005359 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003397 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003652 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003397 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003652 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003637 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011661 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003832 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004533 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005076 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004081 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003484 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004624 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003959 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003703 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005227 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003545 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005434 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007457 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004584 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005121 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005242 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003883 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004118 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004246 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003982 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011945 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004657 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003699 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004710 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003542 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009732 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011698 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003330 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004117 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005117 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004533 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003637 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011661 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003832 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005076 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004081 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003484 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004624 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003959 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003703 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005227 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003545 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005434 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007457 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003330 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004117 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003982 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.004584 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004246 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005121 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005242 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003883 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011698 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004118 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011945 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004657 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003699 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004710 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003542 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009732 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005117 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005098 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006612 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003389 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004353 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005975 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004943 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004686 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007310 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003640 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005098 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006612 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003389 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004353 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006506 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005975 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004845 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003640 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004943 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004686 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1896 % Double Excitation Contribution (+/-): 0.3940 % / 2.4165 % ||T1||/||T2|| : 5.8806 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 | | 0.952006 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.048693 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.048693 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | 0.058659 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | 0.058659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.197170 Printed all double excitations greater than 0.033529 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= 0.281163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237312 6.457576 2 0.283024 7.701463 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= 0.283024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237307 6.457451 2 0.283016 7.701254 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.117498009653602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3634 % Double Excitation Contribution (+/-): 0.1605 % / 0.4761 % ||T1||/||T2|| : 12.4938 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 | | 0.688801 | | 7 3 | 1 1 | 51 | | 0.688801 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003377 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004155 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004497 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004497 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.003377 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004155 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004052 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004052 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008816 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003362 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003656 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005603 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003557 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004260 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011526 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003375 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005589 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004178 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005232 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003557 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003656 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003375 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005589 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004260 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004178 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005232 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008816 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009015 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004532 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010584 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003362 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011526 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005603 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003905 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003950 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003905 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003950 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003620 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011420 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003760 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011420 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003760 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007670 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005455 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003922 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003253 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004544 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003858 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003679 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005328 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005489 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007670 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004687 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005283 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004158 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011461 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004599 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003915 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004449 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009364 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011831 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008067 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004158 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003253 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005160 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011831 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011420 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003760 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003620 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011420 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003760 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005455 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003922 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003253 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004544 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003858 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003679 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005328 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007670 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005489 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007670 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011831 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004687 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005283 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008067 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011831 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004158 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004158 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011461 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004599 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003915 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004449 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009364 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003253 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005160 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003557 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003557 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010584 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009015 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3241 % Double Excitation Contribution (+/-): 0.1096 % / 0.5663 % ||T1||/||T2|| : 12.1222 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 | | 0.692073 | | 7 3 | 1 1 | 51 | | -0.692073 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003293 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004125 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004488 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004488 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.003293 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004125 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004087 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.004087 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.006085 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.014180 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003932 | | 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | -0.003594 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004247 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012178 | | 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004014 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005414 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005325 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003479 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003307 | | 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003502 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011175 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005435 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004290 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005092 | | 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003930 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003712 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003729 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003479 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004247 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005435 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003307 | | 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.003502 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004290 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005092 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003712 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006357 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.006085 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012178 | | 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004014 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005414 | | 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003930 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003729 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004785 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.014180 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003932 | | 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | 0.003594 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.011175 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005325 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003412 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003668 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003412 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003668 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003613 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011611 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003827 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004522 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005040 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004049 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003473 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004618 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003955 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003696 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005218 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003526 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005387 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007415 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004590 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005123 | | 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005234 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003874 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004112 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004236 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003967 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011825 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004624 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003608 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004645 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003453 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009655 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011646 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003334 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004111 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005104 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004522 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003613 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011611 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003827 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005040 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004049 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003473 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004618 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003955 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003696 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005218 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003526 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005387 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007415 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003334 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004111 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003967 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.004590 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004236 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005123 | | 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005234 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003874 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011646 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004112 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011825 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004624 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003608 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004645 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003453 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009655 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005104 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005080 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006584 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003375 | | 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004326 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005919 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004941 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004666 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007279 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003611 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005080 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006584 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003375 | | 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004326 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006357 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005919 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004785 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003611 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004941 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004666 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003289 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237445 6.461207 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237445 6.461198 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.163069225755919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3642 % Double Excitation Contribution (+/-): 0.1603 % / 0.4755 % ||T1||/||T2|| : 12.5012 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 | | 0.688795 | | 7 3 | 1 1 | 51 | | 0.688795 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003374 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004154 | | 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004497 | | 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004497 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.003374 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004154 | | 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004051 | | 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004051 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008799 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003357 | | 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003652 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005598 | | 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003555 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004250 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011510 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003371 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005583 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004172 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005226 | | 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003555 | | 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003652 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003371 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005583 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004250 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004172 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005226 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008799 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008999 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004527 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010585 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003357 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011510 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005598 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003904 | | 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003952 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003904 | | 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003952 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003616 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011413 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003759 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011413 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003759 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007666 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005449 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003920 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003251 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004543 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003856 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003678 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005326 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005484 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007666 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004687 | | 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005282 | | 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004158 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011449 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004595 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003908 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004444 | | 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009357 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011826 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008061 | | 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004158 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003254 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005158 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011826 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011413 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003759 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003616 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011413 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003759 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005449 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003920 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003251 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004543 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003856 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003678 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005326 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007666 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005484 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007666 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011826 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004687 | | 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005282 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008061 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011826 | | 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004158 | | 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004158 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011449 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004595 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003908 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004444 | | 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009357 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003254 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005158 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003555 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003555 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010585 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008999 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003190 ******************************************************************************* -------------------------- 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= 0.849953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3127181571 8.5094939234 2 0.7037932172 19.1511876367 3 0.7756511526 21.1065415256 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.087795728863725 @@ 6 2 -108.696720668837642 @@ 6 3 -108.624862733429879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3171 % Double Excitation Contribution : 7.6829 % ||T1||/||T2|| : 3.4664 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 | | 0.947467 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.168264 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.106225 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192164 Printed all double excitations greater than 0.055436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3487 % Double Excitation Contribution : 8.6513 % ||T1||/||T2|| : 3.2494 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 | | 0.935466 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.136347 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.074290 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.079245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.191153 Printed all double excitations greater than 0.058826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2085 % Double Excitation Contribution : 70.7915 % ||T1||/||T2|| : 0.6423 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 | | -0.166532 | | 5 2 | 1 1 | 25 | | -0.177411 | | 6 1 | 1 2 | 9 | | -0.450418 | | 6 1 | 1 3 | 17 | | 0.126011 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.593911 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.190838 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.489700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.108090 Printed all double excitations greater than 0.168275 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= 0.775651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312962 8.516134 2 0.704439 19.168750 3 0.778056 21.171982 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= 0.778056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312955 8.515950 2 0.704420 19.168245 3 0.777982 21.169964 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.622532014213789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3764 % Double Excitation Contribution : 7.6236 % ||T1||/||T2|| : 3.4810 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 | | 0.947774 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.167469 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.105656 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192225 Printed all double excitations greater than 0.055222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4800 % Double Excitation Contribution : 8.5200 % ||T1||/||T2|| : 3.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 25 | | 0.936337 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.133588 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.074146 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.058426 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.078803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191290 Printed all double excitations greater than 0.058378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.5456 % Double Excitation Contribution : 70.4544 % ||T1||/||T2|| : 0.6476 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 | | -0.168998 | | 5 2 | 1 1 | 25 | | -0.174404 | | 6 1 | 1 2 | 9 | | -0.454043 | | 6 1 | 1 3 | 17 | | 0.125512 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.592671 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.190104 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.488089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.108712 Printed all double excitations greater than 0.167874 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= 0.704420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313191 8.522357 2 0.705019 19.184555 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= 0.705019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313189 8.522313 2 0.705015 19.184437 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.695498774305747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4321 % Double Excitation Contribution : 7.5679 % ||T1||/||T2|| : 3.4948 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 | | 0.948064 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.166710 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.105125 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.192283 Printed all double excitations greater than 0.055020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5971 % Double Excitation Contribution : 8.4029 % ||T1||/||T2|| : 3.3016 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 | | 0.937125 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.131087 | | 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.074015 | | 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.058302 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.078381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.191413 Printed all double excitations greater than 0.057975 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314350 8.553912 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314348 8.553840 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.086166043499944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6737 % Double Excitation Contribution : 7.3263 % ||T1||/||T2|| : 3.5566 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 | | 0.949322 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.163439 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.102784 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.061737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192534 Printed all double excitations greater than 0.054134 ******************************************************************************* -------------------------- 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= 0.822053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2651542560 7.2152143356 2 0.6822579536 18.5651833050 3 0.7226225689 19.6635603624 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.135359629978680 @@ 6 2 -108.718255932428804 @@ 6 3 -108.677891317055156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3819 % Double Excitation Contribution (+/-): 0.3005 % / 1.3176 % ||T1||/||T2|| : 7.7974 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 | | 0.975796 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034771 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.061337 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.033005 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.027333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3230 % Double Excitation Contribution (+/-): 0.3639 % / 2.3131 % ||T1||/||T2|| : 6.0295 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 | | 0.948202 | | 5 2 | 3 1 | 27 | | -0.226603 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.083969 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.051923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2025 % Double Excitation Contribution (+/-): 15.2199 % / 66.5775 % ||T1||/||T2|| : 0.4717 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 | | 0.195747 | | 5 2 | 1 1 | 25 | | -0.222937 | | 6 1 | 1 2 | 9 | | -0.278748 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.490224 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.372145 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.588177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.085329 Printed all double excitations greater than 0.180884 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= 0.722623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265513 7.224978 2 0.683092 18.587869 3 0.726124 19.758850 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= 0.726124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265507 7.224823 2 0.683072 18.587325 3 0.726007 19.755669 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= 0.726007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265508 7.224828 2 0.683072 18.587344 3 0.726011 19.755767 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.674502794512335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3948 % Double Excitation Contribution (+/-): 0.2984 % / 1.3069 % ||T1||/||T2|| : 7.8292 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 | | 0.975854 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034653 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060967 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032812 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.027098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4295 % Double Excitation Contribution (+/-): 0.3497 % / 2.2208 % ||T1||/||T2|| : 6.1566 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 | | 0.948618 | | 5 2 | 3 1 | 27 | | -0.226692 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.080387 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.051297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9403 % Double Excitation Contribution (+/-): 15.0847 % / 66.9749 % ||T1||/||T2|| : 0.4676 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 | | 0.199817 | | 5 2 | 1 1 | 25 | | -0.206207 | | 6 1 | 1 2 | 9 | | -0.284087 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.490815 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.370323 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.590875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.084712 Printed all double excitations greater than 0.181174 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= 0.683072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265650 7.228714 2 0.683401 18.596299 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= 0.683401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265650 7.228701 2 0.683400 18.596253 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.717114134864786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3995 % Double Excitation Contribution (+/-): 0.2974 % / 1.3031 % ||T1||/||T2|| : 7.8410 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 | | 0.975877 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034612 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060842 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032728 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.027018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4690 % Double Excitation Contribution (+/-): 0.3446 % / 2.1865 % ||T1||/||T2|| : 6.2056 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 | | 0.948783 | | 5 2 | 3 1 | 27 | | -0.226676 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.079018 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.051054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031818 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266940 7.263795 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266938 7.263754 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.133575824489654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4431 % Double Excitation Contribution (+/-): 0.2899 % / 1.2671 % ||T1||/||T2|| : 7.9516 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 | | 0.976078 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034188 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059583 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032033 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024956 ******************************************************************************* -------------------------- 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= 0.849953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3127181571 8.5094939234 2 0.7037932172 19.1511876367 3 0.7756511526 21.1065415256 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.087795728863725 @@ 7 2 -108.696720668837656 @@ 7 3 -108.624862733429879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3171 % Double Excitation Contribution : 7.6829 % ||T1||/||T2|| : 3.4664 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 | | 0.947467 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.106225 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.168264 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192164 Printed all double excitations greater than 0.055436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3487 % Double Excitation Contribution : 8.6513 % ||T1||/||T2|| : 3.2494 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 | | 0.935466 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.136347 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.074290 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | -0.079245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.191153 Printed all double excitations greater than 0.058826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.2085 % Double Excitation Contribution : 70.7915 % ||T1||/||T2|| : 0.6423 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 | | -0.166532 | | 5 3 | 1 1 | 28 | | -0.177411 | | 7 1 | 1 2 | 9 | | -0.450418 | | 7 1 | 1 3 | 17 | | 0.126011 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.190838 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.593911 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.489700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.108090 Printed all double excitations greater than 0.168275 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= 0.775651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312962 8.516134 2 0.704439 19.168750 3 0.778056 21.171982 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= 0.778056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312955 8.515950 2 0.704420 19.168245 3 0.777982 21.169964 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.622532014213789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3764 % Double Excitation Contribution : 7.6236 % ||T1||/||T2|| : 3.4810 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 | | 0.947774 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.105656 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.167469 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192225 Printed all double excitations greater than 0.055222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4800 % Double Excitation Contribution : 8.5200 % ||T1||/||T2|| : 3.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 28 | | 0.936337 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.133588 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.058426 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.074146 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | -0.078803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.191290 Printed all double excitations greater than 0.058378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.5456 % Double Excitation Contribution : 70.4544 % ||T1||/||T2|| : 0.6476 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 | | -0.168998 | | 5 3 | 1 1 | 28 | | -0.174404 | | 7 1 | 1 2 | 9 | | -0.454043 | | 7 1 | 1 3 | 17 | | 0.125512 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.190104 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.592671 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.488089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.108712 Printed all double excitations greater than 0.167874 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= 0.704420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313191 8.522357 2 0.705019 19.184555 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= 0.705019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313189 8.522313 2 0.705015 19.184437 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.695498774305747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4321 % Double Excitation Contribution : 7.5679 % ||T1||/||T2|| : 3.4948 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 | | 0.948064 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.105125 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.166710 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.192283 Printed all double excitations greater than 0.055020 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5971 % Double Excitation Contribution : 8.4029 % ||T1||/||T2|| : 3.3016 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 | | 0.937125 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.131087 | | 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.058302 | | 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.074015 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | -0.078381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.191413 Printed all double excitations greater than 0.057975 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314350 8.553912 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314348 8.553840 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.086166043499944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6737 % Double Excitation Contribution : 7.3263 % ||T1||/||T2|| : 3.5566 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 | | 0.949322 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.102784 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.163439 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.192534 Printed all double excitations greater than 0.054134 ******************************************************************************* -------------------------- 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= 0.822053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2651542560 7.2152143356 2 0.6822579536 18.5651833050 3 0.7226225690 19.6635603625 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.135359629978524 @@ 7 2 -108.718255932428249 @@ 7 3 -108.677891317052840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3819 % Double Excitation Contribution (+/-): 0.3005 % / 1.3176 % ||T1||/||T2|| : 7.7974 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 | | 0.975796 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.033005 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.061337 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034771 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3230 % Double Excitation Contribution (+/-): 0.3639 % / 2.3131 % ||T1||/||T2|| : 6.0295 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 | | 0.948202 | | 5 3 | 3 1 | 30 | | -0.226603 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.083969 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | 0.051923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032723 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2025 % Double Excitation Contribution (+/-): 15.2199 % / 66.5775 % ||T1||/||T2|| : 0.4717 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 | | 0.195747 | | 5 3 | 1 1 | 28 | | -0.222937 | | 7 1 | 1 2 | 9 | | -0.278748 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.372145 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.490224 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.588177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.085329 Printed all double excitations greater than 0.180884 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= 0.722623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265513 7.224978 2 0.683092 18.587869 3 0.726124 19.758850 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= 0.726124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265507 7.224823 2 0.683072 18.587325 3 0.726007 19.755669 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= 0.726007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265508 7.224828 2 0.683072 18.587344 3 0.726011 19.755767 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.674502794512250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3948 % Double Excitation Contribution (+/-): 0.2984 % / 1.3069 % ||T1||/||T2|| : 7.8292 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 | | 0.975854 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032812 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060967 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034653 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4295 % Double Excitation Contribution (+/-): 0.3497 % / 2.2208 % ||T1||/||T2|| : 6.1566 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 | | 0.948618 | | 5 3 | 3 1 | 30 | | -0.226692 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.080387 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | 0.051297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9403 % Double Excitation Contribution (+/-): 15.0847 % / 66.9749 % ||T1||/||T2|| : 0.4676 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 | | 0.199817 | | 5 3 | 1 1 | 28 | | -0.206207 | | 7 1 | 1 2 | 9 | | -0.284087 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.370323 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.490815 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.590875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.084712 Printed all double excitations greater than 0.181174 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= 0.683072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265650 7.228714 2 0.683401 18.596299 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= 0.683401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265650 7.228701 2 0.683400 18.596253 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.717114134864815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3995 % Double Excitation Contribution (+/-): 0.2974 % / 1.3031 % ||T1||/||T2|| : 7.8410 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 | | 0.975877 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032728 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060842 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034612 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4690 % Double Excitation Contribution (+/-): 0.3446 % / 2.1865 % ||T1||/||T2|| : 6.2056 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 | | 0.948783 | | 5 3 | 3 1 | 30 | | -0.226676 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.079018 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | 0.051054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031818 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266940 7.263795 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266938 7.263754 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.133575824489640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4431 % Double Excitation Contribution (+/-): 0.2899 % / 1.2671 % ||T1||/||T2|| : 7.9516 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 | | 0.976078 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032033 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059583 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034188 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024956 ******************************************************************************* -------------------------- 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= 0.930203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3170026441 8.6260807443 2 0.3329369378 9.0596749331 3 0.9121441554 24.8207050677 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.083511241898250 @@ 8 2 -109.067576948170100 @@ 8 3 -108.488369730593988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3893 % Double Excitation Contribution : 2.6107 % ||T1||/||T2|| : 6.1077 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 | | -0.688510 | | 7 2 | 1 1 | 10 | | 0.688510 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007431 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007431 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007834 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007834 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008502 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011912 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007574 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008502 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012907 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008814 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.020617 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015391 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009603 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.014596 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023115 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007787 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009603 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014595 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014143 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012907 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008814 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.014596 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023115 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007787 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009603 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.020617 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015391 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009603 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014595 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011912 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007574 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014143 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006915 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006915 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022769 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007416 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022769 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007416 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009743 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008377 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009480 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007740 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007609 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010238 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015095 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015095 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007929 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007929 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008550 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008550 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010427 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010427 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008367 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023814 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008367 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010813 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023814 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022769 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007416 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022769 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007416 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015095 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009743 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008377 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009480 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007740 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007609 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010238 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015095 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008550 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010427 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007929 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007929 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008550 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010427 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023814 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023814 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008367 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008367 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010813 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012907 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011170 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009603 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010256 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.008572 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008814 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016274 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006684 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010681 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008960 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014595 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018505 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018894 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009603 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010929 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.008572 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008814 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011170 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012907 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009603 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018894 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009603 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010681 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018505 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016274 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008960 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014595 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006684 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010929 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.006463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8437 % Double Excitation Contribution : 4.1563 % ||T1||/||T2|| : 4.8020 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 | | 0.684700 | | 7 2 | 1 1 | 10 | | 0.684700 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.072012 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.049680 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.072012 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.049680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195800 Printed all double excitations greater than 0.040774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.6888 % Double Excitation Contribution : 19.3112 % ||T1||/||T2|| : 2.0441 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 | | 0.627622 | | 7 2 | 2 1 | 11 | | 0.627596 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.111164 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.111161 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.122704 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.122700 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.123360 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.103457 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.105132 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.103463 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.123363 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.105136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.179654 Printed all double excitations greater than 0.087889 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= 0.912144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317190 8.631191 2 0.333146 9.065356 3 0.912346 24.826195 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= 0.912346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317188 8.631137 2 0.333144 9.065296 3 0.912344 24.826139 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.488170055337051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3891 % Double Excitation Contribution : 2.6109 % ||T1||/||T2|| : 6.1075 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 | | -0.688503 | | 7 2 | 1 1 | 10 | | 0.688503 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007432 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007432 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007837 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007837 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008505 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011911 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007577 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008505 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012906 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008812 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.020630 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015414 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009603 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.014605 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023133 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007796 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009603 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014593 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014141 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012906 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008812 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.014605 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023133 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007796 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009603 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.020630 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015414 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009603 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014593 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011911 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007577 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014141 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006920 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006920 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022765 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007416 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022765 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007416 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009740 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008374 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009481 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007739 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007609 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010237 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015093 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015093 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007927 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007927 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008550 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008550 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010427 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010427 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008366 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023812 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008366 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010811 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023812 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022765 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007416 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022765 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007416 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015093 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009740 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008373 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009481 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007739 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007609 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010237 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015093 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008550 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010427 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007927 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007927 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008550 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010427 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023812 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023812 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008366 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008366 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010811 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012906 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011193 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009603 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010249 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.008563 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008812 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016265 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006683 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010677 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008951 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014593 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018495 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018912 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009603 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010923 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.008563 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008812 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011193 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012906 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009603 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018912 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009603 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010677 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018495 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016265 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008951 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014593 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006683 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010923 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.006463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8486 % Double Excitation Contribution : 4.1514 % ||T1||/||T2|| : 4.8050 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 | | 0.684709 | | 7 2 | 1 1 | 10 | | 0.684709 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.071850 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.049638 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.071850 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.049638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8056 % Double Excitation Contribution : 19.1944 % ||T1||/||T2|| : 2.0518 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 | | 0.628039 | | 7 2 | 2 1 | 11 | | 0.628019 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.111099 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.111097 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.121968 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.121965 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.123253 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.102914 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.105011 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.102918 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.123256 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.105013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.179784 Printed all double excitations greater than 0.087623 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= 0.333144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321775 8.755951 2 0.338209 9.203123 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= 0.338209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321746 8.755148 2 0.338176 9.202232 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.062338057388075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3891 % Double Excitation Contribution : 2.6109 % ||T1||/||T2|| : 6.1075 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 | | -0.688295 | | 7 2 | 1 1 | 10 | | 0.688295 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007478 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007478 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007877 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007877 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008530 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011884 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007632 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008530 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012840 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008734 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.021004 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015889 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009581 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.014880 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023467 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007976 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009581 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014514 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014145 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012840 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008734 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.014880 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023467 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007976 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009581 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.021004 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015889 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009581 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014514 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011884 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007632 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014145 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006991 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006991 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022654 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007407 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022654 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007407 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009623 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008247 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009445 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007720 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007596 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010208 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014982 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014982 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007895 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007895 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008543 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008543 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010427 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010427 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008355 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023703 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008355 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010777 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023703 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022654 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007407 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022654 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007407 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014982 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009623 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008247 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009445 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007720 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007596 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010208 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014982 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008543 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010427 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007895 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007895 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008543 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010427 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023703 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023703 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008355 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008355 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010777 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012840 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011759 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009581 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010095 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.008275 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008734 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016054 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006645 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010579 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008639 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014514 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018314 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019336 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009581 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010743 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.008275 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008734 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011759 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012840 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009581 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019336 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009581 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010579 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018314 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016054 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008639 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014514 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006645 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010743 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.006463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9633 % Double Excitation Contribution : 4.0367 % ||T1||/||T2|| : 4.8758 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 | | 0.684919 | | 7 2 | 1 1 | 10 | | 0.684919 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068085 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.048710 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068085 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.048710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195922 Printed all double excitations greater than 0.040183 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321843 8.757800 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.078670644554435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3891 % Double Excitation Contribution : 2.6109 % ||T1||/||T2|| : 6.1075 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 | | -0.688293 | | 7 2 | 1 1 | 10 | | 0.688293 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007478 | | 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007478 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007879 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007879 | | 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008532 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011885 | | 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007632 | | 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008532 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012839 | | 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008734 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.021009 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015892 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009581 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.014883 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023470 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007980 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009581 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014514 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014144 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012839 | | 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008734 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.014883 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023470 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007980 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009581 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.021009 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015892 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009581 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014514 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011885 | | 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007632 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014144 | | 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006993 | | 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006993 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022652 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007407 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022652 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007407 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009621 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008244 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009443 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007720 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007596 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010207 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014980 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014980 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007894 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007894 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008542 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008542 | | 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010426 | | 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010426 | | 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008356 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023703 | | 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008356 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010777 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023703 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022652 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007407 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022652 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007407 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014980 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009621 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008244 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009443 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007720 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007596 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010207 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014980 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008542 | | 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010426 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007894 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007894 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008542 | | 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010426 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023703 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023703 | | 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008356 | | 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008356 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010777 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012839 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011761 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009581 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010092 | | 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.008269 | | 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008734 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016050 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006645 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010577 | | 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008637 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014514 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018310 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019339 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009581 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010740 | | 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.008269 | | 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008734 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011761 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012839 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009581 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019339 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009581 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010577 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018310 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016050 | | 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008637 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014514 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006645 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010740 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197372 Printed all double excitations greater than 0.006463 ******************************************************************************* -------------------------- 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= 0.839748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2798012576 7.6137795218 2 0.3093010679 8.4165101959 3 0.7304409273 19.8763087148 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.120712628447592 @@ 8 2 -109.091212818075974 @@ 8 3 -108.670072958728085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3170 % Double Excitation Contribution (+/-): 0.1117 % / 0.5713 % ||T1||/||T2|| : 12.0583 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 | | 0.692249 | | 7 2 | 1 1 | 10 | | 0.692249 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004068 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004068 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004114 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004114 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004484 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006963 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003528 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004484 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003492 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006076 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006985 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011124 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009357 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003441 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003689 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003492 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006606 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011124 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004885 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009357 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003441 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006076 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006985 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006963 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003528 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003689 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003388 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003641 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003388 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003641 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011690 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003834 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003652 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004538 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005096 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004102 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003490 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004628 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003961 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003707 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005232 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007484 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003564 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005466 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003990 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.012024 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004678 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004578 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005117 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003327 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004120 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004251 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005245 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003761 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004751 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003600 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009778 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004698 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003889 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004121 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005123 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011728 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003652 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004538 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011690 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003834 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007484 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005096 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004102 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003490 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004628 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003961 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003707 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005232 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003564 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005466 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004578 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004251 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005117 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005245 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003327 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003990 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003889 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004120 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004698 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011728 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004121 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.012024 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004678 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003761 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004751 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003600 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009778 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005123 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005108 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006627 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005186 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004945 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004351 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005164 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003459 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003603 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003399 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004371 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004961 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005381 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006288 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004357 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007327 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009004 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006351 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003313 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005511 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003459 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003603 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003399 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004371 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006606 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004885 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005186 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005108 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006627 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004945 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006288 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006351 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005381 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009004 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004961 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004357 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007327 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003313 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005511 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004351 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.003306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7925 % Double Excitation Contribution (+/-): 0.1375 % / 1.0699 % ||T1||/||T2|| : 9.0454 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 | | 0.693093 | | 7 2 | 1 1 | 10 | | -0.693093 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.036713 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.025217 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.036713 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.025217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1504 % Double Excitation Contribution (+/-): 0.6591 % / 97.1904 % ||T1||/||T2|| : 0.1482 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 | | 0.079155 | | 8 1 | 1 3 | 7 | | -0.117709 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.677298 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.677298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.029329 Printed all double excitations greater than 0.197838 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= 0.730441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280565 7.634564 2 0.310322 8.444300 3 0.733926 19.971131 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= 0.733926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280544 7.633985 2 0.310296 8.443596 3 0.733822 19.968318 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= 0.733822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280544 7.634002 2 0.310297 8.443617 3 0.733825 19.968402 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.666688598631595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3185 % Double Excitation Contribution (+/-): 0.1112 % / 0.5703 % ||T1||/||T2|| : 12.0719 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 | | 0.692207 | | 7 2 | 1 1 | 10 | | 0.692207 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004072 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004072 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004117 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004117 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004485 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006951 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003531 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004485 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003490 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006098 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007022 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011119 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009379 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003451 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003689 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003490 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006549 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011119 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004861 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009379 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003451 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006098 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007022 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006951 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003531 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003689 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003395 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003648 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003395 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003648 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011672 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003833 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003644 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004536 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005084 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004090 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003487 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004626 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003961 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003705 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005229 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007468 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003558 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005449 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003986 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.011977 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004666 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004581 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005119 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003329 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004118 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004249 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005243 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003724 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004724 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003563 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009749 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004690 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003885 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004120 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005119 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011709 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003644 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004536 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011672 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003833 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007468 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005084 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004090 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003487 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004626 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003961 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003705 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005229 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003558 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005449 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004581 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004249 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005119 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005243 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003329 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003986 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003885 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004118 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004690 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011709 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004120 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.011977 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004666 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003724 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004724 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003563 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009749 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005119 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005103 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006618 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005223 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004944 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004339 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005147 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003428 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003582 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003393 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004360 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004944 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005368 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006219 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004331 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007316 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008977 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006385 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003303 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005496 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003428 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003582 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003393 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004360 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006549 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004861 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005223 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005103 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006618 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004944 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006219 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006385 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005368 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008977 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004944 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004331 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007316 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003303 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005496 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004339 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8024 % Double Excitation Contribution (+/-): 0.1370 % / 1.0605 % ||T1||/||T2|| : 9.0830 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 | | 0.693083 | | 7 2 | 1 1 | 10 | | -0.693083 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.036234 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.025105 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.036234 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.025105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1852 % Double Excitation Contribution (+/-): 0.6542 % / 97.1606 % ||T1||/||T2|| : 0.1495 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 | | 0.080150 | | 8 1 | 1 3 | 7 | | -0.118475 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.677144 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.677144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.029565 Printed all double excitations greater than 0.197803 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= 0.310297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282894 7.697930 2 0.313410 8.528323 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= 0.313410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282881 7.697572 2 0.313394 8.527889 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.087119722167387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3238 % Double Excitation Contribution (+/-): 0.1097 % / 0.5665 % ||T1||/||T2|| : 12.1196 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 | | 0.692078 | | 7 2 | 1 1 | 10 | | 0.692078 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004086 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004086 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.003292 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004124 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.003292 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004124 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004487 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006913 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003537 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004487 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003480 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006162 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007112 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011102 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009426 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003475 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003688 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003480 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006369 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011102 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004790 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009426 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003475 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006162 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007112 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006913 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003537 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003688 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003410 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003666 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003410 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003666 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011615 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003827 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003616 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004523 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005043 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004051 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003474 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004619 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003955 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003696 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005219 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007417 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003528 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005389 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003970 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.011833 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004627 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004589 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005123 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003333 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004111 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004237 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005236 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003614 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004649 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003460 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009660 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004667 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003874 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004113 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005105 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011649 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003616 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004523 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011615 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003827 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007417 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005043 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004051 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003474 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004619 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003955 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003696 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005219 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003528 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005389 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004589 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004237 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005123 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005236 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003333 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003970 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003874 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004111 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004667 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011649 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004113 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.011833 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004627 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003614 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004649 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003460 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009660 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005105 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005081 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006587 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005319 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004941 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004293 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005095 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003311 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003506 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003376 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004328 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004888 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005327 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006006 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004251 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007282 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008888 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006475 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005435 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003311 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003506 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003376 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004328 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006369 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004790 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005319 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005081 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006587 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004941 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006006 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006475 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005327 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008888 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004888 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004251 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007282 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005435 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004293 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8322 % Double Excitation Contribution (+/-): 0.1352 % / 1.0326 % ||T1||/||T2|| : 9.1995 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 | | 0.693058 | | 7 2 | 1 1 | 10 | | -0.693058 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.034837 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.024755 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.034837 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.024755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021613 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283008 7.701044 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283008 7.701030 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.117506228571159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3238 % Double Excitation Contribution (+/-): 0.1097 % / 0.5665 % ||T1||/||T2|| : 12.1196 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 | | 0.692078 | | 7 2 | 1 1 | 10 | | 0.692078 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004086 | | 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004086 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.003292 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004124 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.003292 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004124 | | 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004487 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006913 | | 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003537 | | 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004487 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003480 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006162 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007112 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011102 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009426 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003475 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003688 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003480 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006369 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011102 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004790 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009426 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003475 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006162 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007112 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006913 | | 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003537 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003688 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003410 | | 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003666 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003410 | | 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003666 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011615 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003827 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003616 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004523 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005043 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004051 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003474 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004619 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003955 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003696 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005219 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007417 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003528 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005389 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003970 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.011833 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004627 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004589 | | 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005123 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003333 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004111 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004237 | | 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005236 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003614 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004649 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003460 | | 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009660 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004667 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003874 | | 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004113 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005105 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011649 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003616 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004523 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011615 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003827 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007417 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005043 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004051 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003474 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004619 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003955 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003696 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005219 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003528 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005389 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004589 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004237 | | 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005123 | | 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005236 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003333 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003970 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003874 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004111 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004667 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011649 | | 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004113 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.011833 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004627 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003614 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004649 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003460 | | 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009660 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005105 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005081 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006587 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005319 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004941 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004293 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005095 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003311 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003506 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003376 | | 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004328 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004888 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005327 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006006 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004251 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007282 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008888 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006475 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005435 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003311 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003506 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003376 | | 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004328 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006369 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004790 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005319 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005081 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006587 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004941 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006006 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006475 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005327 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008888 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004888 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004251 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007282 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005435 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004293 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003289 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9601885302 Total MP2 energy: -109.3855299495 Total CC2 energy: -109.3947794118 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6610875 | 17.98910 | 145091.926 | 94.30 | | ^1Ag | 2 | 0.7871644 | 21.41983 | 172762.620 | 95.99 | | ^1Ag | 3 | 0.8031254 | 21.85415 | 176265.644 | 90.71 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6197669 | 16.86472 | 136023.112 | 98.27 | | ^3Ag | 2 | 0.7477827 | 20.34820 | 164119.326 | 98.85 | | ^3Ag | 3 | 0.7764314 | 21.12777 | 170407.004 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5041846 | 13.71956 | 110655.721 | 91.54 | | ^1B3u | 2 | 0.7006538 | 19.06576 | 153775.736 | 96.89 | | ^1B3u | 3 | 0.7567624 | 20.59255 | 166090.158 | 94.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4110654 | 11.18566 | 90218.433 | 98.23 | | ^3B3u | 2 | 0.6742976 | 18.34857 | 147991.225 | 99.07 | | ^3B3u | 3 | 0.7493450 | 20.39071 | 164462.209 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5041846 | 13.71956 | 110655.721 | 91.54 | | ^1B2u | 2 | 0.7006538 | 19.06576 | 153775.736 | 96.89 | | ^1B2u | 3 | 0.7567624 | 20.59255 | 166090.158 | 94.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4110654 | 11.18566 | 90218.433 | 98.23 | | ^3B2u | 2 | 0.6742976 | 18.34857 | 147991.225 | 99.07 | | ^3B2u | 3 | 0.7493450 | 20.39071 | 164462.209 | 98.07 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8031515 | 21.85487 | 176271.386 | 96.04 | | ^1B1g | 2 | 0.8080635 | 21.98853 | 177349.437 | 96.40 | | ^1B1g | 3 | 1.2062151 | 32.82278 | 264733.604 | 93.64 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7913874 | 21.53475 | 173689.450 | 99.01 | | ^3B1g | 2 | 0.8085096 | 22.00067 | 177447.345 | 98.86 | | ^3B1g | 3 | 1.2006325 | 32.67087 | 263508.381 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3633460 | 9.88715 | 79745.228 | 97.72 | | ^1B1u | 2 | 0.5485429 | 14.92661 | 120391.254 | 97.27 | | ^1B1u | 3 | 0.6682690 | 18.18452 | 146668.087 | 94.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2608284 | 7.09750 | 57245.227 | 99.50 | | ^3B1u | 2 | 0.3029731 | 8.24432 | 66494.900 | 99.47 | | ^3B1u | 3 | 0.6389596 | 17.38697 | 140235.420 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3189778 | 8.67983 | 70007.528 | 95.08 | | ^1B2g | 2 | 0.7343931 | 19.98385 | 161180.664 | 96.53 | | ^1B2g | 3 | 0.8886450 | 24.18126 | 195035.022 | 90.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2741450 | 7.45987 | 60167.879 | 98.74 | | ^3B2g | 2 | 0.7108978 | 19.34451 | 156024.031 | 99.03 | | ^3B2g | 3 | 0.8746270 | 23.79981 | 191958.430 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3189778 | 8.67983 | 70007.528 | 95.08 | | ^1B3g | 2 | 0.7343931 | 19.98385 | 161180.664 | 96.53 | | ^1B3g | 3 | 0.8886450 | 24.18126 | 195035.022 | 90.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2741450 | 7.45987 | 60167.879 | 98.74 | | ^3B3g | 2 | 0.7108978 | 19.34451 | 156024.032 | 99.03 | | ^3B3g | 3 | 0.8746270 | 23.79981 | 191958.428 | 98.67 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3414540 | 9.29144 | 74940.501 | 98.09 | | ^1Au | 2 | 0.3633459 | 9.88714 | 79745.199 | 97.72 | | ^1Au | 3 | 0.9563273 | 26.02299 | 209889.584 | 95.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3029732 | 8.24432 | 66494.927 | 99.47 | | ^3Au | 2 | 0.3398096 | 9.24669 | 74579.577 | 99.29 | | ^3Au | 3 | 0.9466853 | 25.76062 | 207773.394 | 98.71 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7336919493 2 ^1Ag -108.6076149879 3 ^1Ag -108.5916540356 1 ^3Ag -108.7750125055 2 ^3Ag -108.6469967354 3 ^3Ag -108.6183479656 1 ^1B3u -108.8905948465 2 ^1B3u -108.6941255999 3 ^1B3u -108.6380169639 1 ^3B3u -108.9837139802 2 ^3B3u -108.7204817681 3 ^3B3u -108.6454344463 1 ^1B2u -108.8905948465 2 ^1B2u -108.6941255999 3 ^1B2u -108.6380169639 1 ^3B2u -108.9837139802 2 ^3B2u -108.7204817681 3 ^3B2u -108.6454344463 1 ^1B1g -108.5916278763 2 ^1B1g -108.5867159135 3 ^1B1g -108.1885643459 1 ^3B1g -108.6033920401 2 ^3B1g -108.5862698125 3 ^3B1g -108.1941468760 1 ^1B1u -109.0314334154 2 ^1B1u -108.8462364933 3 ^1B1u -108.7265104287 1 ^3B1u -109.1339509627 2 ^3B1u -109.0918063536 3 ^3B1u -108.7558198193 1 ^1B2g -109.0758016407 2 ^1B2g -108.6603862642 3 ^1B2g -108.5061344576 1 ^3B2g -109.1206343794 2 ^3B2g -108.6838816102 3 ^3B2g -108.5201524434 1 ^1B3g -109.0758016407 2 ^1B3g -108.6603862642 3 ^1B3g -108.5061344576 1 ^3B3g -109.1206343799 2 ^3B3g -108.6838816065 3 ^3B3g -108.5201524497 1 ^1Au -109.0533253642 2 ^1Au -109.0314335450 3 ^1Au -108.4384520932 1 ^3Au -109.0918062279 2 ^3Au -109.0549698510 3 ^3Au -108.4480941612 Total SCF energy: -108.9601885302 Total RSTAR energy: -109.3947794118 Total CCSD energy: -109.3773640962 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6620879 | 18.01633 | 145311.504 | 41.30 | | ^1Ag | 2 | 0.6713630 | 18.26872 | 147347.146 | 54.65 | | ^1Ag | 3 | 0.7809814 | 21.25159 | 171405.611 | 90.62 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6251542 | 17.01131 | 137205.494 | 98.44 | | ^3Ag | 2 | 0.7422362 | 20.19727 | 162902.019 | 98.43 | | ^3Ag | 3 | 0.7625437 | 20.74987 | 167358.999 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4878445 | 13.27492 | 107069.495 | 82.88 | | ^1B3u | 2 | 0.6867797 | 18.68823 | 150730.712 | 95.47 | | ^1B3u | 3 | 0.7486027 | 20.37052 | 164299.302 | 62.41 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4049078 | 11.01810 | 88866.982 | 97.76 | | ^3B3u | 2 | 0.6612621 | 17.99386 | 145130.262 | 98.77 | | ^3B3u | 3 | 0.6784381 | 18.46124 | 148899.952 | 23.94 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4878445 | 13.27492 | 107069.495 | 82.88 | | ^1B2u | 2 | 0.6867797 | 18.68823 | 150730.712 | 95.47 | | ^1B2u | 3 | 0.7486027 | 20.37052 | 164299.302 | 62.41 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4049078 | 11.01810 | 88866.982 | 97.76 | | ^3B2u | 2 | 0.6612621 | 17.99386 | 145130.262 | 98.77 | | ^3B2u | 3 | 0.6784381 | 18.46124 | 148899.952 | 23.94 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7319624 | 19.91771 | 160647.177 | 0.02 | | ^1B1g | 2 | 0.7599891 | 20.68035 | 166798.321 | 64.97 | | ^1B1g | 3 | 0.7686885 | 20.91708 | 168707.631 | 8.82 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6665490 | 18.13772 | 146290.591 | 2.47 | | ^3B1g | 2 | 0.7226744 | 19.66497 | 158608.687 | 18.31 | | ^3B1g | 3 | 0.7425634 | 20.20618 | 162973.830 | 1.42 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3440540 | 9.36218 | 75511.116 | 96.35 | | ^1B1u | 2 | 0.5487937 | 14.93344 | 120446.301 | 96.51 | | ^1B1u | 3 | 0.6774694 | 18.43488 | 148687.337 | 94.07 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2361114 | 6.42492 | 51820.453 | 99.42 | | ^3B1u | 2 | 0.2842755 | 7.73553 | 62391.252 | 99.37 | | ^3B1u | 3 | 0.6428950 | 17.49406 | 141099.146 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3169362 | 8.62427 | 69559.444 | 94.16 | | ^1B2g | 2 | 0.7188879 | 19.56193 | 157777.654 | 94.44 | | ^1B2g | 3 | 0.8499528 | 23.12839 | 186543.080 | 53.66 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2688729 | 7.31640 | 59010.784 | 98.72 | | ^3B2g | 2 | 0.6956910 | 18.93071 | 152686.516 | 98.57 | | ^3B2g | 3 | 0.8220526 | 22.36919 | 180419.694 | 44.02 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3169362 | 8.62427 | 69559.444 | 94.16 | | ^1B3g | 2 | 0.7188879 | 19.56193 | 157777.654 | 94.44 | | ^1B3g | 3 | 0.8499528 | 23.12839 | 186543.080 | 53.66 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2688729 | 7.31640 | 59010.784 | 98.72 | | ^3B3g | 2 | 0.6956910 | 18.93071 | 152686.516 | 98.57 | | ^3B3g | 3 | 0.8220526 | 22.36919 | 180419.694 | 44.02 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3261432 | 8.87481 | 71580.166 | 97.46 | | ^1Au | 2 | 0.3440540 | 9.36219 | 75511.120 | 96.35 | | ^1Au | 3 | 0.9302031 | 25.31211 | 204155.975 | 88.45 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2842755 | 7.73553 | 62391.259 | 99.37 | | ^3Au | 2 | 0.3188950 | 8.67757 | 69989.356 | 98.99 | | ^3Au | 3 | 0.8397482 | 22.85071 | 184303.432 | 3.65 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7152761609 2 ^1Ag -108.7060010943 3 ^1Ag -108.5963826591 1 ^3Ag -108.7522098623 2 ^3Ag -108.6351278789 3 ^3Ag -108.6148203821 1 ^1B3u -108.8895195790 2 ^1B3u -108.6905844350 3 ^1B3u -108.6287613867 1 ^3B3u -108.9724563289 2 ^3B3u -108.7161019596 3 ^3B3u -108.6989259877 1 ^1B2u -108.8895195790 2 ^1B2u -108.6905844350 3 ^1B2u -108.6287613867 1 ^3B2u -108.9724563289 2 ^3B2u -108.7161019596 3 ^3B2u -108.6989259877 1 ^1B1g -108.6454016947 2 ^1B1g -108.6173750211 3 ^1B1g -108.6086755631 1 ^3B1g -108.7108151143 2 ^3B1g -108.6546897374 3 ^3B1g -108.6348006846 1 ^1B1u -109.0333101309 2 ^1B1u -108.8285703655 3 ^1B1u -108.6998947348 1 ^3B1u -109.1412527359 2 ^3B1u -109.0930886320 3 ^3B1u -108.7344690777 1 ^1B2g -109.0604279458 2 ^1B2g -108.6584762040 3 ^1B2g -108.5274112764 1 ^3B2g -109.1084911801 2 ^3B2g -108.6816731333 3 ^3B2g -108.5553114750 1 ^1B3g -109.0604279458 2 ^1B3g -108.6584762040 3 ^1B3g -108.5274112764 1 ^3B3g -109.1084911801 2 ^3B3g -108.6816731333 3 ^3B3g -108.5553114750 1 ^1Au -109.0512208615 2 ^1Au -109.0333101138 3 ^1Au -108.4471610220 1 ^3Au -109.0930885991 2 ^3Au -109.0584691209 3 ^3Au -108.5376158650 Total SCF energy: -108.9601885302 Total RSTAR energy: -109.3773640962 Total CC3 energy: -109.4005138860 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5783279 | 15.73710 | 126928.311 | 2.30 | | ^1Ag | 2 | 0.6573970 | 17.88868 | 144281.970 | 80.31 | | ^1Ag | 3 | 0.6837525 | 18.60585 | 150066.333 | 37.58 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6196044 | 16.86029 | 135987.447 | 98.00 | | ^3Ag | 2 | 0.7277805 | 19.80391 | 159729.347 | 87.19 | | ^3Ag | 3 | 0.7459983 | 20.29965 | 163727.698 | 90.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4730027 | 12.87106 | 103812.090 | 70.62 | | ^1B3u | 2 | 0.6536035 | 17.78546 | 143449.380 | 22.37 | | ^1B3u | 3 | 0.6737028 | 18.33239 | 147860.682 | 91.67 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4020259 | 10.93968 | 88234.492 | 96.57 | | ^3B3u | 2 | 0.5755646 | 15.66191 | 126321.830 | 4.74 | | ^3B3u | 3 | 0.6287312 | 17.10865 | 137990.549 | 9.81 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4730027 | 12.87106 | 103812.090 | 70.62 | | ^1B2u | 2 | 0.6536035 | 17.78546 | 143449.380 | 22.37 | | ^1B2u | 3 | 0.6737028 | 18.33239 | 147860.682 | 91.67 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4020259 | 10.93968 | 88234.492 | 96.57 | | ^3B2u | 2 | 0.5755646 | 15.66191 | 126321.830 | 4.74 | | ^3B2u | 3 | 0.6287312 | 17.10865 | 137990.549 | 9.81 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6488923 | 17.65726 | 142415.394 | 0.02 | | ^1B1g | 2 | 0.6521852 | 17.74686 | 143138.111 | 0.46 | | ^1B1g | 3 | 0.7172020 | 19.51606 | 157407.641 | 9.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5816877 | 15.82853 | 127665.695 | 0.87 | | ^3B1g | 2 | 0.6217218 | 16.91791 | 136452.156 | 0.79 | | ^3B1g | 3 | 0.6397412 | 17.40824 | 140406.954 | 3.40 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3381748 | 9.20220 | 74220.792 | 95.96 | | ^1B1u | 2 | 0.5155166 | 14.02792 | 113142.809 | 96.17 | | ^1B1u | 3 | 0.6709251 | 18.25680 | 147251.036 | 92.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2374447 | 6.46120 | 52113.079 | 99.36 | | ^3B1u | 2 | 0.2830159 | 7.70125 | 62114.805 | 99.32 | | ^3B1u | 3 | 0.6356379 | 17.29659 | 139506.389 | 97.19 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3143478 | 8.55384 | 68991.376 | 92.67 | | ^1B2g | 2 | 0.7050151 | 19.18444 | 154732.930 | 91.60 | | ^1B2g | 3 | 0.7779819 | 21.16996 | 170747.283 | 29.55 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2669381 | 7.26375 | 58586.132 | 98.44 | | ^3B2g | 2 | 0.6833998 | 18.59625 | 149988.907 | 97.47 | | ^3B2g | 3 | 0.7260111 | 19.75577 | 159341.015 | 17.94 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3143478 | 8.55384 | 68991.376 | 92.67 | | ^1B3g | 2 | 0.7050151 | 19.18444 | 154732.930 | 91.60 | | ^1B3g | 3 | 0.7779819 | 21.16996 | 170747.283 | 29.55 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2669381 | 7.26375 | 58586.132 | 98.44 | | ^3B3g | 2 | 0.6833998 | 18.59625 | 149988.907 | 97.47 | | ^3B3g | 3 | 0.7260111 | 19.75577 | 159341.015 | 17.94 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3218432 | 8.75780 | 70636.426 | 97.39 | | ^1Au | 2 | 0.3381758 | 9.20223 | 74221.015 | 95.96 | | ^1Au | 3 | 0.9123438 | 24.82614 | 200236.324 | 80.81 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2830077 | 7.70103 | 62113.001 | 99.32 | | ^3Au | 2 | 0.3133942 | 8.52789 | 68782.068 | 98.83 | | ^3Au | 3 | 0.7338253 | 19.96840 | 161056.033 | 2.19 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8221859423 2 ^1Ag -108.7431168551 3 ^1Ag -108.7167613569 1 ^3Ag -108.7809094835 2 ^3Ag -108.6727334239 3 ^3Ag -108.6545155960 1 ^1B3u -108.9275111960 2 ^1B3u -108.7469104114 3 ^1B3u -108.7268110436 1 ^3B3u -108.9984879544 2 ^3B3u -108.8249492748 3 ^3B3u -108.7717826751 1 ^1B2u -108.9275111960 2 ^1B2u -108.7469104114 3 ^1B2u -108.7268110436 1 ^3B2u -108.9984879544 2 ^3B2u -108.8249492748 3 ^3B2u -108.7717826751 1 ^1B1g -108.7516215980 2 ^1B1g -108.7483286592 3 ^1B1g -108.6833118937 1 ^3B1g -108.8188261731 2 ^3B1g -108.7787921097 3 ^3B1g -108.7607727276 1 ^1B1u -109.0623390701 2 ^1B1u -108.8849973103 3 ^1B1u -108.7295887917 1 ^3B1u -109.1630692258 2 ^3B1u -109.1174980097 3 ^3B1u -108.7648760037 1 ^1B2g -109.0861660435 2 ^1B2g -108.6954987743 3 ^1B2g -108.6225320142 1 ^3B2g -109.1335758245 2 ^3B2g -108.7171141349 3 ^3B2g -108.6745027945 1 ^1B3g -109.0861660435 2 ^1B3g -108.6954987743 3 ^1B3g -108.6225320142 1 ^3B3g -109.1335758245 2 ^3B3g -108.7171141349 3 ^3B3g -108.6745027945 1 ^1Au -109.0786706446 2 ^1Au -109.0623380574 3 ^1Au -108.4881700553 1 ^3Au -109.1175062286 2 ^3Au -109.0871197222 3 ^3Au -108.6666885986 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 11981.396 3522.819 Date and time (Linux) : Wed Oct 9 09:32:00 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 19 minutes 42 seconds Total wall time used in DALTON: 58 minutes 43 seconds Date and time (Linux) : Wed Oct 9 09:32:00 2019 Host name : nazare086.cluster