************************************************************************ *************** 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 08:35:02 2019 Host name : nazare073.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 2.700 ******************************************************************* *********** 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 1.35000000 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 1.3500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000 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: 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.292993 0.000000 1.000000 0.000000 IC 14.292993 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35358.51 MHz ( 1.179433 cm-1) @ Nuclear repulsion energy : 18.148148148148 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.34 seconds Total CPU time used in HERMIT: 0.36 seconds Total wall time used in HERMIT: 0.10 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.673981 -1.238035 -0.527111 Huckel EHT eigenvalues for symmetry : 2 -0.597090 Huckel EHT eigenvalues for symmetry : 3 -0.597090 Huckel EHT eigenvalues for symmetry : 5 -15.675137 -0.850721 -0.312615 Huckel EHT eigenvalues for symmetry : 6 -0.420310 Huckel EHT eigenvalues for symmetry : 7 -0.420310 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:35:02 2019 Host name : nazare073.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 -108.597593500 1.89D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012486 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.756953684 3.16D-01 -1.59D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010308 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.762223944 7.32D-02 -5.27D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011931 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.762717365 1.54D-02 -4.93D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011277 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.762742263 3.12D-03 -2.49D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011390 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.762743326 4.04D-04 -1.06D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011357 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.762743341 4.12D-05 -1.48D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011359 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.762743341 6.97D-06 -1.94D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011359 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.762743341 5.84D-07 -5.63D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.762743340703 5.84D-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 -15.77353537 -1.26596145 -0.59068718 0.38822963 0.58310011 1.08163423 1.64335118 1.89424342 2.83484175 3.85522965 3.96703575 4.73214202 5.56728051 6.20159729 8.30665392 11.67783103 2 B3u -0.50447378 0.56318683 1.15741082 2.57191830 3.82697750 4.09740865 4.99965820 5.44167326 3 B2u -0.50447378 0.56318683 1.15741082 2.57191830 3.82697750 4.09740865 4.99965820 5.44167326 4 B1g 1.08163423 3.85522965 4.73214202 5 B1u -15.77261348 -0.87365064 0.31487356 0.54517018 0.81076973 1.39844982 1.82607476 1.96991458 4.04751249 4.60864742 4.78667054 4.91390605 6.07915838 8.80293996 10.13925733 11.78542200 6 B2g 0.02677818 0.66440142 1.82229804 2.85356597 4.25445395 4.93851216 5.59689683 5.93136501 7 B3g 0.02677818 0.66440142 1.82229804 2.85356597 4.25445395 4.93851216 5.59689683 5.93136501 8 Au 1.39844982 4.60864742 4.91390605 E(LUMO) : 0.02677818 au (symmetry 6) - E(HOMO) : -0.50447378 au (symmetry 2) ------------------------------------------ gap : 0.53125196 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.157 0.032 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.762743340703 @ Nuclear repulsion: 18.148148148148 @ Electronic energy: -126.910891488851 @ Final gradient norm: 0.000000583690 Date and time (Linux) : Wed Oct 9 08:35:03 2019 Host name : nazare073.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7047 -0.0079 0.0030 0.0220 -0.0403 -0.0000 0.2314 2 N :s -0.0097 0.6368 0.2239 -0.2305 -0.1205 -0.0000 1.1697 3 N :s 0.0027 0.0037 -0.0052 -0.5706 -0.0531 0.0000 -0.7079 4 N :s 0.0005 -0.0878 0.1406 2.2801 0.0362 0.0000 1.2869 5 N :pz -0.0037 -0.1885 0.6711 -0.1106 -0.0006 0.0000 -0.1222 6 N :pz 0.0026 0.0094 -0.0252 -0.0817 1.0347 -0.0000 0.7118 7 N :pz 0.0010 0.0403 -0.0459 0.0658 -1.1052 0.0000 -0.5726 8 N :dxx 0.0007 -0.0016 0.0020 -0.0622 0.0038 0.0067 -0.0924 9 N :dyy 0.0007 -0.0016 0.0020 -0.0622 0.0038 -0.0067 -0.0924 10 N :dzz 0.0009 0.0066 -0.0078 -0.0642 -0.0133 -0.0000 -0.0802 11 N :dxx 0.0014 -0.0028 -0.0024 -0.4155 -0.0381 -0.3277 -0.7996 12 N :dyy 0.0014 -0.0028 -0.0024 -0.4155 -0.0381 0.3277 -0.7996 13 N :dzz 0.0015 0.0120 -0.0212 -0.4311 -0.0654 -0.0000 -0.1688 14 N :fxxz -0.0001 0.0004 0.0003 0.0009 -0.0672 0.0068 -0.0417 15 N :fyyz -0.0001 0.0004 0.0003 0.0009 -0.0672 -0.0068 -0.0417 16 N :fzzz -0.0001 -0.0023 0.0028 0.0072 -0.0675 0.0000 -0.0357 Orbital 8 9 10 11 12 13 1 N :s -0.5398 -0.0235 -0.0000 0.0970 -0.0000 0.0772 2 N :s -2.5909 -0.1772 0.0000 0.1066 -0.0000 0.4002 3 N :s 0.6392 0.0093 -0.0000 -0.0572 0.0000 0.0495 4 N :s -0.2588 0.0786 0.0000 -0.2772 -0.0000 -0.3046 5 N :pz -0.3966 3.1068 0.0000 0.5165 -0.0000 0.5738 6 N :pz 1.0292 -4.4892 -0.0000 0.1772 0.0000 -3.4218 7 N :pz -0.2816 -0.3197 0.0000 -0.1375 -0.0000 0.4588 8 N :dxx 0.0983 0.0025 -0.0019 -0.1325 -0.4111 -0.2047 9 N :dyy 0.0983 0.0025 0.0019 -0.1325 0.4111 -0.2047 10 N :dzz 0.1020 -0.0189 -0.0000 0.2611 0.0000 0.3468 11 N :dxx 0.4229 0.0327 -0.0383 0.1633 0.1896 0.1720 12 N :dyy 0.4229 0.0327 0.0383 0.1633 -0.1896 0.1720 13 N :dzz 0.8253 0.0620 -0.0000 -0.1191 0.0000 -0.2480 14 N :fxxz -0.0726 0.2483 -0.3342 0.0646 0.0119 0.4108 15 N :fyyz -0.0726 0.2483 0.3342 0.0646 -0.0119 0.4108 16 N :fzzz -0.0472 0.3409 -0.0000 -0.2093 -0.0000 0.5015 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6139 -0.1288 0.1855 -3.1155 0.2278 -0.0000 0.1216 2 N :px -0.0180 -1.1062 0.1449 4.7594 -0.7349 0.0000 -0.4632 3 N :px 0.0298 0.8630 -0.0986 0.4227 0.0533 0.0000 0.0066 4 N :dxz -0.0094 0.0020 0.0079 0.0010 -0.2511 -0.0000 0.8069 5 N :dxz -0.0355 0.0705 0.5973 0.0982 0.1831 0.0000 -0.3810 6 N :fxxx 0.0009 0.0770 -0.0101 -0.3329 -0.0184 -0.1430 0.0129 7 N :fxyy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 0.4290 0.0129 8 N :fxzz 0.0051 0.0762 -0.0010 -0.3290 0.4582 -0.0000 0.1802 Orbital 8 1 N :px -0.8477 2 N :px 4.7962 3 N :px -0.2323 4 N :dxz 0.0322 5 N :dxz 0.0285 6 N :fxxx -0.6986 7 N :fxyy -0.6986 8 N :fxzz -0.6379 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6139 -0.1288 0.1855 -3.1155 0.2278 -0.0000 0.1216 2 N :py -0.0180 -1.1062 0.1449 4.7594 -0.7349 0.0000 -0.4632 3 N :py 0.0298 0.8630 -0.0986 0.4227 0.0533 0.0000 0.0066 4 N :dyz -0.0094 0.0020 0.0079 0.0010 -0.2511 -0.0000 0.8069 5 N :dyz -0.0355 0.0705 0.5973 0.0982 0.1831 0.0000 -0.3810 6 N :fxxy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 0.4290 0.0129 7 N :fyyy 0.0009 0.0770 -0.0101 -0.3329 -0.0184 -0.1430 0.0129 8 N :fyzz 0.0051 0.0762 -0.0010 -0.3290 0.4582 0.0000 0.1802 Orbital 8 1 N :py -0.8477 2 N :py 4.7962 3 N :py -0.2323 4 N :dyz 0.0322 5 N :dyz 0.0285 6 N :fxxy -0.6986 7 N :fyyy -0.6986 8 N :fyzz -0.6379 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0134 0.0037 0.8222 2 N :dxy 0.6554 0.0765 -0.3793 3 N :fxyz -0.0136 0.6683 -0.0237 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7040 0.0017 0.0164 0.0005 0.1623 0.0000 -0.2907 2 N :s -0.0126 0.7059 -0.3436 0.0159 0.8367 0.0000 -1.4133 3 N :s 0.0036 0.0129 -0.1055 -0.4712 0.7895 0.0000 0.6511 4 N :s -0.0022 -0.0042 -1.1309 2.2205 -8.7158 -0.0000 1.0916 5 N :pz -0.0050 0.2323 0.4864 -0.6531 -0.3563 0.0000 -0.7519 6 N :pz 0.0078 -0.0211 -0.0880 -0.1200 -0.2367 -0.0000 -0.2108 7 N :pz 0.0032 -0.0254 1.3760 0.4479 3.7582 0.0000 -1.1842 8 N :dxx 0.0009 0.0021 -0.0196 -0.0495 0.0648 0.0060 0.0912 9 N :dyy 0.0009 0.0021 -0.0196 -0.0495 0.0648 -0.0060 0.0912 10 N :dzz 0.0009 -0.0009 0.0019 -0.0481 0.0904 0.0000 0.0552 11 N :dxx 0.0019 0.0050 -0.0559 -0.3144 0.6789 -0.3933 0.3302 12 N :dyy 0.0019 0.0050 -0.0559 -0.3144 0.6789 0.3933 0.3302 13 N :dzz 0.0003 0.0021 -0.1481 -0.5258 0.3927 0.0000 1.3829 16 N :fzzz -0.0002 0.0008 0.0163 0.0223 0.0390 0.0000 -0.0654 Orbital 8 9 10 11 12 1 N :s 0.3085 0.0548 -0.0000 0.0202 -0.0000 2 N :s 1.6915 0.2995 -0.0000 0.2199 -0.0000 3 N :s -1.0547 -0.3199 -0.0000 -0.0508 0.0000 4 N :s 6.3931 0.2112 0.0000 2.6300 0.0000 5 N :pz -0.3128 -2.4354 -0.0000 0.6825 -0.0000 6 N :pz 0.0774 4.1369 0.0000 -0.2154 0.0000 7 N :pz -2.3929 0.7854 -0.0000 -1.7628 0.0000 8 N :dxx -0.1213 -0.0142 -0.2071 0.1804 -0.3651 9 N :dyy -0.1213 -0.0142 0.2071 0.1804 0.3651 10 N :dzz -0.1355 -0.0709 -0.0000 -0.4024 0.0000 11 N :dxx -1.1570 -0.1889 0.0694 -0.3256 0.2427 12 N :dyy -1.1570 -0.1889 -0.0694 -0.3256 -0.2427 13 N :dzz -0.2831 -0.7274 -0.0000 0.7292 -0.0000 14 N :fxxz -0.0116 -0.0028 0.3226 -0.0867 -0.2065 15 N :fyyz -0.0116 -0.0028 -0.3226 -0.0867 0.2065 16 N :fzzz -0.0301 -0.3092 -0.0000 -0.2997 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7027 -0.2016 -0.4002 -3.1928 -0.0000 -0.0969 0.3500 2 N :px -0.0975 -1.0847 0.4374 4.9939 0.0000 0.2906 -3.1390 3 N :px 0.2487 1.4320 -0.5524 0.2456 0.0000 -0.2687 0.5233 4 N :dxz 0.0058 0.0134 -0.0229 0.0025 0.0000 -0.8435 0.0927 5 N :dxz 0.0115 -0.0502 1.1494 -0.2499 -0.0000 0.6452 -0.4287 6 N :fxxx 0.0075 0.0713 -0.0333 -0.3150 -0.1457 -0.0530 0.3924 7 N :fxyy 0.0075 0.0713 -0.0333 -0.3150 0.4371 -0.0530 0.3924 8 N :fxzz 0.0054 0.0775 -0.0317 -0.3772 -0.0000 0.0146 0.8776 Orbital 8 1 N :px -1.6114 2 N :px 5.3617 3 N :px 0.0537 4 N :dxz 0.1769 5 N :dxz -0.7653 6 N :fxxx -0.7229 7 N :fxyy -0.7229 8 N :fxzz -0.1381 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7027 -0.2016 -0.4002 -3.1928 0.0000 -0.0969 0.3500 2 N :py -0.0975 -1.0847 0.4374 4.9939 0.0000 0.2906 -3.1390 3 N :py 0.2487 1.4320 -0.5524 0.2456 0.0000 -0.2687 0.5233 4 N :dyz 0.0058 0.0134 -0.0229 0.0025 0.0000 -0.8435 0.0927 5 N :dyz 0.0115 -0.0502 1.1494 -0.2499 -0.0000 0.6452 -0.4287 6 N :fxxy 0.0075 0.0713 -0.0333 -0.3150 0.4371 -0.0530 0.3924 7 N :fyyy 0.0075 0.0713 -0.0333 -0.3150 -0.1457 -0.0530 0.3924 8 N :fyzz 0.0054 0.0775 -0.0317 -0.3772 -0.0000 0.0146 0.8776 Orbital 8 1 N :py -1.6114 2 N :py 5.3617 3 N :py 0.0537 4 N :dyz 0.1769 5 N :dyz -0.7653 6 N :fxxy -0.7229 7 N :fyyy -0.7229 8 N :fyzz -0.1381 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0119 -0.4141 0.7301 2 N :dxy 0.7867 0.1389 -0.4853 3 N :fxyz 0.0110 0.6451 0.4130 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 08:35:03 2019 Host name : nazare073.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 : -109.2903456298453335 Iter. 1: Coupled cluster CC2 energy : -109.2888906690406543 Iter. 2: Coupled cluster CC2 energy : -109.3108309955320436 Iter. 3: Coupled cluster CC2 energy : -109.3167427218379828 Iter. 4: Coupled cluster CC2 energy : -109.3167559760469061 Iter. 5: Coupled cluster CC2 energy : -109.3167824331654145 Iter. 6: Coupled cluster CC2 energy : -109.3167938516578062 Iter. 7: Coupled cluster CC2 energy : -109.3167965540842772 Iter. 8: Coupled cluster CC2 energy : -109.3167968021812442 Iter. 9: Coupled cluster CC2 energy : -109.3167964945438086 Iter. 10: Coupled cluster CC2 energy : -109.3167965403865054 Iter. 11: Coupled cluster CC2 energy : -109.3167964990272480 Iter. 12: Coupled cluster CC2 energy : -109.3167964967240948 CC2 energy converged to within 0.10D-07 is -109.316796496724 Final 2-norm of the CC vector function: 5.81658130D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7627433407 Total MP2 energy: -109.2903456298 Total CC2 energy: -109.3167964967 +--------------------------------------------+ ! 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6342032393 17.2575480117 2 0.7061498486 19.2153148405 3 0.7620927893 20.7375996942 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.682593257427115 @@ 1 2 -108.610646648106567 @@ 1 3 -108.554703707392022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8709 % Double Excitation Contribution : 7.1291 % ||T1||/||T2|| : 3.6093 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 | | 0.948910 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | -0.058482 | | 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | -0.058481 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.054224 | | 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.115722 | | 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.115722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192739 Printed all double excitations greater than 0.053401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3836 % Double Excitation Contribution : 11.6164 % ||T1||/||T2|| : 2.7584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.904273 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | 0.081491 | | 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | -0.085966 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.161700 | | 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | -0.085966 | | 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.161703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.188025 Printed all double excitations greater than 0.068166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4893 % Double Excitation Contribution : 9.5107 % ||T1||/||T2|| : 3.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.668979 | | 3 3 | 1 1 | 47 | | 0.668784 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.148170 | | 6 6 2 2 | 2 1 1 1 | 44 43 | 7607 | 0.106016 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.148112 | | 7 7 3 3 | 2 1 1 1 | 52 51 | 7995 | -0.105982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.190252 Printed all double excitations greater than 0.061679 -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6041059129 16.4385580989 2 0.6626170795 18.0307279338 3 0.7445018793 20.2589266834 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.712690583845259 @@ 1 2 -108.654179417245643 @@ 1 3 -108.572294617395755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4943 % Double Excitation Contribution (+/-): 0.9157 % / 1.5900 % ||T1||/||T2|| : 6.2377 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 | | 0.956287 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.042226 | | 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.042226 | | 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.032398 | | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.055268 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.055268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197478 Printed all double excitations greater than 0.031659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8261 % Double Excitation Contribution (+/-): 1.1254 % / 2.0485 % ||T1||/||T2|| : 5.5233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.891115 | | 5 5 | 2 2 | 69 | | -0.242421 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.041504 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.053874 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.064956 | | 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.041504 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.053874 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.064956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3488 % Double Excitation Contribution (+/-): 1.6884 % / 0.9628 % ||T1||/||T2|| : 6.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.659624 | | 3 3 | 1 1 | 47 | | -0.659624 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.032637 | | 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.032637 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.106155 | | 7 6 3 2 | 2 1 1 1 | 52 43 | (+) 7987 | 0.037503 | | 7 6 3 2 | 1 2 1 1 | 51 44 | (+) 7937 | 0.037503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032565 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4650501356 12.6546579157 2 0.6628507909 18.0370875447 3 0.7487118249 20.3734851291 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.851746361160735 @@ 2 2 -108.653945705838879 @@ 2 3 -108.568084671852461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8799 % Double Excitation Contribution : 15.1201 % ||T1||/||T2|| : 2.3693 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 | | 0.905505 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.089284 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.221910 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.181010 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.120952 | | 2 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.081247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.184261 Printed all double excitations greater than 0.077769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0113 % Double Excitation Contribution : 3.9887 % ||T1||/||T2|| : 4.9062 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 | | 0.977599 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.065608 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.046535 | | 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.041490 | | 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.062577 | | 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.067154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8919 % Double Excitation Contribution : 8.1081 % ||T1||/||T2|| : 3.3665 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 | | -0.937056 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.081851 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.071085 | | 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.094887 | | 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.081416 | | 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.099330 | | 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.097218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191721 Printed all double excitations greater than 0.056949 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3885770325 10.5737189269 2 0.6385610614 17.3761303821 3 0.7382668802 20.0892637263 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.928219464211168 @@ 2 2 -108.678235435368336 @@ 2 3 -108.578529616536812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8181 % Double Excitation Contribution (+/-): 0.8089 % / 2.3730 % ||T1||/||T2|| : 5.5161 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 | | 0.971945 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.044320 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.062599 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.061763 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.080631 | | 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.037488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.035676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8164 % Double Excitation Contribution (+/-): 0.3708 % / 0.8128 % ||T1||/||T2|| : 9.1373 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 | | 0.979095 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.022737 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | -0.026989 | | 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.029190 | | 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | 0.027019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6400 % Double Excitation Contribution (+/-): 0.9873 % / 2.3727 % ||T1||/||T2|| : 5.3630 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 | | -0.961057 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.036961 | | 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.038647 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.065421 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.047289 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.049727 | | 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.047246 | | 2 5 5 1 | 1 13 2 2 | 49 27 | (+) 7309 | 0.036883 | | 2 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.039355 | | 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.048491 | | 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.049820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196611 Printed all double excitations greater than 0.036661 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4650501356 12.6546579157 2 0.6628507909 18.0370875447 3 0.7487118249 20.3734851291 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.851746361160735 @@ 3 2 -108.653945705838879 @@ 3 3 -108.568084671852461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8799 % Double Excitation Contribution : 15.1201 % ||T1||/||T2|| : 2.3693 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 | | 0.905505 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.120952 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.181010 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.221910 | | 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.089284 | | 3 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.081247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.184261 Printed all double excitations greater than 0.077769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0113 % Double Excitation Contribution : 3.9887 % ||T1||/||T2|| : 4.9062 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 | | 0.977599 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.046535 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.065608 | | 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.041490 | | 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.062577 | | 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.067154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8919 % Double Excitation Contribution : 8.1081 % ||T1||/||T2|| : 3.3665 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 | | -0.937056 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.071085 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.081851 | | 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.081416 | | 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.094887 | | 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.097218 | | 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.099330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191721 Printed all double excitations greater than 0.056949 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3885770325 10.5737189269 2 0.6385610614 17.3761303821 3 0.7382668802 20.0892637263 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.928219464211168 @@ 3 2 -108.678235435368336 @@ 3 3 -108.578529616536798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8181 % Double Excitation Contribution (+/-): 0.8089 % / 2.3730 % ||T1||/||T2|| : 5.5161 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 | | 0.971945 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.080631 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.062599 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.044320 | | 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.037488 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.061763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.035676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8164 % Double Excitation Contribution (+/-): 0.3708 % / 0.8128 % ||T1||/||T2|| : 9.1373 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 | | 0.979095 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.022737 | | 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.029190 | | 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.027019 | | 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.026989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6400 % Double Excitation Contribution (+/-): 0.9873 % / 2.3727 % ||T1||/||T2|| : 5.3630 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 | | -0.961057 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.036961 | | 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.038647 | | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.049727 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.065421 | | 5 5 3 1 | 14 13 1 2 | 41 27 | (-) 7301 | -0.039355 | | 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.047246 | | 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.049820 | | 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.048491 | | 8 6 1 1 | 3 3 3 3 | 9 19 | (+) 11017 | -0.036883 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.047289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196611 Printed all double excitations greater than 0.036661 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7620923303 20.7375872038 2 0.7689393739 20.9239047364 3 1.0474478762 28.5025065991 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.554704166403198 @@ 4 2 -108.547857122859227 @@ 4 3 -108.269348620526031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4417 % Double Excitation Contribution : 13.5583 % ||T1||/||T2|| : 2.5250 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 | | -0.653771 | | 3 2 | 1 1 | 10 | | -0.653730 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.156175 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.133411 | | 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.074527 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.156184 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.133419 | | 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.074530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.185948 Printed all double excitations greater than 0.073643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7349 % Double Excitation Contribution : 12.2651 % ||T1||/||T2|| : 2.6746 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 | | -0.658792 | | 3 2 | 1 1 | 10 | | 0.658833 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.137037 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.137036 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.137027 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.137028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.187334 Printed all double excitations greater than 0.070043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6271 % Double Excitation Contribution : 85.3729 % ||T1||/||T2|| : 0.4139 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 | | -0.167532 | | 2 3 | 2 1 | 18 | | -0.211414 | | 3 2 | 1 1 | 10 | | -0.167531 | | 3 2 | 2 1 | 11 | | -0.211413 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.477711 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.442377 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.477712 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.442380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.076491 Printed all double excitations greater than 0.184795 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7569252620 20.5969841234 2 0.7685260909 20.9126587362 3 1.0471028010 28.4931166245 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.559871234692537 @@ 4 2 -108.548270405775668 @@ 4 3 -108.269693695754384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8830 % Double Excitation Contribution (+/-): 0.3622 % / 2.7547 % ||T1||/||T2|| : 5.5752 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 | | 0.692308 | | 3 2 | 1 1 | 10 | | 0.692489 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.068866 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.057133 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.035354 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.068845 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.057118 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.035340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1805 % Double Excitation Contribution (+/-): 0.3771 % / 3.4423 % ||T1||/||T2|| : 5.0181 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 | | 0.689779 | | 3 2 | 1 1 | 10 | | -0.689772 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.083911 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.059430 | | 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.039610 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.083912 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.059431 | | 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.039605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196143 Printed all double excitations greater than 0.039087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1597 % Double Excitation Contribution (+/-): 0.1198 % / 62.7205 % ||T1||/||T2|| : 0.7690 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 | | 0.245072 | | 2 3 | 2 1 | 18 | | 0.351636 | | 3 2 | 1 1 | 10 | | 0.245124 | | 3 2 | 2 1 | 11 | | 0.351709 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.421178 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.367104 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.421088 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.367023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.121918 Printed all double excitations greater than 0.158544 ******************************************************************************* -------------------------- 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 0.2762598426 7.5174127184 2 0.4035128694 10.9801437225 3 0.5860770645 15.9479681792 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.040536654138421 @@ 5 2 -108.913283627339169 @@ 5 3 -108.730719432208559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2571 % Double Excitation Contribution : 2.7429 % ||T1||/||T2|| : 5.9546 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 | | 0.692476 | | 7 3 | 1 1 | 51 | | -0.692476 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.035037 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.035037 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.040925 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.040925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6031 % Double Excitation Contribution : 3.3969 % ||T1||/||T2|| : 5.3328 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 | | -0.480480 | | 5 1 | 2 3 | 30 | | 0.261864 | | 6 2 | 1 1 | 43 | | 0.569029 | | 7 3 | 1 1 | 51 | | 0.569029 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.050583 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.050583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196574 Printed all double excitations greater than 0.036861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9204 % Double Excitation Contribution : 6.0796 % ||T1||/||T2|| : 3.9305 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 | | 0.865423 | | 6 2 | 1 1 | 43 | | 0.251709 | | 7 3 | 1 1 | 51 | | 0.251709 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.075101 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.102444 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.102444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.193825 Printed all double excitations greater than 0.049314 ******************************************************************************* -------------------------- 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 0.1641091431 4.4656369454 2 0.2086955725 5.6788954063 3 0.4648395280 12.6489269911 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.152687353617878 @@ 5 2 -109.108100924220381 @@ 5 3 -108.851956968770210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3918 % Double Excitation Contribution (+/-): 0.2089 % / 0.3993 % ||T1||/||T2|| : 12.7838 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 | | 0.693607 | | 7 3 | 1 1 | 51 | | 0.693607 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005095 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.004660 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005096 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.007545 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005911 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003738 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.004660 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005096 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.007545 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005911 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003738 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005095 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.012866 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.006776 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004337 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004078 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003234 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.015011 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006835 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004434 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003249 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004108 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004402 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003249 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004108 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004402 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003823 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.011659 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.012866 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009861 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004729 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003527 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011726 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006776 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.005193 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004337 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.015011 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.006835 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004434 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004078 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003234 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004438 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004438 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009758 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003195 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003754 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009758 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003754 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003974 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003387 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003601 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003391 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005860 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003974 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.004220 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006743 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.006298 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006424 | | 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003508 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003578 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008891 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009996 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008195 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003578 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003282 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009996 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009758 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003754 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009758 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003195 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003754 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003387 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003601 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003391 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005860 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003974 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003974 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009996 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.004220 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006743 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.006298 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006424 | | 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | 0.003508 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008195 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009996 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003578 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003578 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008891 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003282 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.011659 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011726 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.005193 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009861 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004729 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003823 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.003119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3561 % Double Excitation Contribution (+/-): 0.1583 % / 0.4856 % ||T1||/||T2|| : 12.4219 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 | | 0.696567 | | 7 3 | 1 1 | 51 | | -0.696567 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004768 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.004677 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005454 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.007702 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006114 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003803 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.004677 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.005454 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.007702 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.006114 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003803 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004768 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.013053 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013701 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005521 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011771 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005400 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004011 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.015394 | | 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.007076 | | 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004458 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004157 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004737 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003370 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004300 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004228 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004157 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004737 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004300 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.012421 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.013053 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011771 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005400 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003370 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004228 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007903 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013701 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004537 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.005521 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.015394 | | 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | 0.007076 | | 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004458 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004011 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004120 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004120 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009677 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003304 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003761 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003743 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003516 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005765 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003541 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.004203 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.007047 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.006250 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006661 | | 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003451 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003937 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003552 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004771 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003524 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009914 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009677 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004003 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003238 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009677 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003304 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003761 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.003743 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003516 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005765 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.003541 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004003 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.004203 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.007047 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004771 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.006250 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006661 | | 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | -0.003451 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003937 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009677 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003552 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.003524 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.009914 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003238 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005144 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.004824 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.003259 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.003668 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005088 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.005006 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005144 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.004824 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.012421 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.003259 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007903 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004537 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.003668 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005088 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.005006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4686 % Double Excitation Contribution (+/-): 0.5064 % / 1.0250 % ||T1||/||T2|| : 8.0188 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 | | 0.922925 | | 5 1 | 2 3 | 30 | | -0.329381 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.045311 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.045311 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036322 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024750 ******************************************************************************* -------------------------- 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 0.2429458613 6.6108931737 2 0.5428194908 14.7708697200 3 0.7668712342 20.8676277934 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.073850635436287 @@ 6 2 -108.773977005955800 @@ 6 3 -108.549925262523743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1839 % Double Excitation Contribution : 5.8161 % ||T1||/||T2|| : 4.0241 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 | | 0.961069 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.062363 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.061520 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.126421 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.104720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194097 Printed all double excitations greater than 0.048233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3318 % Double Excitation Contribution : 2.6682 % ||T1||/||T2|| : 6.0397 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 | | 0.931994 | | 5 2 | 2 1 | 26 | | -0.281815 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.038008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8746 % Double Excitation Contribution : 6.1254 % ||T1||/||T2|| : 3.9148 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 | | 0.263627 | | 5 2 | 2 1 | 26 | | 0.927285 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.106119 | | 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | 0.068058 | | 1 1 5 2 | 10 11 1 1 | 68 32 | 2672 | -0.093252 | | 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | 0.068759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193778 Printed all double excitations greater than 0.049499 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2058661391 5.6019026077 2 0.4951362636 13.4733431050 3 0.7515669255 20.4511763694 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.110930357593944 @@ 6 2 -108.821660233127474 @@ 6 3 -108.565229571220542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4254 % Double Excitation Contribution (+/-): 0.4914 % / 1.0832 % ||T1||/||T2|| : 7.9062 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 | | 0.980941 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026139 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.040121 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.051356 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.040052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2980 % Double Excitation Contribution (+/-): 0.1674 % / 0.5346 % ||T1||/||T2|| : 11.8936 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 | | 0.918589 | | 5 2 | 2 1 | 26 | | -0.323473 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.007433 | | 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008259 | | 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.004529 | | 5 2 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.004115 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008259 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005013 | | 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.012948 | | 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003883 | | 5 2 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.004112 | | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.011070 | | 5 2 1 1 | 11 7 3 3 | 39 21 | (-) 1719 | 0.004096 | | 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.003843 | | 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | 0.004510 | | 7 2 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.006533 | | 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.006185 | | 7 2 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | 0.003390 | | 1 2 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.004068 | | 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003619 | | 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.005843 | | 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | -0.004006 | | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.005890 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.016677 | | 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.004254 | | 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.004634 | | 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.003739 | | 5 1 1 2 | 9 7 3 1 | 37 28 | (-) 2305 | 0.003355 | | 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | 0.003947 | | 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.003905 | | 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.007058 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.009193 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.003898 | | 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.003454 | | 5 1 1 2 | 13 12 3 1 | 41 33 | (-) 2729 | 0.004285 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | 0.003983 | | 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | 0.004057 | | 5 1 1 2 | 8 13 1 1 | 8 34 | (+) 2780 | 0.003369 | | 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.004636 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.004439 | | 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006171 | | 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.009269 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.004372 | | 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | -0.005884 | | 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | -0.010776 | | 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.008247 | | 1 1 5 2 | 13 6 1 1 | 71 27 | (-) 2255 | -0.004835 | | 1 1 5 2 | 6 6 2 1 | 77 27 | (-) 2261 | -0.003702 | | 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.004441 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.004381 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.004927 | | 1 1 5 2 | 12 11 1 1 | 70 32 | (+) 2674 | -0.004310 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | -0.005420 | | 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | -0.007061 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | -0.010518 | | 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | -0.012113 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.008377 | | 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.007973 | | 1 1 5 2 | 4 11 2 1 | 75 32 | (+) 2679 | -0.004580 | | 1 1 5 2 | 4 11 2 1 | 75 32 | (-) 2679 | -0.006280 | | 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.009564 | | 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.007575 | | 6 1 1 1 | 5 11 1 3 | 5 37 | (-) 6437 | 0.003795 | | 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | 0.004637 | | 6 1 1 1 | 7 12 1 3 | 7 38 | (-) 6494 | -0.003489 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (+) 6504 | -0.004139 | | 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | 0.005004 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (+) 6505 | 0.006528 | | 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.009341 | | 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | -0.004400 | | 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | -0.008422 | | 6 1 1 1 | 6 12 3 3 | 22 38 | (-) 6509 | -0.003858 | | 6 1 1 1 | 8 12 3 3 | 24 38 | (+) 6511 | -0.003841 | | 6 1 1 1 | 3 13 1 3 | 3 39 | (-) 6545 | 0.006762 | | 6 1 1 1 | 7 13 1 3 | 7 39 | (+) 6549 | -0.003478 | | 5 1 2 1 | 4 13 1 1 | 28 13 | (-) 5140 | -0.004136 | | 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.004403 | | 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004098 | | 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.004054 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.004941 | | 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003742 | | 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | -0.003406 | | 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.005031 | | 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | 0.006208 | | 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.003547 | | 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.006886 | | 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.009800 | | 5 1 2 1 | 6 13 1 3 | 30 39 | (-) 6572 | 0.003512 | | 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.003899 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011319 | | 2 1 5 1 | 4 12 1 2 | 45 25 | (-) 5817 | -0.004341 | | 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.004380 | | 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | 0.003543 | | 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | 0.004598 | | 2 1 5 1 | 2 10 2 3 | 50 36 | (-) 6427 | 0.003872 | | 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.004338 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (+) 6586 | 0.005610 | | 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | -0.008261 | | 2 1 5 1 | 6 13 1 3 | 47 39 | (+) 6589 | -0.004544 | | 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | 0.006405 | | 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | 0.008251 | | 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.003770 | | 6 2 1 2 | 8 5 3 1 | 24 44 | (-) 6841 | 0.003442 | | 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | 0.008763 | | 5 2 2 2 | 7 5 1 1 | 31 44 | (-) 6848 | 0.003869 | | 8 2 3 2 | 3 3 1 1 | 41 42 | (-) 6748 | -0.003886 | | 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.005272 | | 2 2 5 2 | 4 5 2 1 | 52 44 | (-) 6869 | 0.003668 | | 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.005272 | | 6 5 1 5 | 6 7 3 2 | 22 74 | (-) 8489 | 0.004293 | | 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.003621 | | 7 4 1 1 | 6 2 3 2 | 22 5 | (-) 9149 | -0.004036 | | 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.003421 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.004941 | | 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003742 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.004028 | | 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.004861 | | 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | 0.006845 | | 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.007969 | | 7 2 1 3 | 3 2 1 1 | 3 18 | (+) 9845 | 0.003513 | | 8 3 1 1 | 3 3 1 3 | 3 17 | (-) 11001 | -0.003788 | | 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.005839 | | 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.007211 | | 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.004529 | | 6 3 3 1 | 3 2 1 3 | 20 16 | (-) 10987 | 0.003553 | | 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.003690 | | 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.007801 | | 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.004037 | | 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005611 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.011759 | | 4 3 5 1 | 3 3 1 3 | 28 17 | (+) 11026 | 0.003517 | | 4 3 5 1 | 3 3 1 3 | 28 17 | (-) 11026 | 0.004232 | | 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004725 | | 4 3 5 1 | 2 4 2 3 | 30 18 | (-) 11059 | 0.003819 | | 8 1 1 3 | 3 10 2 1 | 6 34 | (+) 11531 | 0.003369 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.004239 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.004275 | | 6 1 3 3 | 7 6 1 1 | 24 30 | (+) 11425 | -0.004310 | | 6 1 3 3 | 7 6 1 1 | 24 30 | (-) 11425 | 0.003904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5965 % Double Excitation Contribution (+/-): 0.5690 % / 1.8345 % ||T1||/||T2|| : 6.3723 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 | | 0.317633 | | 5 2 | 2 1 | 26 | | 0.663179 | | 6 1 | 1 2 | 9 | | 0.615328 | | 6 1 | 2 3 | 18 | | 0.204976 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060096 | | 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.031251 | | 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.035498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031006 ******************************************************************************* -------------------------- 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 0.2429458613 6.6108931737 2 0.5428194908 14.7708697200 3 0.7668712342 20.8676277934 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.073850635436287 @@ 7 2 -108.773977005955800 @@ 7 3 -108.549925262523729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1839 % Double Excitation Contribution : 5.8161 % ||T1||/||T2|| : 4.0241 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 | | 0.961069 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.062363 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.061520 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.104720 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.126421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194097 Printed all double excitations greater than 0.048233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3318 % Double Excitation Contribution : 2.6682 % ||T1||/||T2|| : 6.0397 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 | | 0.931994 | | 5 3 | 2 1 | 29 | | -0.281815 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.038008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8746 % Double Excitation Contribution : 6.1254 % ||T1||/||T2|| : 3.9148 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 | | 0.263627 | | 5 3 | 2 1 | 29 | | 0.927285 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 9 3 1 1 | 67 27 | 2251 | -0.093252 | | 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | 0.068759 | | 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.106119 | | 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | 0.068058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193778 Printed all double excitations greater than 0.049499 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24345 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2058661391 5.6019026077 2 0.4951362636 13.4733431050 3 0.7515669255 20.4511763694 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.110930357593929 @@ 7 2 -108.821660233127460 @@ 7 3 -108.565229571220542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4254 % Double Excitation Contribution (+/-): 0.4914 % / 1.0832 % ||T1||/||T2|| : 7.9062 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 | | 0.980941 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026139 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.040052 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.051356 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.040121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2980 % Double Excitation Contribution (+/-): 0.1674 % / 0.5346 % ||T1||/||T2|| : 11.8936 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 | | 0.918589 | | 5 3 | 2 1 | 29 | | -0.323473 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.007433 | | 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008259 | | 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008259 | | 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.004529 | | 5 3 1 1 | 4 3 2 2 | 18 10 | (-) 774 | 0.004115 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005013 | | 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.012948 | | 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003883 | | 5 3 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.004112 | | 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | -0.005843 | | 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | -0.004006 | | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.011070 | | 5 3 1 1 | 14 7 3 3 | 42 21 | (-) 1722 | 0.004096 | | 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.003843 | | 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | 0.004510 | | 7 3 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | 0.006533 | | 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.006185 | | 7 3 3 1 | 7 5 1 3 | 57 19 | (-) 1569 | 0.003390 | | 1 3 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.004068 | | 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003619 | | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.005890 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.004239 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.009193 | | 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.003454 | | 5 1 1 3 | 12 4 3 1 | 40 28 | (-) 2308 | 0.004285 | | 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | 0.004057 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.016677 | | 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.004254 | | 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.004634 | | 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.003739 | | 5 1 1 3 | 6 10 1 1 | 6 34 | (+) 2778 | -0.003369 | | 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.003905 | | 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.007058 | | 6 1 2 3 | 2 9 1 1 | 44 33 | (-) 2732 | 0.003355 | | 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | 0.003947 | | 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.004636 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.004927 | | 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | -0.007061 | | 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | -0.012113 | | 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.007973 | | 1 1 5 3 | 3 3 2 1 | 74 27 | (-) 2258 | -0.006280 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.004439 | | 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006171 | | 1 1 5 3 | 10 8 1 1 | 68 32 | (+) 2672 | 0.004310 | | 1 1 5 3 | 10 8 1 1 | 68 32 | (-) 2672 | -0.003702 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.004372 | | 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | -0.005884 | | 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | -0.010776 | | 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.008247 | | 1 1 5 3 | 7 8 2 1 | 78 32 | (-) 2682 | -0.004835 | | 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.009269 | | 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.004441 | | 5 4 2 1 | 5 2 1 2 | 29 5 | (-) 4701 | -0.004036 | | 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.003421 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.004941 | | 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003742 | | 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.004861 | | 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.009564 | | 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004098 | | 5 1 3 1 | 8 13 1 1 | 35 13 | (-) 6742 | -0.004136 | | 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.004403 | | 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.003899 | | 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.005272 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011319 | | 3 1 5 1 | 4 12 1 2 | 45 25 | (-) 7412 | -0.004341 | | 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.004054 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.004941 | | 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003742 | | 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | -0.003406 | | 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.004380 | | 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | 0.003543 | | 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | 0.004598 | | 7 2 1 2 | 2 2 3 1 | 18 41 | (-) 8265 | 0.003872 | | 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.004338 | | 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.005031 | | 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | 0.006208 | | 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.003547 | | 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.006886 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (+) 8424 | 0.005610 | | 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | -0.008261 | | 7 2 1 2 | 7 5 2 1 | 15 44 | (+) 8427 | -0.004544 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | -0.006845 | | 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | 0.008251 | | 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.005272 | | 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.004028 | | 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | 0.004637 | | 8 2 2 2 | 2 4 1 1 | 26 43 | (-) 8383 | 0.006762 | | 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.007575 | | 5 2 3 2 | 8 2 1 1 | 35 41 | (-) 8282 | 0.003795 | | 5 2 3 2 | 3 3 1 1 | 30 42 | (-) 8332 | -0.003489 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (+) 8342 | -0.004139 | | 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | 0.005004 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (+) 8343 | 0.006528 | | 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.009341 | | 5 2 3 2 | 3 4 1 1 | 30 43 | (+) 8387 | -0.003478 | | 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | 0.006405 | | 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | -0.004400 | | 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | -0.008422 | | 3 2 5 2 | 4 3 1 1 | 45 42 | (-) 8347 | -0.003858 | | 3 2 5 2 | 6 3 1 1 | 47 42 | (+) 8349 | -0.003841 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.007969 | | 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.009800 | | 3 2 5 2 | 5 4 2 1 | 53 43 | (-) 8410 | 0.003512 | | 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | 0.008763 | | 7 3 1 3 | 1 1 2 1 | 9 47 | (-) 8586 | -0.003886 | | 7 3 1 3 | 4 3 3 1 | 20 49 | (-) 8707 | 0.003668 | | 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.003770 | | 3 3 5 3 | 6 2 1 1 | 47 48 | (+) 8679 | -0.003513 | | 3 3 5 3 | 6 2 1 1 | 47 48 | (-) 8679 | 0.003869 | | 3 3 5 3 | 6 2 2 1 | 54 48 | (-) 8686 | 0.003442 | | 7 5 1 5 | 6 7 3 2 | 22 74 | (-) 10084 | 0.004293 | | 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.003621 | | 7 2 2 1 | 7 3 1 3 | 16 17 | (-) 11014 | 0.003904 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.004275 | | 8 1 1 2 | 3 10 2 1 | 6 31 | (-) 11438 | -0.003788 | | 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.007801 | | 8 1 1 2 | 2 13 3 1 | 8 34 | (+) 11533 | 0.003369 | | 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.004037 | | 7 1 2 2 | 1 9 1 1 | 10 30 | (-) 11411 | 0.003553 | | 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.003690 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.011759 | | 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.003898 | | 7 1 2 2 | 8 11 1 1 | 17 32 | (-) 11480 | -0.003819 | | 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005611 | | 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.004381 | | 6 1 3 2 | 1 10 1 1 | 18 31 | (+) 11450 | 0.003517 | | 6 1 3 2 | 1 10 1 1 | 18 31 | (-) 11450 | 0.004232 | | 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004725 | | 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | -0.003983 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (+) 11427 | -0.004310 | | 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.005839 | | 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | 0.005420 | | 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | 0.010518 | | 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.008377 | | 4 1 5 2 | 3 9 2 1 | 31 30 | (+) 11432 | 0.004580 | | 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.004529 | | 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.007211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5965 % Double Excitation Contribution (+/-): 0.5690 % / 1.8345 % ||T1||/||T2|| : 6.3723 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 | | 0.317633 | | 5 3 | 2 1 | 29 | | 0.663179 | | 7 1 | 1 2 | 9 | | 0.615328 | | 7 1 | 2 3 | 18 | | 0.204976 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060096 | | 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.035498 | | 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.031251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197582 Printed all double excitations greater than 0.031006 ******************************************************************************* -------------------------- 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 0.2493181117 6.7842909285 2 0.2762599488 7.5174156085 3 0.8920902119 24.2750095056 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.067478385004151 @@ 8 2 -109.040536547926962 @@ 8 3 -108.424706284837072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7276 % Double Excitation Contribution : 2.2724 % ||T1||/||T2|| : 6.5579 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 | | -0.692941 | | 7 2 | 1 1 | 10 | | 0.692946 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.030474 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.030475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197715 Printed all double excitations greater than 0.030149 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2571 % Double Excitation Contribution : 2.7429 % ||T1||/||T2|| : 5.9546 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 | | 0.692479 | | 7 2 | 1 1 | 10 | | 0.692474 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.040923 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.040923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197238 Printed all double excitations greater than 0.033123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1309 % Double Excitation Contribution : 6.8691 % ||T1||/||T2|| : 3.6821 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 | | 0.676697 | | 7 2 | 2 1 | 11 | | 0.676690 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.077844 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.091666 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.091661 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.077847 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.057269 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.057274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.193009 Printed all double excitations greater than 0.052418 ******************************************************************************* -------------------------- 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 0.2086948866 5.6788767406 2 0.2465037751 6.7077089337 3 0.8859930023 24.1090959921 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.108101610171317 @@ 8 2 -109.070292721614862 @@ 8 3 -108.430803494454949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3561 % Double Excitation Contribution (+/-): 0.1583 % / 0.4856 % ||T1||/||T2|| : 12.4218 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 | | 0.696566 | | 7 2 | 1 1 | 10 | | 0.696570 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004768 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004768 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.007703 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.006114 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003803 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.007702 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.006114 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003803 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006623 | | 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003338 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.012976 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.009600 | | 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.004781 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.004678 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005454 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.004677 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005454 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.015471 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.011176 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.005199 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004959 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.012421 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.015471 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.007903 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.011176 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004537 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.005199 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.012976 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.009600 | | 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004781 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006623 | | 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003338 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004959 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.004120 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.004120 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009677 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003761 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.003304 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003743 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003516 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005765 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.003542 | | 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.004203 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.007046 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004770 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003523 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009913 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.006251 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006661 | | 6 1 1 3 | 6 1 3 1 | 22 25 | (+) 3778 | 0.003451 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004004 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005088 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003937 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003553 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003238 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009677 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.003304 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009677 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003761 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.003542 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003743 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003516 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005765 | | 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.004203 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.007046 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.006251 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006661 | | 7 1 1 2 | 8 7 2 1 | 16 28 | (+) 6852 | 0.003451 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004770 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003937 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004003 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005088 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009678 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003553 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003524 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009914 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003238 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005144 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004824 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.003668 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004157 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004737 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005001 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004010 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.005006 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006958 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003425 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.012421 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.007903 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004537 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005144 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004824 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.003668 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003425 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004010 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006958 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005001 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.005006 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004157 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1529 % Double Excitation Contribution (+/-): 0.1914 % / 0.6558 % ||T1||/||T2|| : 10.8187 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 | | 0.697879 | | 7 2 | 1 1 | 10 | | -0.697863 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.020340 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.020340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2080 % Double Excitation Contribution (+/-): 0.3513 % / 1.4407 % ||T1||/||T2|| : 7.4029 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 | | 0.692223 | | 7 2 | 2 1 | 11 | | 0.692119 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.033699 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.040583 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.040581 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.033701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026773 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 : -109.3167964967240948 Iter. 1: Coupled cluster CCSD energy : -109.1763277050301326 Iter. 2: Coupled cluster CCSD energy : -109.2257089977243254 Iter. 3: Coupled cluster CCSD energy : -109.2305502259199415 Iter. 4: Coupled cluster CCSD energy : -109.2348281109480013 Iter. 5: Coupled cluster CCSD energy : -109.2358685269716574 Iter. 6: Coupled cluster CCSD energy : -109.2360839026090815 Iter. 7: Coupled cluster CCSD energy : -109.2361492926495146 Iter. 8: Coupled cluster CCSD energy : -109.2361652953810847 Iter. 9: Coupled cluster CCSD energy : -109.2361644242439667 Iter. 10: Coupled cluster CCSD energy : -109.2361650932203503 Iter. 11: Coupled cluster CCSD energy : -109.2361645177779081 Iter. 12: Coupled cluster CCSD energy : -109.2361647903262281 Iter. 13: Coupled cluster CCSD energy : -109.2361646692734212 Iter. 14: Coupled cluster CCSD energy : -109.2361647044846507 Iter. 15: Coupled cluster CCSD energy : -109.2361647128425659 CCSD energy converged to within 0.10D-07 is -109.236164712843 Final 2-norm of the CC vector function: 7.29783851D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7627433407 Total RSTAR energy: -109.3167964967 Total CCSD energy: -109.2361647128 +--------------------------------------------+ ! 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 0.3892115906 10.5909861295 2 0.4505023574 12.2587927360 3 0.5294473669 14.4069957203 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.846953122289690 @@ 1 2 -108.785662355393242 @@ 1 3 -108.706717345919827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0974 % Double Excitation Contribution : 98.9026 % ||T1||/||T2|| : 0.1053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.062987 | | 2 2 | 2 1 | 41 | | -0.024824 | | 3 3 | 1 1 | 47 | | 0.062987 | | 3 3 | 2 1 | 48 | | -0.024823 | | 5 5 | 1 2 | 68 | | -0.032987 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.385277 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.385278 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.764315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.020951 Printed all double excitations greater than 0.198900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0264 % Double Excitation Contribution : 99.9736 % ||T1||/||T2|| : 0.0162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011485 | | 3 3 | 5 1 | 51 | | 0.011485 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.281591 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.563191 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.281594 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.281594 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.563191 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.281595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.003248 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2856 % Double Excitation Contribution : 96.7144 % ||T1||/||T2|| : 0.1843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.120794 | | 2 2 | 2 1 | 41 | | 0.039945 | | 3 3 | 1 1 | 47 | | 0.120794 | | 3 3 | 2 1 | 48 | | -0.039945 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.255698 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.255697 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.617669 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.617668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.036253 Printed all double excitations greater than 0.196687 -------------------------- 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 0.5813067096 15.8181602191 2 0.6133779867 16.6908640622 3 0.6531431261 17.7729285474 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.654858003230359 @@ 1 2 -108.622786726135558 @@ 1 3 -108.583021586778599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9762 % Double Excitation Contribution (+/-): 70.9190 % / 10.1048 % ||T1||/||T2|| : 0.4839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.261879 | | 3 3 | 1 1 | 47 | | 0.261879 | | 5 5 | 1 2 | 68 | | 0.183191 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.799728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9002 Printed all single excitations greater than 0.087123 Printed all double excitations greater than 0.180026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2841 % Double Excitation Contribution (+/-): 0.3411 % / 1.3749 % ||T1||/||T2|| : 7.5682 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 | | 0.960877 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.041004 | | 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.041004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5272 % Double Excitation Contribution (+/-): 0.9314 % / 8.5414 % ||T1||/||T2|| : 3.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.874524 | | 5 5 | 2 2 | 69 | | -0.280969 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.064252 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.064252 | | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.068972 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.163095 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.163095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.190292 Printed all double excitations greater than 0.061556 ******************************************************************************* -------------------------- 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 0.4228073481 11.5051731955 2 0.5491333361 14.9426781912 3 0.5842760278 15.8989594769 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.813357364760179 @@ 2 2 -108.687031376739569 @@ 2 3 -108.651888685049599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4097 % Double Excitation Contribution : 45.5903 % ||T1||/||T2|| : 1.0925 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 | | 0.724515 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.506951 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.178354 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.331134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.147526 Printed all double excitations greater than 0.135041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1670 % Double Excitation Contribution : 63.8330 % ||T1||/||T2|| : 0.7527 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 | | 0.592901 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.295169 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.353357 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.578350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.120278 Printed all double excitations greater than 0.159791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6810 % Double Excitation Contribution : 87.3190 % ||T1||/||T2|| : 0.3811 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 | | -0.160697 | | 2 1 | 1 3 | 15 | | -0.086915 | | 6 5 | 1 2 | 46 | | 0.300457 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.480592 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.193581 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.733408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.071221 Printed all double excitations greater than 0.186889 ******************************************************************************* -------------------------- 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 0.3763271307 10.2403821409 2 0.4488655835 12.2142538518 3 0.5098449504 13.8735868317 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.859837582186429 @@ 2 2 -108.787299129322534 @@ 2 3 -108.726319762484565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6955 % Double Excitation Contribution (+/-): 0.1275 % / 4.1770 % ||T1||/||T2|| : 4.7150 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 | | 0.964864 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.046694 | | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.048173 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.123479 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.093593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.041495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3138 % Double Excitation Contribution (+/-): 12.3053 % / 84.3809 % ||T1||/||T2|| : 0.1851 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 | | -0.047530 | | 2 1 | 1 3 | 15 | | 0.145083 | | 2 1 | 2 3 | 16 | | -0.047664 | | 6 5 | 1 2 | 46 | | 0.067541 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.608847 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.338917 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.644314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.036408 Printed all double excitations greater than 0.196658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5306 % Double Excitation Contribution (+/-): 37.7102 % / 47.7592 % ||T1||/||T2|| : 0.4123 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 | | 0.371045 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.598747 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.519427 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.413188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.076238 Printed all double excitations greater than 0.184899 ******************************************************************************* -------------------------- 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 0.4228073481 11.5051731955 2 0.5491333361 14.9426781912 3 0.5842760278 15.8989594769 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.813357364760179 @@ 3 2 -108.687031376739569 @@ 3 3 -108.651888685049599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4097 % Double Excitation Contribution : 45.5903 % ||T1||/||T2|| : 1.0925 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 | | 0.724515 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.178354 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.506951 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.331134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.147526 Printed all double excitations greater than 0.135041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1670 % Double Excitation Contribution : 63.8330 % ||T1||/||T2|| : 0.7527 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 | | 0.592901 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.295169 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.578350 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.353357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.120278 Printed all double excitations greater than 0.159791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6810 % Double Excitation Contribution : 87.3190 % ||T1||/||T2|| : 0.3811 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 | | -0.160697 | | 3 1 | 1 3 | 15 | | -0.086915 | | 7 5 | 1 2 | 46 | | 0.300457 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.193581 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.480592 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.733408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.071221 Printed all double excitations greater than 0.186889 ******************************************************************************* -------------------------- 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 0.3763271307 10.2403821409 2 0.4488655835 12.2142538518 3 0.5098449504 13.8735868317 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.859837582186429 @@ 3 2 -108.787299129322534 @@ 3 3 -108.726319762484579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6955 % Double Excitation Contribution (+/-): 0.1275 % / 4.1770 % ||T1||/||T2|| : 4.7150 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 | | 0.964864 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.123479 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.048173 | | 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.046694 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.093593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195648 Printed all double excitations greater than 0.041495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3138 % Double Excitation Contribution (+/-): 12.3053 % / 84.3809 % ||T1||/||T2|| : 0.1851 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 | | -0.047530 | | 3 1 | 1 3 | 15 | | 0.145083 | | 3 1 | 2 3 | 16 | | -0.047664 | | 7 5 | 1 2 | 46 | | 0.067541 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.608847 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.338917 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.644314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.036408 Printed all double excitations greater than 0.196658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5306 % Double Excitation Contribution (+/-): 37.7102 % / 47.7592 % ||T1||/||T2|| : 0.4123 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 | | 0.371045 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.519427 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.598747 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.413188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.076238 Printed all double excitations greater than 0.184899 ******************************************************************************* -------------------------- 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 0.5294473368 14.4069948998 2 0.5332595363 14.5107301251 3 0.5747424521 15.6395376859 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.706717376073513 @@ 4 2 -108.702905176571306 @@ 4 3 -108.661422260741773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7267 % Double Excitation Contribution : 98.2733 % ||T1||/||T2|| : 0.1326 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 | | 0.087566 | | 2 3 | 2 1 | 18 | | -0.028958 | | 3 2 | 1 1 | 10 | | 0.087567 | | 3 2 | 2 1 | 11 | | -0.028958 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.633036 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.262306 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.633186 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.262456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.026281 Printed all double excitations greater than 0.198266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2202 % Double Excitation Contribution : 94.7798 % ||T1||/||T2|| : 0.2347 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 | | 0.151828 | | 2 3 | 2 1 | 18 | | -0.050926 | | 3 2 | 1 1 | 10 | | 0.151828 | | 3 2 | 2 1 | 11 | | -0.050926 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.225737 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.608488 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.225625 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.608600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.045696 Printed all double excitations greater than 0.194710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4545 % Double Excitation Contribution : 92.5455 % ||T1||/||T2|| : 0.2838 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 | | 0.184251 | | 3 2 | 1 1 | 10 | | -0.184251 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.461670 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.461665 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.461670 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.461665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.054606 Printed all double excitations greater than 0.192401 ******************************************************************************* -------------------------- 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 0.3874623206 10.5433860733 2 0.4466427887 12.1537685270 3 0.5506459551 14.9838386471 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.848702392221298 @@ 4 2 -108.789521924177990 @@ 4 3 -108.685518757772201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3011 % Double Excitation Contribution (+/-): 0.0728 % / 99.6261 % ||T1||/||T2|| : 0.0550 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 | | -0.035681 | | 3 2 | 1 1 | 10 | | -0.035681 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.492248 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.482272 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.492248 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.482272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.010974 Printed all double excitations greater than 0.199699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1959 % Double Excitation Contribution (+/-): 0.1738 % / 98.6302 % ||T1||/||T2|| : 0.1100 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 | | 0.073616 | | 3 2 | 1 1 | 10 | | -0.073616 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.500266 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.470472 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.500266 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.470472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.021872 Printed all double excitations greater than 0.198800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2201 % Double Excitation Contribution (+/-): 4.8577 % / 79.9222 % ||T1||/||T2|| : 0.4237 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 | | -0.259056 | | 2 3 | 2 1 | 18 | | 0.089141 | | 3 2 | 1 1 | 10 | | 0.259056 | | 3 2 | 2 1 | 11 | | -0.089141 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.380025 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.369975 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.396354 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.369975 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.396354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.078026 Printed all double excitations greater than 0.184152 ******************************************************************************* -------------------------- 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 0.2270004556 6.1769966124 2 0.3857016455 10.4954756660 3 0.6094262377 16.5833315009 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.009164257269958 @@ 5 2 -108.850463067348002 @@ 5 3 -108.626738475172900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6982 % Double Excitation Contribution : 4.3018 % ||T1||/||T2|| : 4.7166 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 | | 0.686007 | | 7 3 | 1 1 | 51 | | -0.686007 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.059825 | | 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.048204 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.059825 | | 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.048204 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.045522 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.055349 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.045522 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.055349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195651 Printed all double excitations greater than 0.041481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9857 % Double Excitation Contribution : 4.0143 % ||T1||/||T2|| : 4.8899 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 | | -0.512431 | | 5 1 | 2 3 | 30 | | 0.292577 | | 6 2 | 1 1 | 43 | | 0.542820 | | 7 3 | 1 1 | 51 | | 0.542820 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.040881 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.040881 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.050087 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.050087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7575 % Double Excitation Contribution : 6.2425 % ||T1||/||T2|| : 3.8755 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 | | 0.818581 | | 6 2 | 1 1 | 43 | | 0.281919 | | 7 3 | 1 1 | 51 | | 0.281919 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.066283 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.077628 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.077628 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.054346 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.056301 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.054346 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.056301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.193657 Printed all double excitations greater than 0.049970 ******************************************************************************* -------------------------- 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 0.0984756148 2.6796577902 2 0.1569748141 4.2715019772 3 0.4433226676 12.0634234361 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.137689098022179 @@ 5 2 -109.079189898764923 @@ 5 3 -108.792842045277311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4169 % Double Excitation Contribution (+/-): 0.1665 % / 0.4166 % ||T1||/||T2|| : 13.0573 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 | | 0.693287 | | 7 3 | 1 1 | 51 | | 0.693287 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005387 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.003588 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004675 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006897 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005555 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003327 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.003588 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.004675 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006897 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005555 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003327 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005387 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005786 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003405 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004664 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003758 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003380 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003118 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008084 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003770 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004340 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004770 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003405 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003380 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003770 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003118 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004340 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004770 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003446 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009031 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005786 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008933 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004004 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003057 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009961 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003947 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.008084 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004664 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003758 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004243 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004243 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003705 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011459 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003702 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003742 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004003 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011459 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004003 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005399 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004264 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004258 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003169 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003533 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003678 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003184 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003259 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006990 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003388 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003981 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005399 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003182 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005858 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004879 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005660 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003256 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003924 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013385 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003953 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011908 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003260 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003256 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007960 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003924 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004037 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004135 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011908 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011459 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004003 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003705 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011459 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003702 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003742 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004003 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004264 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004258 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003169 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003533 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003678 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003184 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003259 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006990 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005399 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003388 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003981 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005399 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003182 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003256 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011908 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005858 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004879 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005660 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003256 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007960 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011908 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003260 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003924 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003924 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013385 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003953 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004037 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004135 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009031 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009961 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003947 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008933 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004004 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003446 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3314 % Double Excitation Contribution (+/-): 0.0918 % / 0.5768 % ||T1||/||T2|| : 12.1887 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 | | 0.696184 | | 7 3 | 1 1 | 51 | | -0.696184 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.016860 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.016860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6386 % Double Excitation Contribution (+/-): 0.2207 % / 1.1408 % ||T1||/||T2|| : 8.5119 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 | | 0.904598 | | 5 1 | 2 3 | 30 | | -0.371173 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.036500 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.036500 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.023874 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.023874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023336 ******************************************************************************* -------------------------- 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 0.2245564105 6.1104907616 2 0.4953920512 13.4803034387 3 0.6723293340 18.2950118233 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.011608302389675 @@ 6 2 -108.740772661682286 @@ 6 3 -108.563835378834511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4061 % Double Excitation Contribution : 5.5939 % ||T1||/||T2|| : 4.1081 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 | | 0.962274 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053325 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.049767 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.130807 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.078016 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.050625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6369 % Double Excitation Contribution : 4.3631 % ||T1||/||T2|| : 4.6818 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 | | 0.911187 | | 5 2 | 2 1 | 26 | | -0.307788 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.077425 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.049079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.4671 % Double Excitation Contribution : 48.5329 % ||T1||/||T2|| : 1.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | -0.677625 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.507883 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.180885 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.355326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.143481 Printed all double excitations greater than 0.139331 ******************************************************************************* -------------------------- 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 0.1804934722 4.9114772193 2 0.4466535623 12.1540616916 3 0.6696997220 18.2234564417 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.055671240646447 @@ 6 2 -108.789511150576644 @@ 6 3 -108.566464990805159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7440 % Double Excitation Contribution (+/-): 0.2056 % / 1.0504 % ||T1||/||T2|| : 8.8668 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 | | 0.981865 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.023782 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.030990 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.046437 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.023997 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.022598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0429 % Double Excitation Contribution (+/-): 0.1292 % / 0.8279 % ||T1||/||T2|| : 10.1724 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 | | 0.907845 | | 5 2 | 2 1 | 26 | | -0.349145 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.029376 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0901 % Double Excitation Contribution (+/-): 2.9666 % / 30.9432 % ||T1||/||T2|| : 1.3961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.780142 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.268551 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.160543 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.426641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.162592 Printed all double excitations greater than 0.116464 ******************************************************************************* -------------------------- 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 0.2245564105 6.1104907616 2 0.4953920512 13.4803034387 3 0.6723293340 18.2950118233 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.011608302389675 @@ 7 2 -108.740772661682271 @@ 7 3 -108.563835378834511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4061 % Double Excitation Contribution : 5.5939 % ||T1||/||T2|| : 4.1081 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 | | 0.962274 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.053325 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.049767 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.078016 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.130807 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.050625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194326 Printed all double excitations greater than 0.047303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6369 % Double Excitation Contribution : 4.3631 % ||T1||/||T2|| : 4.6818 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 | | 0.911187 | | 5 3 | 2 1 | 29 | | -0.307788 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.077425 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.049079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.4671 % Double Excitation Contribution : 48.5329 % ||T1||/||T2|| : 1.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | -0.677625 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.180885 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.507883 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.355326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.143481 Printed all double excitations greater than 0.139331 ******************************************************************************* -------------------------- 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 0.1804934722 4.9114772193 2 0.4466535623 12.1540616916 3 0.6696997220 18.2234564417 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.055671240646447 @@ 7 2 -108.789511150576629 @@ 7 3 -108.566464990805159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7440 % Double Excitation Contribution (+/-): 0.2056 % / 1.0504 % ||T1||/||T2|| : 8.8668 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 | | 0.981865 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.023782 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.022598 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.046437 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.030990 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.023997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0429 % Double Excitation Contribution (+/-): 0.1292 % / 0.8279 % ||T1||/||T2|| : 10.1724 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 | | 0.907845 | | 5 3 | 2 1 | 29 | | -0.349145 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.029376 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.024113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199041 Printed all double excitations greater than 0.019567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0901 % Double Excitation Contribution (+/-): 2.9666 % / 30.9432 % ||T1||/||T2|| : 1.3961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.780142 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.160543 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.268551 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.426641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.162592 Printed all double excitations greater than 0.116464 ******************************************************************************* -------------------------- 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 0.2054531154 5.5906636593 2 0.2270005251 6.1769985051 3 0.8464987310 23.0344022038 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.030711597480462 @@ 8 2 -109.009164187714205 @@ 8 3 -108.389665981793740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0462 % Double Excitation Contribution : 2.9538 % ||T1||/||T2|| : 5.7319 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 | | -0.689997 | | 7 2 | 1 1 | 10 | | 0.689997 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.009787 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.009787 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.013263 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010489 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.013263 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010489 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013283 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012583 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.033006 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.018754 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.008451 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009222 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008970 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008970 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.027458 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.024039 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.009658 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009222 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014044 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.015125 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012583 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.027458 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.024039 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.009658 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009222 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.033006 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.018754 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.008451 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009222 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014044 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013283 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.015125 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.007437 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.007437 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022992 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007967 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022992 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007967 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007939 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007150 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007224 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013423 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010265 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010265 | | 6 4 1 2 | 7 3 2 1 | 15 24 | 3716 | -0.007348 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011371 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011371 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007101 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007101 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007913 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024092 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007913 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007750 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008649 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024092 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022992 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007967 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022992 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007967 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010265 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007939 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007150 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007224 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013423 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010265 | | 7 1 1 2 | 1 6 2 1 | 9 27 | 6790 | 0.007348 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007101 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011371 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011371 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007101 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024092 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024092 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007913 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007913 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007750 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008649 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012583 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.021395 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.016054 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009222 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009933 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016836 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009081 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.015847 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014044 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018677 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.021339 | | 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | 0.007124 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009222 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007266 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.007070 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.021395 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.016054 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012583 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009222 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.015847 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.021339 | | 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | -0.007124 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009222 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009081 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018677 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016836 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014044 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007266 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009933 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.007070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.006875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6983 % Double Excitation Contribution : 4.3017 % ||T1||/||T2|| : 4.7166 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 | | 0.686007 | | 7 2 | 1 1 | 10 | | 0.686007 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.045523 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.055348 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.045523 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.055348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195651 Printed all double excitations greater than 0.041481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8014 % Double Excitation Contribution : 17.1986 % ||T1||/||T2|| : 2.1942 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 | | 0.636589 | | 7 2 | 2 1 | 11 | | 0.636586 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.098819 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.122109 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.122109 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.098820 | | 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.084846 | | 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.084846 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.134642 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.113334 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.134643 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.113334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.181990 Printed all double excitations greater than 0.082943 ******************************************************************************* -------------------------- 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 0.1569744635 4.2714924379 2 0.1940998640 5.2817259748 3 0.7534761235 20.5031282895 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.079190249326274 @@ 8 2 -109.042064848827692 @@ 8 3 -108.482688589344207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3314 % Double Excitation Contribution (+/-): 0.0918 % / 0.5768 % ||T1||/||T2|| : 12.1885 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 | | 0.696184 | | 7 2 | 1 1 | 10 | | 0.696184 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005307 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005307 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.007173 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005524 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003432 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.007173 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005524 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003432 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006983 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.009175 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007492 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.003682 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004725 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.003682 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004725 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014889 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009340 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004056 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004101 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014889 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009340 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004056 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.009175 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007492 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006983 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004101 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003948 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003948 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011678 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004071 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003695 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.003764 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003785 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003824 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003912 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003278 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003796 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003507 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003290 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006790 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004904 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003687 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003898 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005805 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005588 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013899 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004010 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.004102 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005498 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003533 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004163 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003438 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005012 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003297 | | 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003287 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003963 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003931 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003846 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004097 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011787 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003695 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.003764 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003785 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011678 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004071 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004904 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003824 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003912 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003278 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003796 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003507 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003290 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006790 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003687 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003898 | | 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003287 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005805 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.004102 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005498 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003438 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003533 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005588 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003963 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004163 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005012 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003297 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011787 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003931 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013899 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004010 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003846 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004097 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005297 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006305 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.008564 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006464 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004833 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004168 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005017 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005282 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004496 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003404 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006950 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003435 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008738 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006847 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003677 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.003528 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.008564 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006464 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005297 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006305 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004833 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006847 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004496 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003435 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008738 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005282 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003404 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006950 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003677 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004168 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005017 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.003528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9257 % Double Excitation Contribution (+/-): 0.1098 % / 0.9645 % ||T1||/||T2|| : 9.5958 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 | | 0.696470 | | 7 2 | 1 1 | 10 | | -0.696470 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.022583 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.027674 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.022583 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.027674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2772 % Double Excitation Contribution (+/-): 0.6004 % / 96.1225 % ||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 | | +=============================================================================+ | 4 5 | 1 2 | 29 | | 0.073510 | | 6 3 | 2 1 | 19 | | -0.040585 | | 7 2 | 2 1 | 11 | | -0.040585 | | 8 1 | 1 3 | 7 | | -0.150897 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.675237 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.675237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.036206 Printed all double excitations greater than 0.196696 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 : -109.2361647128425659 Iter. 1: Coupled cluster CC3 energy : -109.2848486721696872 Iter. 2: Coupled cluster CC3 energy : -109.2734835233240887 Iter. 3: Coupled cluster CC3 energy : -109.2751472583915699 Iter. 4: Coupled cluster CC3 energy : -109.2755994766542500 Iter. 5: Coupled cluster CC3 energy : -109.2757837073280740 Iter. 6: Coupled cluster CC3 energy : -109.2758860982951461 Iter. 7: Coupled cluster CC3 energy : -109.2759126853141254 Iter. 8: Coupled cluster CC3 energy : -109.2759191121607785 Iter. 9: Coupled cluster CC3 energy : -109.2759200857804132 Iter. 10: Coupled cluster CC3 energy : -109.2759198877909057 Iter. 11: Coupled cluster CC3 energy : -109.2759201761984116 Iter. 12: Coupled cluster CC3 energy : -109.2759201584359232 Iter. 13: Coupled cluster CC3 energy : -109.2759201806978240 Iter. 14: Coupled cluster CC3 energy : -109.2759201844308876 CC3 energy converged to within 0.10D-07 is -109.275920184431 Final 2-norm of the CC vector function: 4.19678368D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7627433407 Total RSTAR energy: -109.2361647128 Total CC3 energy: -109.2759201844 +--------------------------------------------+ ! 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= 0.529447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3071986998 8.3593018485 2 0.3777109334 10.2780373304 3 0.4388979568 11.9430209303 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.968721484651255 @@ 1 2 -108.898209250983044 @@ 1 3 -108.837022227674694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7355 % Double Excitation Contribution : 99.2645 % ||T1||/||T2|| : 0.0861 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 | | -0.019505 | | 2 2 | 1 1 | 40 | | 0.052009 | | 2 2 | 2 1 | 41 | | -0.021143 | | 3 3 | 1 1 | 47 | | 0.052009 | | 3 3 | 2 1 | 48 | | -0.021143 | | 5 5 | 1 2 | 68 | | -0.018674 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.379787 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.379787 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.017153 Printed all double excitations greater than 0.199263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0249 % Double Excitation Contribution : 99.9751 % ||T1||/||T2|| : 0.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011167 | | 3 3 | 5 1 | 51 | | 0.011167 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.281428 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.562857 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.281428 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.281429 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.562858 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.281429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.003159 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1707 % Double Excitation Contribution : 99.8293 % ||T1||/||T2|| : 0.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 29 | | -0.014136 | | 2 2 | 1 1 | 40 | | 0.022679 | | 2 2 | 2 1 | 41 | | -0.011112 | | 3 3 | 1 1 | 47 | | -0.022679 | | 3 3 | 2 1 | 48 | | 0.011112 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.214210 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.214210 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.615655 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.615655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.008262 Printed all double excitations greater than 0.199829 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= 0.438898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310035 8.436475 2 0.380262 10.347465 3 0.442543 12.042202 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= 0.442543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309928 8.433558 2 0.380163 10.344765 3 0.442404 12.038438 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= 0.442404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309932 8.433668 2 0.380167 10.344868 3 0.442410 12.038579 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.833510516945125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7467 % Double Excitation Contribution : 99.2533 % ||T1||/||T2|| : 0.0867 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 | | -0.019231 | | 2 2 | 1 1 | 40 | | 0.052423 | | 2 2 | 2 1 | 41 | | -0.021281 | | 3 3 | 1 1 | 47 | | 0.052423 | | 3 3 | 2 1 | 48 | | -0.021281 | | 5 5 | 1 2 | 68 | | -0.019207 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.379929 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.379929 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.017282 Printed all double excitations greater than 0.199252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0250 % Double Excitation Contribution : 99.9750 % ||T1||/||T2|| : 0.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011181 | | 3 3 | 5 1 | 51 | | 0.011181 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.281411 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.562819 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.281411 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.281410 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.562817 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.281410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.003162 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1584 % Double Excitation Contribution : 99.8416 % ||T1||/||T2|| : 0.0398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 29 | | -0.013384 | | 2 2 | 1 1 | 40 | | 0.021884 | | 2 2 | 2 1 | 41 | | -0.010566 | | 2 2 | 5 1 | 44 | | 0.007973 | | 3 3 | 1 1 | 47 | | -0.021884 | | 3 3 | 2 1 | 48 | | 0.010566 | | 3 3 | 5 1 | 51 | | -0.007973 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.201550 | | 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.201550 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.622270 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.622270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.007960 Printed all double excitations greater than 0.199842 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= 0.380167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311789 8.484199 2 0.381839 10.390357 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= 0.381839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311741 8.482912 2 0.381795 10.389166 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.894125361264813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7536 % Double Excitation Contribution : 99.2464 % ||T1||/||T2|| : 0.0871 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 | | -0.019071 | | 2 2 | 1 1 | 40 | | 0.052679 | | 2 2 | 2 1 | 41 | | -0.021369 | | 3 3 | 1 1 | 47 | | 0.052679 | | 3 3 | 2 1 | 48 | | -0.021369 | | 5 5 | 1 2 | 68 | | -0.019512 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.380030 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.380030 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.017362 Printed all double excitations greater than 0.199245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0250 % Double Excitation Contribution : 99.9750 % ||T1||/||T2|| : 0.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 44 | | 0.011187 | | 3 3 | 5 1 | 51 | | 0.011187 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.281397 | | 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.562794 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.281397 | | 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.281397 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.562795 | | 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.281397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.003164 Printed all double excitations greater than 0.199975 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313745 8.537435 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313691 8.535957 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.962229529414799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7614 % Double Excitation Contribution : 99.2386 % ||T1||/||T2|| : 0.0876 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 | | -0.018898 | | 2 2 | 1 1 | 40 | | 0.052963 | | 2 2 | 2 1 | 41 | | -0.021468 | | 3 3 | 1 1 | 47 | | 0.052963 | | 3 3 | 2 1 | 48 | | -0.021468 | | 5 5 | 1 2 | 68 | | -0.019864 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.380146 | | 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.380146 | | 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.017452 Printed all double excitations greater than 0.199237 -------------------------- 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= 0.653143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4780465148 13.0083073846 2 0.5936502823 16.1540459173 3 0.6005235517 16.3410770920 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.797873669626000 @@ 1 2 -108.682269902158012 @@ 1 3 -108.675396632745574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2978 % Double Excitation Contribution (+/-): 84.1816 % / 12.5206 % ||T1||/||T2|| : 0.1847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.084875 | | 2 2 | 2 1 | 41 | | -0.043577 | | 3 3 | 1 1 | 47 | | 0.084875 | | 3 3 | 2 1 | 48 | | -0.043577 | | 5 5 | 1 2 | 68 | | 0.103722 | | 5 5 | 2 2 | 69 | | -0.041307 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.863985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8816 Printed all single excitations greater than 0.036319 Printed all double excitations greater than 0.196675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.7013 % Double Excitation Contribution (+/-): 0.6860 % / 41.6127 % ||T1||/||T2|| : 1.1680 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 | | 0.546799 | | 5 5 | 1 2 | 68 | | 0.489711 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.412112 | | 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | 0.146196 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.412112 | | 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | 0.146196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.151923 Printed all double excitations greater than 0.130075 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2328 % Double Excitation Contribution (+/-): 0.4422 % / 4.3250 % ||T1||/||T2|| : 4.4695 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 | | 0.927146 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.047477 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.047477 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.091524 | | 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.053874 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.091524 | | 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.053874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.195175 Printed all double excitations greater than 0.043668 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= 0.600524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480436 13.073324 2 0.595296 16.198832 3 0.601155 16.358260 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= 0.601155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.480410 13.072622 2 0.595284 16.198492 3 0.601151 16.358157 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.674768959710946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4592 % Double Excitation Contribution (+/-): 84.0489 % / 12.4919 % ||T1||/||T2|| : 0.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.088663 | | 2 2 | 2 1 | 41 | | -0.044097 | | 3 3 | 1 1 | 47 | | 0.088663 | | 3 3 | 2 1 | 48 | | -0.044097 | | 5 5 | 1 2 | 68 | | 0.104365 | | 5 5 | 2 2 | 69 | | -0.041479 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.863339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8818 Printed all single excitations greater than 0.037198 Printed all double excitations greater than 0.196510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.6100 % Double Excitation Contribution (+/-): 0.6490 % / 36.7410 % ||T1||/||T2|| : 1.2940 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 | | 0.612789 | | 5 5 | 1 2 | 68 | | 0.462569 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.386753 | | 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | 0.135624 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.386753 | | 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | 0.135624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.158253 Printed all double excitations greater than 0.122295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3141 % Double Excitation Contribution (+/-): 0.4489 % / 5.2371 % ||T1||/||T2|| : 4.0727 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 | | 0.915386 | | 5 5 | 1 2 | 68 | | -0.211727 | | 5 5 | 2 2 | 69 | | 0.199842 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.049155 | | 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.049155 | | 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.109245 | | 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.060375 | | 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.109245 | | 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.060375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194231 Printed all double excitations greater than 0.047690 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= 0.595284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307455 8.366275 2 0.480668 13.079633 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= 0.480668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311072 8.464695 2 0.485505 13.211263 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= 0.485505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310926 8.460725 2 0.485310 13.205963 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= 0.485310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310932 8.460886 2 0.485317 13.206158 Converged root to diff. -0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.790602780365234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2427 % Double Excitation Contribution (+/-): 0.0657 % / 99.6917 % ||T1||/||T2|| : 0.0493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.031839 | | 3 3 | 1 1 | 47 | | -0.031839 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | 0.974214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.009853 Printed all double excitations greater than 0.199757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8121 % Double Excitation Contribution (+/-): 83.7574 % / 12.4305 % ||T1||/||T2|| : 0.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.096382 | | 2 2 | 2 1 | 41 | | -0.045182 | | 3 3 | 1 1 | 47 | | 0.096383 | | 3 3 | 2 1 | 48 | | -0.045183 | | 5 5 | 1 2 | 68 | | 0.105879 | | 5 5 | 2 2 | 69 | | -0.041824 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.861945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8824 Printed all single excitations greater than 0.039049 Printed all double excitations greater than 0.196151 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315934 8.597008 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315798 8.593303 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315802 8.593404 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.960118387002538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2451 % Double Excitation Contribution (+/-): 0.0656 % / 99.6893 % ||T1||/||T2|| : 0.0496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.032010 | | 3 3 | 1 1 | 47 | | -0.032010 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | 0.974117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.009902 Printed all double excitations greater than 0.199755 ******************************************************************************* -------------------------- 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= 0.584276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3537209121 9.6252356418 2 0.4677451108 12.7279919217 3 0.5035588700 13.7025338844 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.922199272349303 @@ 2 2 -108.808175073652166 @@ 2 3 -108.772361314414070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0109 % Double Excitation Contribution : 78.9891 % ||T1||/||T2|| : 0.5157 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 | | 0.446225 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.652219 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.213723 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.511454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.091675 Printed all double excitations greater than 0.177752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1005 % Double Excitation Contribution : 87.8995 % ||T1||/||T2|| : 0.3710 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 | | -0.338516 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.311970 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.772455 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.353218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.069572 Printed all double excitations greater than 0.187509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.1826 % Double Excitation Contribution : 41.8174 % ||T1||/||T2|| : 1.1796 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 | | 0.751257 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.244742 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.296333 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.166653 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.342320 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.198755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.152555 Printed all double excitations greater than 0.129333 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= 0.503559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356852 9.710441 2 0.470963 12.815561 3 0.505632 13.758950 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= 0.505632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356775 9.708329 2 0.470885 12.813444 3 0.505586 13.757686 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.770334525050828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7959 % Double Excitation Contribution : 78.2041 % ||T1||/||T2|| : 0.5279 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 | | 0.454658 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.649538 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.212842 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.507675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.093372 Printed all double excitations greater than 0.176866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2280 % Double Excitation Contribution : 86.7720 % ||T1||/||T2|| : 0.3904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 46 | | -0.354441 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.298363 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.766045 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.361590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.072741 Printed all double excitations greater than 0.186303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.2227 % Double Excitation Contribution : 42.7773 % ||T1||/||T2|| : 1.1566 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 | | 0.745057 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.263651 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.286608 | | 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.164551 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.353839 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.196419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.151291 Printed all double excitations greater than 0.130809 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= 0.470885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358051 9.743060 2 0.472201 12.849240 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= 0.472201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358001 9.741700 2 0.472156 12.848009 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.803764522140227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1278 % Double Excitation Contribution : 77.8722 % ||T1||/||T2|| : 0.5331 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 | | 0.458177 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.648370 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.212501 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.506087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.094080 Printed all double excitations greater than 0.176490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7323 % Double Excitation Contribution : 86.2677 % ||T1||/||T2|| : 0.3990 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 | | -0.361349 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.292499 | | 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.763082 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.365131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.074114 Printed all double excitations greater than 0.185761 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361917 9.848264 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361793 9.844892 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361797 9.845003 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.914122957333817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1524 % Double Excitation Contribution : 76.8476 % ||T1||/||T2|| : 0.5489 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 | | 0.468880 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.644861 | | 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.211453 | | 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.501003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.096234 Printed all double excitations greater than 0.175326 ******************************************************************************* -------------------------- 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= 0.509845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3433892470 9.3440967325 2 0.3552612004 9.6671490192 3 0.4143360198 11.2746566278 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.932530937473643 @@ 2 2 -108.920658984024385 @@ 2 3 -108.861584164593808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4958 % Double Excitation Contribution (+/-): 5.6313 % / 65.8729 % ||T1||/||T2|| : 0.6313 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 | | -0.517300 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.448696 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.226856 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.631480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.106763 Printed all double excitations greater than 0.169120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7032 % Double Excitation Contribution (+/-): 12.1920 % / 27.1047 % ||T1||/||T2|| : 1.2429 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 | | 0.766342 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.351325 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.339507 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.350580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.155825 Printed all double excitations greater than 0.125374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7945 % Double Excitation Contribution (+/-): 15.7449 % / 15.4606 % ||T1||/||T2|| : 1.4848 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 | | 0.816841 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.387445 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.213747 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.266297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.165885 Printed all double excitations greater than 0.111724 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= 0.414336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347024 9.443008 2 0.358268 9.748960 3 0.417119 11.350392 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= 0.417119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346927 9.440352 2 0.358193 9.746940 3 0.417040 11.348248 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.858879714703406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5649 % Double Excitation Contribution (+/-): 4.7351 % / 61.6999 % ||T1||/||T2|| : 0.7108 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 | | -0.563686 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.421014 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.207277 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.616136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.115870 Printed all double excitations greater than 0.163015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.0976 % Double Excitation Contribution (+/-): 12.2394 % / 28.6629 % ||T1||/||T2|| : 1.2020 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 | | 0.755458 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.378763 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.340056 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.333379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.153750 Printed all double excitations greater than 0.127910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.2306 % Double Excitation Contribution (+/-): 16.8926 % / 16.8769 % ||T1||/||T2|| : 1.4004 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 | | 0.801457 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.401383 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.233575 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.279193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.162764 Printed all double excitations greater than 0.116223 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= 0.358193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348977 9.496139 2 0.359911 9.793680 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= 0.359911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348925 9.494724 2 0.359886 9.792984 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.916034634484589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.9910 % Double Excitation Contribution (+/-): 4.2002 % / 58.8088 % ||T1||/||T2|| : 0.7662 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 | | -0.593011 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.402144 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.194673 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.604403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.121640 Printed all double excitations greater than 0.158756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.6250 % Double Excitation Contribution (+/-): 12.3192 % / 30.0559 % ||T1||/||T2|| : 1.1661 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 | | 0.745473 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.396307 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.341101 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.322669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.151822 Printed all double excitations greater than 0.130192 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349287 9.504587 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349277 9.504314 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.926643057289624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7012 % Double Excitation Contribution (+/-): 4.0908 % / 58.2080 % ||T1||/||T2|| : 0.7779 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 | | -0.598917 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.398093 | | 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.191996 | | 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.601929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.122803 Printed all double excitations greater than 0.157859 ******************************************************************************* -------------------------- 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= 0.584276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3537209121 9.6252356418 2 0.4677451108 12.7279919217 3 0.5035588700 13.7025338844 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.922199272349303 @@ 3 2 -108.808175073652151 @@ 3 3 -108.772361314414070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0109 % Double Excitation Contribution : 78.9891 % ||T1||/||T2|| : 0.5157 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 | | 0.446225 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.213723 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.652219 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.511454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.091675 Printed all double excitations greater than 0.177752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1005 % Double Excitation Contribution : 87.8995 % ||T1||/||T2|| : 0.3710 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 | | -0.338516 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.311970 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.353218 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.772455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.069572 Printed all double excitations greater than 0.187509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.1826 % Double Excitation Contribution : 41.8174 % ||T1||/||T2|| : 1.1796 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 | | 0.751257 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.166653 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.296333 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.244742 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.198755 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.342320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.152555 Printed all double excitations greater than 0.129333 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= 0.503559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356852 9.710441 2 0.470963 12.815561 3 0.505632 13.758950 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= 0.505632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356775 9.708329 2 0.470885 12.813444 3 0.505586 13.757686 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.770334525050828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.7959 % Double Excitation Contribution : 78.2041 % ||T1||/||T2|| : 0.5279 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 | | 0.454658 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.212842 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.649538 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.507675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.093372 Printed all double excitations greater than 0.176866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2280 % Double Excitation Contribution : 86.7720 % ||T1||/||T2|| : 0.3904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 46 | | -0.354441 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.298363 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.361590 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.766045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.072741 Printed all double excitations greater than 0.186303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.2227 % Double Excitation Contribution : 42.7773 % ||T1||/||T2|| : 1.1566 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 | | 0.745057 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.164551 | | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.286608 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.263651 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.196419 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.353839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.151291 Printed all double excitations greater than 0.130809 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= 0.470885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358051 9.743060 2 0.472201 12.849240 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= 0.472201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.358001 9.741700 2 0.472156 12.848009 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.803764522140213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1278 % Double Excitation Contribution : 77.8722 % ||T1||/||T2|| : 0.5331 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 | | 0.458177 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.212501 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.648370 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.506087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.094080 Printed all double excitations greater than 0.176490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7323 % Double Excitation Contribution : 86.2677 % ||T1||/||T2|| : 0.3990 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 | | -0.361349 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.292499 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.365131 | | 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.763082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.074114 Printed all double excitations greater than 0.185761 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.358001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361917 9.848264 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361793 9.844892 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.361793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.361797 9.845003 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.914122957333817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1524 % Double Excitation Contribution : 76.8476 % ||T1||/||T2|| : 0.5489 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 | | 0.468880 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.211453 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.644861 | | 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.501003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.096234 Printed all double excitations greater than 0.175326 ******************************************************************************* -------------------------- 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= 0.509845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3433892470 9.3440967325 2 0.3552612004 9.6671490192 3 0.4143360198 11.2746566278 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.932530937473643 @@ 3 2 -108.920658984024399 @@ 3 3 -108.861584164593822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4958 % Double Excitation Contribution (+/-): 5.6313 % / 65.8729 % ||T1||/||T2|| : 0.6313 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 | | -0.517300 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.448696 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.226856 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.631480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.106763 Printed all double excitations greater than 0.169120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7032 % Double Excitation Contribution (+/-): 12.1920 % / 27.1047 % ||T1||/||T2|| : 1.2429 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 | | 0.766342 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.350580 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.351325 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.339507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.155825 Printed all double excitations greater than 0.125374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7945 % Double Excitation Contribution (+/-): 15.7449 % / 15.4606 % ||T1||/||T2|| : 1.4848 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 | | 0.816841 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.213747 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.387445 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.266297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.165885 Printed all double excitations greater than 0.111724 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= 0.414336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347024 9.443008 2 0.358268 9.748960 3 0.417119 11.350392 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= 0.417119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346927 9.440352 2 0.358193 9.746940 3 0.417040 11.348248 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.858879714703420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5649 % Double Excitation Contribution (+/-): 4.7351 % / 61.6999 % ||T1||/||T2|| : 0.7108 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 | | -0.563686 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.421014 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.207277 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.616136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.115870 Printed all double excitations greater than 0.163015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.0976 % Double Excitation Contribution (+/-): 12.2394 % / 28.6629 % ||T1||/||T2|| : 1.2020 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 | | 0.755458 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.333379 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.378763 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.340056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.153750 Printed all double excitations greater than 0.127910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.2306 % Double Excitation Contribution (+/-): 16.8926 % / 16.8769 % ||T1||/||T2|| : 1.4004 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 | | 0.801457 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.233575 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.401383 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.279193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.162764 Printed all double excitations greater than 0.116223 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= 0.358193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348977 9.496139 2 0.359911 9.793680 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= 0.359911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348925 9.494724 2 0.359886 9.792984 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.916034634484589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.9910 % Double Excitation Contribution (+/-): 4.2002 % / 58.8088 % ||T1||/||T2|| : 0.7662 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 | | -0.593011 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.402144 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.194673 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.604403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.121640 Printed all double excitations greater than 0.158756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.6250 % Double Excitation Contribution (+/-): 12.3192 % / 30.0559 % ||T1||/||T2|| : 1.1661 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 | | 0.745473 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.322669 | | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.396307 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.341101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.151822 Printed all double excitations greater than 0.130192 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.348925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349287 9.504587 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349277 9.504314 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.926643057289638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7012 % Double Excitation Contribution (+/-): 4.0908 % / 58.2080 % ||T1||/||T2|| : 0.7779 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 | | -0.598917 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.398093 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.191996 | | 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.601929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.122803 Printed all double excitations greater than 0.157859 ******************************************************************************* -------------------------- 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= 0.574742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3763743781 10.2416678086 2 0.4369526886 11.8900874914 3 0.4545839581 12.3698587399 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.899545806356741 @@ 4 2 -108.838967495817656 @@ 4 3 -108.821336226316234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0189 % Double Excitation Contribution : 99.9811 % ||T1||/||T2|| : 0.0138 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 | | -0.009724 | | 3 2 | 5 1 | 14 | | 0.009726 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.490439 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.490447 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.490443 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.490447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.002751 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0914 % Double Excitation Contribution : 99.9086 % ||T1||/||T2|| : 0.0302 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 | | 0.016565 | | 2 3 | 2 1 | 18 | | -0.008186 | | 3 2 | 1 1 | 10 | | 0.016565 | | 3 2 | 2 1 | 11 | | -0.008186 | | 4 1 | 1 3 | 7 | | 0.010463 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.318309 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.299564 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.581359 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.299564 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.581359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.006046 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2152 % Double Excitation Contribution : 97.7848 % ||T1||/||T2|| : 0.1505 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 | | 0.096042 | | 2 3 | 2 1 | 18 | | -0.039154 | | 3 2 | 1 1 | 10 | | 0.096042 | | 3 2 | 2 1 | 11 | | -0.039154 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.365408 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.605040 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.605041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.029767 Printed all double excitations greater than 0.197772 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= 0.454584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379832 10.335753 2 0.441934 12.025629 3 0.458358 12.472550 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= 0.458358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379727 10.332901 2 0.441787 12.021628 3 0.458245 12.469474 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= 0.458245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379730 10.332987 2 0.441791 12.021748 3 0.458248 12.469566 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.817672042656724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0190 % Double Excitation Contribution : 99.9810 % ||T1||/||T2|| : 0.0138 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 | | -0.009741 | | 3 2 | 5 1 | 14 | | 0.009741 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.490406 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.490413 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.490407 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.490412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.002755 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0836 % Double Excitation Contribution : 99.9164 % ||T1||/||T2|| : 0.0289 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 | | 0.015915 | | 2 3 | 2 1 | 18 | | -0.007699 | | 3 2 | 1 1 | 10 | | 0.015915 | | 3 2 | 2 1 | 11 | | -0.007699 | | 4 1 | 1 3 | 7 | | 0.009728 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.293370 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.312426 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.581262 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.312426 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.581262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.005784 Printed all double excitations greater than 0.199916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4052 % Double Excitation Contribution : 97.5948 % ||T1||/||T2|| : 0.1570 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 | | 0.100353 | | 2 3 | 2 1 | 18 | | -0.040309 | | 3 2 | 1 1 | 10 | | 0.100354 | | 3 2 | 2 1 | 11 | | -0.040309 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.358170 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.600575 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.600575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.031017 Printed all double excitations greater than 0.197580 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= 0.441791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380184 10.345332 2 0.442430 12.039137 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= 0.442430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380166 10.344853 2 0.442406 12.038471 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.833514486851925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0190 % Double Excitation Contribution : 99.9810 % ||T1||/||T2|| : 0.0138 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 | | -0.009738 | | 3 2 | 5 1 | 14 | | 0.009738 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.490402 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.490408 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.490403 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.490408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.002754 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0823 % Double Excitation Contribution : 99.9177 % ||T1||/||T2|| : 0.0287 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 | | 0.015772 | | 2 3 | 2 1 | 18 | | -0.007622 | | 2 3 | 5 1 | 21 | | -0.005738 | | 3 2 | 1 1 | 10 | | 0.015772 | | 3 2 | 2 1 | 11 | | -0.007622 | | 3 2 | 5 1 | 14 | | -0.005738 | | 4 1 | 1 3 | 7 | | 0.009645 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.290551 | | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.314100 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.581091 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.314100 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.581091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.005737 Printed all double excitations greater than 0.199918 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381839 10.390372 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381795 10.389168 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.894125274517037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0190 % Double Excitation Contribution : 99.9810 % ||T1||/||T2|| : 0.0138 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 | | -0.009748 | | 3 2 | 5 1 | 14 | | 0.009748 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.490386 | | 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.490390 | | 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.490386 | | 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.490390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.002757 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.550646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3088993262 8.4055782479 2 0.3611563935 9.8275653836 3 0.4528612870 12.3229824752 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.967020858213786 @@ 4 2 -108.914763790922592 @@ 4 3 -108.823058897400912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2422 % Double Excitation Contribution (+/-): 0.0657 % / 99.6922 % ||T1||/||T2|| : 0.0493 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 | | -0.031805 | | 3 2 | 1 1 | 10 | | -0.031805 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487842 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.486412 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487842 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.486412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.009842 Printed all double excitations greater than 0.199758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7211 % Double Excitation Contribution (+/-): 0.1930 % / 99.0859 % ||T1||/||T2|| : 0.0852 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 | | 0.056997 | | 2 3 | 2 1 | 18 | | -0.017061 | | 3 2 | 1 1 | 10 | | -0.056997 | | 3 2 | 2 1 | 11 | | 0.017061 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.471615 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.492913 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.471615 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.492913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.016983 Printed all double excitations greater than 0.199278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7480 % Double Excitation Contribution (+/-): 2.0919 % / 96.1601 % ||T1||/||T2|| : 0.1334 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 | | -0.083721 | | 2 3 | 2 1 | 18 | | 0.039171 | | 3 2 | 1 1 | 10 | | 0.083721 | | 3 2 | 2 1 | 11 | | -0.039171 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.821748 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.285450 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.285450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.026442 Printed all double excitations greater than 0.198244 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= 0.452861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311907 8.487413 2 0.364706 9.924151 3 0.457365 12.445539 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= 0.457365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311772 8.483753 2 0.364549 9.919874 3 0.457167 12.440156 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= 0.457167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311778 8.483914 2 0.364556 9.920062 3 0.457176 12.440386 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.818744387137883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2430 % Double Excitation Contribution (+/-): 0.0657 % / 99.6913 % ||T1||/||T2|| : 0.0494 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 | | -0.031864 | | 3 2 | 1 1 | 10 | | -0.031864 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487915 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.486278 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487915 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.486278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.009859 Printed all double excitations greater than 0.199757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7340 % Double Excitation Contribution (+/-): 0.1898 % / 99.0762 % ||T1||/||T2|| : 0.0860 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 | | 0.057494 | | 2 3 | 2 1 | 18 | | -0.017243 | | 3 2 | 1 1 | 10 | | -0.057494 | | 3 2 | 2 1 | 11 | | 0.017243 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.473446 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.491863 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.473446 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.491863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.017134 Printed all double excitations greater than 0.199265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9479 % Double Excitation Contribution (+/-): 2.2075 % / 95.8446 % ||T1||/||T2|| : 0.1409 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 | | -0.088710 | | 2 3 | 2 1 | 18 | | 0.040722 | | 3 2 | 1 1 | 10 | | 0.088710 | | 3 2 | 2 1 | 11 | | -0.040722 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.812965 | | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.288141 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.288141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9198 Printed all single excitations greater than 0.027914 Printed all double excitations greater than 0.198042 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= 0.364556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314456 8.556781 2 0.367675 10.004953 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= 0.367675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314368 8.554392 2 0.367575 10.002224 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= 0.367575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314371 8.554469 2 0.367578 10.002312 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.908341977355420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2442 % Double Excitation Contribution (+/-): 0.0656 % / 99.6901 % ||T1||/||T2|| : 0.0495 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 | | -0.031949 | | 3 2 | 1 1 | 10 | | -0.031949 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488026 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.486117 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488026 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.486117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.009884 Printed all double excitations greater than 0.199756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7465 % Double Excitation Contribution (+/-): 0.1871 % / 99.0664 % ||T1||/||T2|| : 0.0867 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 | | 0.057973 | | 2 3 | 2 1 | 18 | | -0.017412 | | 3 2 | 1 1 | 10 | | -0.057973 | | 3 2 | 2 1 | 11 | | 0.017412 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.475052 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.490875 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.475052 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.490875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.017280 Printed all double excitations greater than 0.199252 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315841 8.594460 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315801 8.593370 Converged root to diff. 0.000040 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.960119620447344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2448 % Double Excitation Contribution (+/-): 0.0657 % / 99.6896 % ||T1||/||T2|| : 0.0495 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 | | -0.031987 | | 3 2 | 1 1 | 10 | | -0.031987 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488072 | | 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.486045 | | 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488072 | | 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.486045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.009895 Printed all double excitations greater than 0.199755 ******************************************************************************* -------------------------- 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= 0.609426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2042051971 5.5567060770 2 0.3081195293 8.3843588939 3 0.5658703878 15.3981165356 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.071714987291287 @@ 5 2 -108.967800655149333 @@ 5 3 -108.710049796625881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9123 % Double Excitation Contribution : 4.0877 % ||T1||/||T2|| : 4.8439 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 | | 0.688743 | | 7 3 | 1 1 | 51 | | -0.688743 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.055457 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.064268 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.055457 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.064268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195870 Printed all double excitations greater than 0.040436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4537 % Double Excitation Contribution : 3.5463 % ||T1||/||T2|| : 5.2152 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 | | -0.327681 | | 5 1 | 2 3 | 30 | | 0.232615 | | 6 2 | 1 1 | 43 | | 0.625669 | | 7 3 | 1 1 | 51 | | 0.625669 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.059823 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.059823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196422 Printed all double excitations greater than 0.037663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9971 % Double Excitation Contribution : 8.0029 % ||T1||/||T2|| : 3.3905 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 | | 0.884866 | | 6 2 | 1 1 | 43 | | 0.198258 | | 7 3 | 1 1 | 51 | | 0.198258 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.077482 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.090682 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.090682 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.062160 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.068954 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.062160 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.068954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.191830 Printed all double excitations greater than 0.056579 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= 0.565870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205535 5.592883 2 0.312026 8.490653 3 0.567049 15.430191 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= 0.567049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205501 5.591977 2 0.311934 8.488145 3 0.567021 15.429419 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.708899448901320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9049 % Double Excitation Contribution : 4.0951 % ||T1||/||T2|| : 4.8393 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 | | 0.688676 | | 7 3 | 1 1 | 51 | | -0.688676 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.055241 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.064114 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.055241 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.064114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4286 % Double Excitation Contribution : 3.5714 % ||T1||/||T2|| : 5.1962 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 | | -0.334326 | | 5 1 | 2 3 | 30 | | 0.235037 | | 6 2 | 1 1 | 43 | | 0.623320 | | 7 3 | 1 1 | 51 | | 0.623320 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.059727 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.059727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0302 % Double Excitation Contribution : 7.9698 % ||T1||/||T2|| : 3.3981 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 | | 0.883300 | | 6 2 | 1 1 | 43 | | 0.201171 | | 7 3 | 1 1 | 51 | | 0.201171 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.077316 | | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.090442 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.090442 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.062086 | | 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.068810 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.062086 | | 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.068810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.191865 Printed all double excitations greater than 0.056462 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= 0.311934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211918 5.766580 2 0.329287 8.960355 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= 0.329287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211542 5.756349 2 0.328337 8.934513 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= 0.328337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211562 5.756889 2 0.328385 8.935800 Converged root to diff. -0.000047 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.947535559019045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8759 % Double Excitation Contribution : 4.1241 % ||T1||/||T2|| : 4.8216 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 | | 0.688386 | | 7 3 | 1 1 | 51 | | -0.688386 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.054160 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.063387 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.054160 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.063387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3156 % Double Excitation Contribution : 3.6844 % ||T1||/||T2|| : 5.1129 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 | | -0.364501 | | 5 1 | 2 3 | 30 | | 0.245276 | | 6 2 | 1 1 | 43 | | 0.612213 | | 7 3 | 1 1 | 51 | | 0.612213 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.038515 | | 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.038515 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.059107 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.059107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196281 Printed all double excitations greater than 0.038389 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213950 5.821887 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.213950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213907 5.820694 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.062013620736579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8664 % Double Excitation Contribution : 4.1336 % ||T1||/||T2|| : 4.8158 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 | | 0.688277 | | 7 3 | 1 1 | 51 | | -0.688277 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.041279 | | 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.041279 | | 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.053712 | | 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.063065 | | 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.053712 | | 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.063065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040663 ******************************************************************************* -------------------------- 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= 0.443323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1004568130 2.7335689361 2 0.1494934505 4.0679237194 3 0.4368423833 11.8870859325 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.175463371393604 @@ 5 2 -109.126426733897020 @@ 5 3 -108.839077801083121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3547 % Double Excitation Contribution (+/-): 0.1594 % / 0.4859 % ||T1||/||T2|| : 12.4080 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 | | 0.694933 | | 7 3 | 1 1 | 51 | | 0.694933 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005247 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.003565 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004857 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006881 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005577 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003285 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.003565 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.004857 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006881 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005577 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003285 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005247 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008787 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003294 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004201 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004879 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003863 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003521 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003873 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010852 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004081 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004641 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005073 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004201 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003521 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004081 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003873 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004641 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005073 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003905 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005519 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008787 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009563 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004427 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003394 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008403 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003294 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010852 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004879 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003863 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004098 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004098 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004116 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012249 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003908 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003906 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004118 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012249 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004118 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005742 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004377 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004846 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003611 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003737 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003683 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003278 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003402 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007315 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003705 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004591 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005742 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005906 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004855 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005725 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003290 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004004 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015701 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004500 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003721 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003543 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012657 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003307 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003290 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008260 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004004 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004185 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004292 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012657 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012249 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004118 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004116 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012249 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003908 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003906 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004118 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004377 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004846 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003611 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003737 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003683 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003278 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003402 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007315 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005742 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003705 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004591 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005742 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003290 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012657 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005906 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004855 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005725 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003290 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008260 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012657 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003307 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004004 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004004 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015701 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004500 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003721 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003543 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004185 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004292 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005519 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008403 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009563 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004427 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003905 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.003213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3246 % Double Excitation Contribution (+/-): 0.1050 % / 0.5704 % ||T1||/||T2|| : 12.1271 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 | | 0.697877 | | 7 3 | 1 1 | 51 | | -0.697877 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004862 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004643 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006869 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005329 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003297 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004643 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006869 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005329 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003297 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004862 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010883 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.012102 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004261 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004047 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004132 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012945 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005305 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004700 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003592 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003503 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009825 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003911 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004365 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005258 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003565 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004547 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004011 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.004047 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004132 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003503 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003911 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004365 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005258 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004547 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006118 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010883 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012945 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005305 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003565 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004011 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004242 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.012102 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004261 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009825 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004700 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003592 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003678 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003678 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003992 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012312 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003922 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003889 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004167 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003882 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004115 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003695 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003936 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003439 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003348 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003339 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006963 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003922 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004352 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005133 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005623 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003802 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005362 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004021 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003997 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003503 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005692 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004044 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015786 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004441 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003981 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003703 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012448 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003302 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003498 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004183 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003951 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004238 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003992 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012312 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003922 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003889 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004167 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003882 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004115 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003695 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003936 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003439 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003348 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003339 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006963 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003922 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004352 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005133 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003498 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004183 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005623 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005692 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003802 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005362 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003503 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004021 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012448 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | 0.003302 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003997 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.004044 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.015786 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004441 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003981 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003703 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003951 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004238 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005624 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006714 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.007279 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004849 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005320 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007420 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003594 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005624 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006714 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006118 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.007279 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004242 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003594 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004849 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005320 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2338 % Double Excitation Contribution (+/-): 0.2510 % / 1.5152 % ||T1||/||T2|| : 7.4577 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 | | 0.908974 | | 5 1 | 2 3 | 30 | | -0.356887 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.041254 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.041254 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.035433 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.035433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026580 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= 0.436842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.100503 2.734839 2 0.149605 4.070969 3 0.436876 11.888008 Converged root to diff. -0.000034 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.839043912716733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3547 % Double Excitation Contribution (+/-): 0.1594 % / 0.4859 % ||T1||/||T2|| : 12.4080 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 | | 0.694932 | | 7 3 | 1 1 | 51 | | 0.694932 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005247 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.003565 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004857 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006881 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005577 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003285 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.003565 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.004857 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006881 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005577 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003285 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005247 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008787 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003294 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004202 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004879 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003863 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003521 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003873 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010852 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004081 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004641 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005073 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004202 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003521 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004081 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003873 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004641 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005073 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003905 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005519 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008787 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009563 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004427 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003394 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008403 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003294 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010852 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004879 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003863 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004098 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004098 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004116 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012249 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003908 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003906 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004118 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012249 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004118 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005742 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004377 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004846 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003611 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003737 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003683 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003278 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003402 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007315 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003705 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004591 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005742 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005906 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004855 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005725 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003290 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004004 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015701 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004500 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003721 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003543 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012657 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003307 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003290 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008260 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004004 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004185 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004292 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012657 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012249 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004118 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004116 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012249 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003908 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003906 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004118 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004377 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004846 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003611 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003737 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003683 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003278 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003402 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007315 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005742 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003705 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004591 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005742 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003290 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012657 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005906 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004855 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005725 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003290 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008260 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012657 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003307 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004004 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004004 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015701 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004500 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003721 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003543 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004185 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004292 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005519 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008403 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009563 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004427 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003905 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.003213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3246 % Double Excitation Contribution (+/-): 0.1050 % / 0.5704 % ||T1||/||T2|| : 12.1271 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 | | 0.697877 | | 7 3 | 1 1 | 51 | | -0.697877 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004862 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004643 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006869 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005329 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003297 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004643 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006869 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005329 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003297 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004862 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010883 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.012102 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004261 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004047 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004132 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012945 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005305 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004700 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003592 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003503 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009825 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003911 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004365 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005258 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003565 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004547 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004011 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.004047 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004132 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003503 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003911 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004365 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005258 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004547 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006118 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010883 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012945 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005305 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003565 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004011 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004242 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.012102 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004261 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009825 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004700 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003592 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003678 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003678 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003992 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012312 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003922 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003889 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004167 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003882 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004115 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003695 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003936 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003439 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003348 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003339 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006963 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003922 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004352 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005133 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005623 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003802 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005362 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004021 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003997 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003503 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005692 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004044 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015786 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004441 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003981 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003703 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012448 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003302 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003498 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004183 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003951 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004238 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003992 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012312 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003922 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003889 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004167 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003882 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004115 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003695 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003936 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003439 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003348 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003339 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006963 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003922 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004352 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005133 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003498 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004183 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005623 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005692 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003802 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005362 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003503 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004021 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012448 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | 0.003302 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003997 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.004044 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.015786 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004441 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003981 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003703 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003951 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004238 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005624 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006714 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.007279 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004849 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005320 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007420 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003594 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005624 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006714 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006118 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.007279 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004242 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003594 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004849 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005320 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2338 % Double Excitation Contribution (+/-): 0.2510 % / 1.5152 % ||T1||/||T2|| : 7.4577 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 | | 0.908974 | | 5 1 | 2 3 | 30 | | -0.356887 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.041254 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.041254 | | 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.035433 | | 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.035433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026580 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= 0.149605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102479 2.788590 2 0.153939 4.188881 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= 0.153939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102456 2.787963 2 0.153885 4.187433 Converged root to diff. 0.000053 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.122034840167515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3599 % Double Excitation Contribution (+/-): 0.1588 % / 0.4813 % ||T1||/||T2|| : 12.4589 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 | | 0.694737 | | 7 3 | 1 1 | 51 | | 0.694737 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005293 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.003591 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004864 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006909 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005598 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003297 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.003591 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.004864 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006909 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005598 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003297 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005293 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008639 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003241 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004088 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004861 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003864 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003509 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003754 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010728 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004049 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004600 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005031 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004088 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003509 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004049 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003754 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004600 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005031 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003871 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005646 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008639 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009444 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004388 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003378 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008492 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003241 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003222 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010728 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004861 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003864 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004132 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004132 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004083 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012205 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003896 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003896 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004112 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012205 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004112 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005729 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004378 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004808 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003571 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003726 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003688 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003279 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003397 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007307 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003686 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004537 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005729 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003210 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005917 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004856 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005726 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003289 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004001 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015494 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004458 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003577 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003468 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012616 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003306 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003289 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008234 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004001 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004188 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004290 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012616 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012205 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004112 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004083 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012205 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003896 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003896 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004112 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004378 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004808 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003571 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003726 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003688 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003279 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003397 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007307 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005729 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003686 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004537 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005729 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003210 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003289 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012616 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005917 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004856 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005726 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003289 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008234 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012616 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003306 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004001 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004001 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015494 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004458 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003577 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003468 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004188 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004290 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005646 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008492 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003222 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009444 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004388 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003871 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3239 % Double Excitation Contribution (+/-): 0.1034 % / 0.5727 % ||T1||/||T2|| : 12.1208 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 | | 0.697688 | | 7 3 | 1 1 | 51 | | -0.697688 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004910 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.003334 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004682 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006913 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005368 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003318 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003334 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004682 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006913 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005368 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003318 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004910 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011523 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.012563 | | 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004482 | | 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003825 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004002 | | 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012889 | | 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005278 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004669 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003593 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003494 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009688 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003881 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004331 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005218 | | 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003540 | | 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004517 | | 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003991 | | 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.003825 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004002 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003494 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003881 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004331 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005218 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004517 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005879 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.011523 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012889 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005278 | | 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003540 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003991 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004148 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.012563 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004482 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009688 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004669 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003593 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003709 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003709 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003972 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012269 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003915 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003888 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004164 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003882 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004097 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003655 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003930 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003447 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003354 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003337 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006962 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003914 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004321 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005116 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005665 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003832 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005384 | | 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004014 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003995 | | 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003513 | | 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005699 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003730 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015647 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004414 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003764 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003634 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012401 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003307 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003504 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004180 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003956 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004236 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003972 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012269 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003915 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003888 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004164 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003882 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004097 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003655 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003930 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003447 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003354 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003337 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006962 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003914 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004321 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005116 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003504 | | 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004180 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.005665 | | 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005699 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003832 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005384 | | 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003513 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004014 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012401 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | 0.003307 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003995 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.003730 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.015647 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004414 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003764 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003634 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003956 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004236 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005611 | | 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006697 | | 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.007210 | | 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004841 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005304 | | 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007398 | | 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003558 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005611 | | 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006697 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005879 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.007210 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004148 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003558 | | 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004841 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005304 | | 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 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= 0.102456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102761 2.796274 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102760 2.796232 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.173160561508510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3608 % Double Excitation Contribution (+/-): 0.1586 % / 0.4806 % ||T1||/||T2|| : 12.4677 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 | | 0.694716 | | 7 3 | 1 1 | 51 | | 0.694716 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005297 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.003591 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004867 | | 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006908 | | 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005601 | | 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003298 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.003591 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.004867 | | 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006908 | | 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005601 | | 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003298 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005297 | | 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008614 | | 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003236 | | 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004076 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004855 | | 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003863 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003508 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003740 | | 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010706 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004045 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004592 | | 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005023 | | 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004076 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003508 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004045 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003740 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004592 | | 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005023 | | 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003862 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005654 | | 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008614 | | 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009419 | | 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004379 | | 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003373 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008504 | | 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003236 | | 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003229 | | 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010706 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004855 | | 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.003863 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004134 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004134 | | 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004078 | | 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012197 | | 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003895 | | 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003896 | | 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004112 | | 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012197 | | 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004112 | | 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005727 | | 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004378 | | 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004801 | | 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003568 | | 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003723 | | 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003688 | | 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003278 | | 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003396 | | 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007304 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003683 | | 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004531 | | 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005727 | | 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003213 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005918 | | 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004852 | | 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005727 | | 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003288 | | 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004000 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015471 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004453 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003564 | | 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003460 | | 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012610 | | 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003306 | | 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003288 | | 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008226 | | 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004000 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004188 | | 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004289 | | 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012610 | | 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012197 | | 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004112 | | 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004078 | | 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012197 | | 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003895 | | 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003896 | | 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004112 | | 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.004378 | | 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004801 | | 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003568 | | 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003723 | | 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003688 | | 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003278 | | 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003396 | | 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007304 | | 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005727 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003683 | | 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004531 | | 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005727 | | 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003213 | | 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003288 | | 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012610 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005918 | | 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004852 | | 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005727 | | 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003288 | | 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008226 | | 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012610 | | 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003306 | | 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004000 | | 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004000 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015471 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004453 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003564 | | 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003460 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004188 | | 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004289 | | 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005654 | | 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008504 | | 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003229 | | 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009419 | | 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004379 | | 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003862 | | 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.003198 ******************************************************************************* -------------------------- 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= 0.672329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2126203476 5.7856939693 2 0.4741694315 12.9028065799 3 0.5992849994 16.3073743707 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.063299836834688 @@ 6 2 -108.801750752977640 @@ 6 3 -108.676635185004358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3470 % Double Excitation Contribution : 6.6530 % ||T1||/||T2|| : 3.7458 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 | | 0.958435 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063452 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056550 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.144821 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.086838 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193232 Printed all double excitations greater than 0.051587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0299 % Double Excitation Contribution : 5.9701 % ||T1||/||T2|| : 3.9686 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 | | 0.911846 | | 5 2 | 2 1 | 26 | | -0.279206 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.124098 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193938 Printed all double excitations greater than 0.048868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.2965 % Double Excitation Contribution : 66.7035 % ||T1||/||T2|| : 0.7065 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 | | 0.150229 | | 6 1 | 1 2 | 9 | | -0.527124 | | 6 1 | 1 3 | 17 | | 0.117825 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.601059 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.224695 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.438654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.115406 Printed all double excitations greater than 0.163344 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= 0.599285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213797 5.817719 2 0.475838 12.948222 3 0.602612 16.397900 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= 0.602612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213748 5.816369 2 0.475769 12.946332 3 0.602470 16.394046 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= 0.602470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213750 5.816425 2 0.475772 12.946413 3 0.602477 16.394227 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.673443394206160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3634 % Double Excitation Contribution : 6.6366 % ||T1||/||T2|| : 3.7507 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 | | 0.958478 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063128 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056381 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.144779 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.086818 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193250 Printed all double excitations greater than 0.051523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1045 % Double Excitation Contribution : 5.8955 % ||T1||/||T2|| : 3.9953 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 | | 0.911966 | | 5 2 | 2 1 | 26 | | -0.280044 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.122069 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194015 Printed all double excitations greater than 0.048561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8065 % Double Excitation Contribution : 66.1935 % ||T1||/||T2|| : 0.7146 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 | | 0.147633 | | 6 1 | 1 2 | 9 | | -0.532145 | | 6 1 | 1 3 | 17 | | 0.119289 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.598145 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.222236 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.437748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.116287 Printed all double excitations greater than 0.162719 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= 0.475772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215555 5.865538 2 0.478325 13.015879 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= 0.478325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215522 5.864659 2 0.478277 13.014586 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.797642922405871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3953 % Double Excitation Contribution : 6.6047 % ||T1||/||T2|| : 3.7604 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 | | 0.958581 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.062617 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056104 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.144610 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.086691 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.060049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193283 Printed all double excitations greater than 0.051399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2169 % Double Excitation Contribution : 5.7831 % ||T1||/||T2|| : 4.0363 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 | | 0.912137 | | 5 2 | 2 1 | 26 | | -0.281364 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.118983 | | 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048096 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218564 5.947429 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218535 5.946637 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.057385288863642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4664 % Double Excitation Contribution : 6.5336 % ||T1||/||T2|| : 3.7822 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 | | 0.958840 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.061710 | | 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.055612 | | 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.144032 | | 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.086261 | | 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.059601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193356 Printed all double excitations greater than 0.051122 ******************************************************************************* -------------------------- 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= 0.669700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1704099892 4.6370916893 2 0.4309218136 11.7259790356 3 0.5731094426 15.5951012361 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.105510195231474 @@ 6 2 -108.844998370784594 @@ 6 3 -108.702810741862677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5503 % Double Excitation Contribution (+/-): 0.2517 % / 1.1980 % ||T1||/||T2|| : 8.2450 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 | | 0.982849 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025947 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.028428 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052487 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024323 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.024145 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7764 % Double Excitation Contribution (+/-): 0.1415 % / 1.0821 % ||T1||/||T2|| : 8.9846 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 | | 0.918663 | | 5 2 | 2 1 | 26 | | -0.324467 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.044406 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.022479 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.032406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6595 % Double Excitation Contribution (+/-): 14.0871 % / 71.2535 % ||T1||/||T2|| : 0.4145 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 | | -0.125613 | | 6 1 | 1 2 | 9 | | 0.340997 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.548023 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.357969 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.588699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.076575 Printed all double excitations greater than 0.184760 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= 0.573109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171921 4.678211 2 0.432795 11.776956 3 0.578064 15.729927 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= 0.578064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171856 4.676427 2 0.432712 11.774706 3 0.577826 15.723440 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= 0.577826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171859 4.676512 2 0.432716 11.774814 3 0.577837 15.723737 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.698083453164671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5548 % Double Excitation Contribution (+/-): 0.2500 % / 1.1952 % ||T1||/||T2|| : 8.2580 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 | | 0.982785 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025894 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.028760 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052429 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024319 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.024134 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7925 % Double Excitation Contribution (+/-): 0.1411 % / 1.0665 % ||T1||/||T2|| : 9.0450 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 | | 0.918203 | | 5 2 | 2 1 | 26 | | -0.325585 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.043501 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.022197 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.032065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7374 % Double Excitation Contribution (+/-): 13.6363 % / 70.6263 % ||T1||/||T2|| : 0.4322 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 | | -0.126733 | | 6 1 | 1 2 | 9 | | 0.356427 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.541119 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.352074 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.590483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.079341 Printed all double excitations greater than 0.183589 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= 0.432716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173794 4.729185 2 0.435141 11.840799 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= 0.435141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173768 4.728476 2 0.435108 11.839879 Converged root to diff. 0.000034 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.840812624812628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5615 % Double Excitation Contribution (+/-): 0.2475 % / 1.1909 % ||T1||/||T2|| : 8.2776 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 | | 0.982709 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025817 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029151 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052319 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024295 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.024101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8133 % Double Excitation Contribution (+/-): 0.1404 % / 1.0463 % ||T1||/||T2|| : 9.1252 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 | | 0.917611 | | 5 2 | 2 1 | 26 | | -0.327004 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.042336 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.021853 | | 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.031517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021787 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176556 4.804337 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176534 4.803735 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.099386173273217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5753 % Double Excitation Contribution (+/-): 0.2433 % / 1.1815 % ||T1||/||T2|| : 8.3180 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 | | 0.982622 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025702 | | 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029618 | | 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052039 | | 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024215 | | 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.023959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023872 ******************************************************************************* -------------------------- 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= 0.672329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2126203476 5.7856939693 2 0.4741694315 12.9028065799 3 0.5992849994 16.3073743707 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.063299836834702 @@ 7 2 -108.801750752977640 @@ 7 3 -108.676635185004372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3470 % Double Excitation Contribution : 6.6530 % ||T1||/||T2|| : 3.7458 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 | | 0.958435 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063452 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056550 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.086838 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.144821 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193232 Printed all double excitations greater than 0.051587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0299 % Double Excitation Contribution : 5.9701 % ||T1||/||T2|| : 3.9686 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 | | 0.911846 | | 5 3 | 2 1 | 29 | | -0.279206 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.124098 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.061322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.193938 Printed all double excitations greater than 0.048868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.2965 % Double Excitation Contribution : 66.7035 % ||T1||/||T2|| : 0.7065 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 | | 0.150229 | | 7 1 | 1 2 | 9 | | -0.527124 | | 7 1 | 1 3 | 17 | | 0.117825 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.224695 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.601059 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.438654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.115406 Printed all double excitations greater than 0.163344 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= 0.599285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213797 5.817719 2 0.475838 12.948222 3 0.602612 16.397900 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= 0.602612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213748 5.816369 2 0.475769 12.946332 3 0.602470 16.394046 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= 0.602470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213750 5.816425 2 0.475772 12.946413 3 0.602477 16.394227 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.673443394206160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3634 % Double Excitation Contribution : 6.6366 % ||T1||/||T2|| : 3.7507 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 | | 0.958478 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063128 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056381 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.086818 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.144779 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193250 Printed all double excitations greater than 0.051523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1045 % Double Excitation Contribution : 5.8955 % ||T1||/||T2|| : 3.9953 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 | | 0.911966 | | 5 3 | 2 1 | 29 | | -0.280044 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.122069 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.061152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194015 Printed all double excitations greater than 0.048561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8065 % Double Excitation Contribution : 66.1935 % ||T1||/||T2|| : 0.7146 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 | | 0.147633 | | 7 1 | 1 2 | 9 | | -0.532145 | | 7 1 | 1 3 | 17 | | 0.119289 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.222236 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.598145 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.437748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.116287 Printed all double excitations greater than 0.162719 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= 0.475772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215555 5.865538 2 0.478325 13.015879 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= 0.478325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215522 5.864659 2 0.478277 13.014586 Converged root to diff. 0.000048 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.797642922405871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3953 % Double Excitation Contribution : 6.6047 % ||T1||/||T2|| : 3.7604 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 | | 0.958581 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.062617 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.056104 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.086691 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.144610 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.060049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193283 Printed all double excitations greater than 0.051399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2169 % Double Excitation Contribution : 5.7831 % ||T1||/||T2|| : 4.0363 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 | | 0.912137 | | 5 3 | 2 1 | 29 | | -0.281364 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.118983 | | 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.060810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194131 Printed all double excitations greater than 0.048096 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218564 5.947429 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218535 5.946637 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.057385288863657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4664 % Double Excitation Contribution : 6.5336 % ||T1||/||T2|| : 3.7822 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 | | 0.958840 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.061710 | | 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.055612 | | 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.086261 | | 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.144032 | | 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.059601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193356 Printed all double excitations greater than 0.051122 ******************************************************************************* -------------------------- 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= 0.669700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1704099892 4.6370916893 2 0.4309218136 11.7259790356 3 0.5731094426 15.5951012361 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.105510195231489 @@ 7 2 -108.844998370784580 @@ 7 3 -108.702810741862692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5503 % Double Excitation Contribution (+/-): 0.2517 % / 1.1980 % ||T1||/||T2|| : 8.2450 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 | | 0.982849 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025947 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.024145 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052487 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.028428 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024323 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7764 % Double Excitation Contribution (+/-): 0.1415 % / 1.0821 % ||T1||/||T2|| : 8.9846 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 | | 0.918663 | | 5 3 | 2 1 | 29 | | -0.324467 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.044406 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.022479 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.032406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6595 % Double Excitation Contribution (+/-): 14.0871 % / 71.2535 % ||T1||/||T2|| : 0.4145 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 | | -0.125613 | | 7 1 | 1 2 | 9 | | 0.340997 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.357969 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.548023 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.588699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.076575 Printed all double excitations greater than 0.184760 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= 0.573109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171921 4.678211 2 0.432795 11.776956 3 0.578064 15.729927 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= 0.578064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171856 4.676427 2 0.432712 11.774706 3 0.577826 15.723440 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= 0.577826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171859 4.676512 2 0.432716 11.774814 3 0.577837 15.723737 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.698083453164671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5548 % Double Excitation Contribution (+/-): 0.2500 % / 1.1952 % ||T1||/||T2|| : 8.2580 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 | | 0.982785 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025894 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.024134 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052429 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.028760 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024319 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7925 % Double Excitation Contribution (+/-): 0.1411 % / 1.0665 % ||T1||/||T2|| : 9.0450 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 | | 0.918203 | | 5 3 | 2 1 | 29 | | -0.325585 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.043501 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.022197 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.032065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7374 % Double Excitation Contribution (+/-): 13.6363 % / 70.6263 % ||T1||/||T2|| : 0.4322 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 | | -0.126733 | | 7 1 | 1 2 | 9 | | 0.356427 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.352074 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.541119 | | 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.590483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.079341 Printed all double excitations greater than 0.183589 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= 0.432716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173794 4.729185 2 0.435141 11.840799 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= 0.435141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173768 4.728476 2 0.435108 11.839879 Converged root to diff. 0.000034 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.840812624812628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5615 % Double Excitation Contribution (+/-): 0.2475 % / 1.1909 % ||T1||/||T2|| : 8.2776 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 | | 0.982709 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025817 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.024101 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052319 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029151 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8133 % Double Excitation Contribution (+/-): 0.1404 % / 1.0463 % ||T1||/||T2|| : 9.1252 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 | | 0.917611 | | 5 3 | 2 1 | 29 | | -0.327004 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.042336 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.021853 | | 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.031517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198810 Printed all double excitations greater than 0.021787 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.173768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176556 4.804337 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176534 4.803735 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.099386173273217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5753 % Double Excitation Contribution (+/-): 0.2433 % / 1.1815 % ||T1||/||T2|| : 8.3180 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 | | 0.982622 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025702 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.023959 | | 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052039 | | 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029618 | | 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023872 ******************************************************************************* -------------------------- 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= 0.846499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1751394612 4.7657871692 2 0.1951142636 5.3093291904 3 0.7967059819 21.6794725759 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.100780723226222 @@ 8 2 -109.080805920875520 @@ 8 3 -108.479214202530784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5051 % Double Excitation Contribution : 2.4949 % ||T1||/||T2|| : 6.2515 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 | | -0.693819 | | 7 2 | 1 1 | 10 | | 0.693819 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008521 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008521 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011829 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.009515 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011829 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.009515 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013128 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013086 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.022948 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012443 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009373 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008092 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008092 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019515 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018852 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007033 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009373 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014668 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014447 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013086 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019515 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018852 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007033 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009373 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.022948 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012443 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009373 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014668 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013128 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014447 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006496 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006496 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023866 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008089 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023866 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008089 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007912 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007694 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007690 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007043 | | 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006337 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006862 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013677 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010556 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010556 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011184 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011184 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006772 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.006889 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.006889 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007976 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024992 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006772 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007976 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007727 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008811 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024992 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023866 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008089 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023866 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008089 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010556 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007912 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007694 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007690 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007043 | | 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006337 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006862 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013677 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010556 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006772 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.006889 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006772 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011184 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011184 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.006889 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024992 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024992 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007976 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007976 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007727 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008811 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013086 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.008406 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009373 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010461 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017601 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006471 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009316 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.011664 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.008993 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014668 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006877 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018920 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.014815 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009373 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007747 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.007074 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.008406 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013086 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009373 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.014815 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009373 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009316 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006877 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018920 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017601 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.011664 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.008993 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014668 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006471 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007747 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010461 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.007074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197489 Printed all double excitations greater than 0.006318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9670 % Double Excitation Contribution : 4.0330 % ||T1||/||T2|| : 4.8780 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 | | 0.689205 | | 7 2 | 1 1 | 10 | | 0.689205 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.056950 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.065170 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.056950 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.065170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195925 Printed all double excitations greater than 0.040165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0704 % Double Excitation Contribution : 97.9296 % ||T1||/||T2|| : 0.1454 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 | | 0.042014 | | 6 3 | 2 1 | 19 | | -0.075727 | | 7 2 | 1 1 | 10 | | 0.042014 | | 7 2 | 2 1 | 11 | | -0.075726 | | 8 1 | 1 3 | 7 | | 0.070872 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.663777 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.663783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.028777 Printed all double excitations greater than 0.197919 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= 0.796706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177459 4.828907 2 0.197343 5.369988 3 0.801993 21.823334 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= 0.801993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177227 4.822590 2 0.197119 5.363891 3 0.801454 21.808669 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= 0.801454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177250 4.823213 2 0.197142 5.364493 3 0.801509 21.810180 Converged root to diff. -0.000056 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.474410810490411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4866 % Double Excitation Contribution : 2.5134 % ||T1||/||T2|| : 6.2279 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 | | -0.693691 | | 7 2 | 1 1 | 10 | | 0.693691 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008546 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008546 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011866 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.009546 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011866 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.009546 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013156 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013087 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.023437 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012790 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009355 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008135 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008135 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019905 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019157 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007164 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009355 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014667 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014496 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013087 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019905 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019157 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007164 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009355 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.023437 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012790 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009355 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014667 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013156 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014496 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006515 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006515 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023867 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008090 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023867 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008090 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007916 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007692 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007663 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007052 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006866 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013683 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010564 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010564 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011213 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011213 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006775 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.006915 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.006915 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007979 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024992 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006775 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007979 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007733 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008815 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024992 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023867 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008090 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023867 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008090 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010564 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007916 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007692 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007663 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007052 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006866 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013683 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010564 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006775 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.006915 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006775 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011213 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011213 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.006915 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024992 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024992 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007979 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007979 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007733 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008815 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013087 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.006716 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.008765 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009355 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010442 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017599 | | 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006462 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009311 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.011443 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.008878 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014667 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006873 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018938 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015132 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009355 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007731 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.007078 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.006716 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.008765 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013087 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009355 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015132 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009355 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009311 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006873 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018938 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017599 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.011443 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.008878 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014667 | | 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006462 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007731 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010442 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.007078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197471 Printed all double excitations greater than 0.006341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9544 % Double Excitation Contribution : 4.0456 % ||T1||/||T2|| : 4.8701 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 | | 0.689103 | | 7 2 | 1 1 | 10 | | 0.689103 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.056634 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.064981 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.056633 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.064981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195913 Printed all double excitations greater than 0.040227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7408 % Double Excitation Contribution : 97.2592 % ||T1||/||T2|| : 0.1679 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 | | 0.038309 | | 6 3 | 2 1 | 19 | | -0.096875 | | 7 2 | 1 1 | 10 | | 0.038309 | | 7 2 | 2 1 | 11 | | -0.096870 | | 8 1 | 1 3 | 7 | | 0.070693 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.658130 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.658166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.033111 Printed all double excitations greater than 0.197240 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= 0.197142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194632 5.296207 2 0.214225 5.829361 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= 0.214225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194309 5.287429 2 0.213899 5.820499 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= 0.213899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194315 5.287591 2 0.213905 5.820662 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.062014793939426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3383 % Double Excitation Contribution : 2.6617 % ||T1||/||T2|| : 6.0473 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 | | -0.692640 | | 7 2 | 1 1 | 10 | | 0.692640 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008797 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008797 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.012208 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.009837 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.012208 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.009837 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013314 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013064 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027003 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015332 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006695 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009234 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008493 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008493 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.022720 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021372 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008142 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009234 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014626 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014823 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013064 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.022720 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021372 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008142 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009234 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027003 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015332 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006695 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009234 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014626 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013314 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014823 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006712 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006712 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023830 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008095 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023830 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008095 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007951 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007628 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007427 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007101 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006892 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013714 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010587 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010587 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011394 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011394 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006796 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007089 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007089 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007993 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024951 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006796 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007993 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007777 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008842 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024951 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023830 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008095 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023830 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008095 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010587 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007951 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007628 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007427 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007101 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006892 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013714 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010587 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006796 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007089 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006796 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011394 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011394 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007089 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024951 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024951 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007993 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007993 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007777 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008842 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013064 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.010796 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011440 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009234 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010260 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017452 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009250 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009612 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.007898 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014626 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006842 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018961 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017480 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009234 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007597 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.007109 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.010796 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011440 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013064 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009234 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017480 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009234 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009250 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006842 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018961 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017452 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.009612 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.007898 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014626 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007597 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010260 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.007109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.006526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8665 % Double Excitation Contribution : 4.1335 % ||T1||/||T2|| : 4.8158 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 | | 0.688278 | | 7 2 | 1 1 | 10 | | 0.688278 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.053718 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.063075 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.053718 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.063075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040662 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194680 5.297522 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194674 5.297344 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.081246380407435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3353 % Double Excitation Contribution : 2.6647 % ||T1||/||T2|| : 6.0438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 18 | | -0.692624 | | 7 2 | 1 1 | 10 | | 0.692624 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008805 | | 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008805 | | 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.012220 | | 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.009852 | | 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.012220 | | 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.009852 | | 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013314 | | 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013064 | | 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027054 | | 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015386 | | 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006716 | | 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009233 | | 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008509 | | 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008509 | | 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.022763 | | 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021421 | | 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008162 | | 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009233 | | 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014626 | | 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014824 | | 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013064 | | 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.022763 | | 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021421 | | 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008162 | | 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009233 | | 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027054 | | 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015386 | | 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006716 | | 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009233 | | 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014626 | | 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013314 | | 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014824 | | 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006720 | | 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006720 | | 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023830 | | 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008095 | | 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023830 | | 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008095 | | 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007953 | | 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007627 | | 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007427 | | 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007103 | | 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006892 | | 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.013715 | | 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010588 | | 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010588 | | 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011392 | | 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011392 | | 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006797 | | 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007089 | | 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007089 | | 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.007993 | | 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024953 | | 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006797 | | 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.007993 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007781 | | 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008843 | | 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024953 | | 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023830 | | 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008095 | | 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023830 | | 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008095 | | 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010588 | | 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007953 | | 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007627 | | 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007427 | | 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007103 | | 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006892 | | 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.013715 | | 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010588 | | 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006797 | | 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007089 | | 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006797 | | 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011392 | | 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011392 | | 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007089 | | 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024953 | | 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024953 | | 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.007993 | | 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.007993 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007781 | | 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008843 | | 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013064 | | 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.010852 | | 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011488 | | 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009233 | | 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010256 | | 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017442 | | 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009250 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.006561 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009589 | | 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.007886 | | 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014626 | | 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.006844 | | 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018952 | | 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017523 | | 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009233 | | 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007597 | | 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | -0.007110 | | 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.010852 | | 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011488 | | 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013064 | | 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009233 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.006561 | | 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017523 | | 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009233 | | 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009250 | | 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.006844 | | 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018952 | | 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017442 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.009589 | | 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.007886 | | 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014626 | | 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007597 | | 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010256 | | 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | 0.007110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.006530 ******************************************************************************* -------------------------- 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= 0.753476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1424362359 3.8758871400 2 0.1718269875 4.6756501740 3 0.6364537162 17.3187866044 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.133483948548459 @@ 8 2 -109.104093196948554 @@ 8 3 -108.639466468194556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3279 % Double Excitation Contribution (+/-): 0.1074 % / 0.5646 % ||T1||/||T2|| : 12.1571 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 | | 0.698170 | | 7 2 | 1 1 | 10 | | 0.698170 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004790 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004790 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006796 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005266 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006796 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005266 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007329 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006354 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005615 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004574 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004574 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013401 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008033 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003413 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003879 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006487 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013401 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004385 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008033 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003413 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006354 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005615 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007329 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003879 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003630 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003630 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012355 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004169 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.004014 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.003927 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003887 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003880 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004130 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003749 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003939 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003427 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003340 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003340 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006958 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005147 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003920 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004384 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005544 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005664 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004542 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015938 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004465 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003757 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005322 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003487 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004184 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003478 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004314 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003787 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005335 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003291 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004027 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003998 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003942 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004234 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012496 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.004014 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.003927 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003887 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012355 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004169 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005147 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003880 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004130 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003749 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003939 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003427 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003340 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003340 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006958 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003920 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004384 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005544 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003757 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005322 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003478 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003487 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005664 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004027 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004184 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005335 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003291 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012496 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003998 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004542 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015938 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004465 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004314 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003787 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003942 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004234 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005635 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006730 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003717 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004194 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004864 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004411 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005309 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005475 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004731 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003961 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004419 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004335 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007441 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003514 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009300 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004700 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003951 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.003588 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006487 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003717 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004385 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004194 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005635 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006730 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004864 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003961 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004700 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004731 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003514 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009300 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005475 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004419 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004335 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007441 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003951 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004411 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005309 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.003588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8213 % Double Excitation Contribution (+/-): 0.1277 % / 1.0510 % ||T1||/||T2|| : 9.1565 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 | | 0.698009 | | 7 2 | 1 1 | 10 | | -0.698009 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.029378 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.033033 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.029378 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.033033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8293 % Double Excitation Contribution (+/-): 0.6400 % / 97.5307 % ||T1||/||T2|| : 0.1365 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 | | 0.049923 | | 8 1 | 1 3 | 7 | | -0.119161 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682977 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.027050 Printed all double excitations greater than 0.198162 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= 0.636454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145503 3.959344 2 0.175250 4.768804 3 0.641703 17.461621 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= 0.641703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145382 3.956059 2 0.175119 4.765226 3 0.641478 17.455493 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= 0.641478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145388 3.956201 2 0.175125 4.765380 3 0.641487 17.455749 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.634433194436383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3263 % Double Excitation Contribution (+/-): 0.1064 % / 0.5673 % ||T1||/||T2|| : 12.1426 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 | | 0.698044 | | 7 2 | 1 1 | 10 | | 0.698044 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004817 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004817 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006827 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005294 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006827 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005294 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007326 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006600 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005812 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004607 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004607 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013581 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008195 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003480 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003899 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006333 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013581 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004323 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008195 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003480 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006600 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005812 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007326 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003899 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003649 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003649 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012337 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004169 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.004006 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.003925 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003888 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003881 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004125 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003726 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003938 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003432 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003345 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003340 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006961 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005141 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003919 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004371 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005580 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005677 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004329 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015871 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004455 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003778 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005338 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003492 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004184 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003489 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004174 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003750 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005329 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003296 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004024 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003998 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003949 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004236 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012476 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.004006 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.003925 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003888 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012337 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004169 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005141 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003881 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004125 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003726 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003938 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003432 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003345 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003340 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006961 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003919 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004371 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005580 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003778 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005338 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003489 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003492 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005677 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004024 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004184 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005329 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003296 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012476 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003998 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004329 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015871 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004455 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004174 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003750 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003949 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004236 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005632 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006724 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004003 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004388 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004856 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004394 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005289 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005461 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004714 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003662 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004271 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004253 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007433 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003509 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009271 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004897 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003935 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.003590 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006333 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004003 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004323 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004388 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005632 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006724 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004856 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003662 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004897 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004714 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003509 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009271 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005461 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004271 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004253 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007433 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003935 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004394 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005289 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.003590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.003283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8272 % Double Excitation Contribution (+/-): 0.1267 % / 1.0461 % ||T1||/||T2|| : 9.1795 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 | | 0.697917 | | 7 2 | 1 1 | 10 | | -0.697917 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.028885 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.032760 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.028885 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.032760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8695 % Double Excitation Contribution (+/-): 0.6355 % / 97.4950 % ||T1||/||T2|| : 0.1380 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 | | 0.050853 | | 8 1 | 1 3 | 7 | | -0.120344 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682703 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.027346 Printed all double excitations greater than 0.198122 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= 0.175125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153608 4.179877 2 0.184506 5.020651 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= 0.184506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153489 4.176646 2 0.184361 5.016708 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= 0.184361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153491 4.176696 2 0.184363 5.016763 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.091557513880616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3239 % Double Excitation Contribution (+/-): 0.1035 % / 0.5725 % ||T1||/||T2|| : 12.1210 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 | | 0.697702 | | 7 2 | 1 1 | 10 | | 0.697702 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004905 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004905 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006910 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005366 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003317 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006910 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005366 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003317 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007297 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007186 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006275 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.003330 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004680 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.003330 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004680 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013988 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008565 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003638 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003941 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005900 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013988 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004155 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008565 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003638 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007186 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006275 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007297 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003941 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003707 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003707 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012272 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004164 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003973 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.003916 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003888 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003882 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004099 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003658 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003931 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003447 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003354 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003337 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006962 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005118 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003915 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004323 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005662 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005698 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003755 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015656 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004416 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003830 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005382 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003503 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004180 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003512 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003782 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003639 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005305 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003306 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004015 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003996 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003957 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004236 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012404 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003973 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.003916 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003888 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012272 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004164 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005118 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003882 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004099 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003658 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003931 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003447 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003354 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003337 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006962 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003915 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004323 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005662 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003830 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005382 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003512 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003503 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005698 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004015 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004180 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005305 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003306 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012404 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003996 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003755 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015656 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004416 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003782 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003639 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003957 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004236 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005612 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006698 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004703 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004855 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004842 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004334 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005222 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005393 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004671 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003846 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004013 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007400 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003495 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009157 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005368 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003884 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.003593 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005900 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004703 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004155 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004855 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005612 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006698 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004842 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005368 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004671 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003495 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009157 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005393 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003846 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004013 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007400 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003884 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004334 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005222 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.003593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 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 : 5.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8473 % Double Excitation Contribution (+/-): 0.1238 % / 1.0289 % ||T1||/||T2|| : 9.2603 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 | | 0.697682 | | 7 2 | 1 1 | 10 | | -0.697682 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027487 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.031933 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.027487 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.031933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021473 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153889 4.187545 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153885 4.187411 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.122035644866330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3239 % Double Excitation Contribution (+/-): 0.1034 % / 0.5727 % ||T1||/||T2|| : 12.1207 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 | | 0.697692 | | 7 2 | 1 1 | 10 | | 0.697692 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004909 | | 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004909 | | 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006913 | | 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005369 | | 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003318 | | 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006913 | | 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005369 | | 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003318 | | 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007295 | | 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007203 | | 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006289 | | 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.003333 | | 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004682 | | 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.003333 | | 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004682 | | 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014000 | | 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008576 | | 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003644 | | 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003941 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005882 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014000 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004151 | | 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008576 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003644 | | 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007203 | | 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006289 | | 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007295 | | 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003941 | | 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003710 | | 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003710 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012271 | | 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004164 | | 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003972 | | 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.003916 | | 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003888 | | 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003883 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004098 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003656 | | 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003931 | | 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003448 | | 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003353 | | 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003337 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006962 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005117 | | 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003914 | | 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004322 | | 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005665 | | 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005698 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003736 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015650 | | 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004415 | | 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003831 | | 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.005386 | | 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003503 | | 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004180 | | 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003513 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003770 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003636 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005304 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003307 | | 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004014 | | 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003995 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003956 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004236 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012403 | | 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003972 | | 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.003916 | | 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003888 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012271 | | 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004164 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005117 | | 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003883 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004098 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003656 | | 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003931 | | 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003448 | | 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003353 | | 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003337 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006962 | | 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003914 | | 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004322 | | 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005665 | | 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003831 | | 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005386 | | 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003513 | | 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003503 | | 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005698 | | 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004014 | | 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004180 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005304 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003307 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012403 | | 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003995 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003736 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015650 | | 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004415 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003770 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003636 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003956 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004236 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005611 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006697 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004724 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004868 | | 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004842 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004330 | | 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005219 | | 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005387 | | 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004670 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003829 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004005 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007398 | | 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003495 | | 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009150 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005382 | | 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003881 | | 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.003592 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005882 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004724 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004151 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004868 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005611 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006697 | | 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004842 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005382 | | 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004670 | | 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003495 | | 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009150 | | 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005387 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003829 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004005 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007398 | | 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003881 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004330 | | 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005219 | | 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.003592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003289 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7627433407 Total MP2 energy: -109.2903456298 Total CC2 energy: -109.3167964967 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6342032 | 17.25755 | 139191.521 | 92.87 | | ^1Ag | 2 | 0.7061498 | 19.21531 | 154981.976 | 88.38 | | ^1Ag | 3 | 0.7620928 | 20.73760 | 167260.032 | 90.49 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6041059 | 16.43856 | 132585.921 | 97.49 | | ^3Ag | 2 | 0.6626171 | 18.03073 | 145427.638 | 96.83 | | ^3Ag | 3 | 0.7445019 | 20.25893 | 163399.274 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4650501 | 12.65466 | 102066.706 | 84.88 | | ^1B3u | 2 | 0.6628508 | 18.03709 | 145478.932 | 96.01 | | ^1B3u | 3 | 0.7487118 | 20.37349 | 164323.250 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3885770 | 10.57372 | 85282.800 | 96.82 | | ^3B3u | 2 | 0.6385611 | 17.37613 | 140147.952 | 98.82 | | ^3B3u | 3 | 0.7382669 | 20.08926 | 162030.850 | 96.64 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4650501 | 12.65466 | 102066.706 | 84.88 | | ^1B2u | 2 | 0.6628508 | 18.03709 | 145478.932 | 96.01 | | ^1B2u | 3 | 0.7487118 | 20.37349 | 164323.250 | 91.89 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3885770 | 10.57372 | 85282.800 | 96.82 | | ^3B2u | 2 | 0.6385611 | 17.37613 | 140147.952 | 98.82 | | ^3B2u | 3 | 0.7382669 | 20.08926 | 162030.850 | 96.64 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7620923 | 20.73759 | 167259.932 | 86.44 | | ^1B1g | 2 | 0.7689394 | 20.92390 | 168762.684 | 87.73 | | ^1B1g | 3 | 1.0474479 | 28.50251 | 229888.234 | 14.63 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7569253 | 20.59698 | 166125.891 | 96.88 | | ^3B1g | 2 | 0.7685261 | 20.91266 | 168671.979 | 96.18 | | ^3B1g | 3 | 1.0471028 | 28.49312 | 229812.499 | 37.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2762598 | 7.51741 | 60632.027 | 97.26 | | ^1B1u | 2 | 0.4035129 | 10.98014 | 88560.837 | 96.60 | | ^1B1u | 3 | 0.5860771 | 15.94797 | 128629.047 | 93.92 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1641091 | 4.46564 | 36017.793 | 99.39 | | ^3B1u | 2 | 0.2086956 | 5.67890 | 45803.383 | 99.36 | | ^3B1u | 3 | 0.4648395 | 12.64893 | 102020.483 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2429459 | 6.61089 | 53320.453 | 94.18 | | ^1B2g | 2 | 0.5428195 | 14.77087 | 119135.107 | 97.33 | | ^1B2g | 3 | 0.7668712 | 20.86763 | 168308.780 | 93.87 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2058661 | 5.60190 | 45182.395 | 98.43 | | ^3B2g | 2 | 0.4951363 | 13.47334 | 108669.848 | 99.30 | | ^3B2g | 3 | 0.7515669 | 20.45118 | 164949.872 | 97.60 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2429459 | 6.61089 | 53320.453 | 94.18 | | ^1B3g | 2 | 0.5428195 | 14.77087 | 119135.107 | 97.33 | | ^1B3g | 3 | 0.7668712 | 20.86763 | 168308.780 | 93.87 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2058661 | 5.60190 | 45182.395 | 98.43 | | ^3B3g | 2 | 0.4951363 | 13.47334 | 108669.848 | 99.30 | | ^3B3g | 3 | 0.7515669 | 20.45118 | 164949.872 | 97.60 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2493181 | 6.78429 | 54719.000 | 97.73 | | ^1Au | 2 | 0.2762599 | 7.51742 | 60632.050 | 97.26 | | ^1Au | 3 | 0.8920902 | 24.27501 | 195791.169 | 93.13 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2086949 | 5.67888 | 45803.233 | 99.36 | | ^3Au | 2 | 0.2465038 | 6.70771 | 54101.325 | 99.15 | | ^3Au | 3 | 0.8859930 | 24.10910 | 194452.986 | 98.21 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6825932574 2 ^1Ag -108.6106466481 3 ^1Ag -108.5547037074 1 ^3Ag -108.7126905838 2 ^3Ag -108.6541794172 3 ^3Ag -108.5722946174 1 ^1B3u -108.8517463612 2 ^1B3u -108.6539457058 3 ^1B3u -108.5680846719 1 ^3B3u -108.9282194642 2 ^3B3u -108.6782354354 3 ^3B3u -108.5785296165 1 ^1B2u -108.8517463612 2 ^1B2u -108.6539457058 3 ^1B2u -108.5680846719 1 ^3B2u -108.9282194642 2 ^3B2u -108.6782354354 3 ^3B2u -108.5785296165 1 ^1B1g -108.5547041664 2 ^1B1g -108.5478571229 3 ^1B1g -108.2693486205 1 ^3B1g -108.5598712347 2 ^3B1g -108.5482704058 3 ^3B1g -108.2696936958 1 ^1B1u -109.0405366541 2 ^1B1u -108.9132836273 3 ^1B1u -108.7307194322 1 ^3B1u -109.1526873536 2 ^3B1u -109.1081009242 3 ^3B1u -108.8519569688 1 ^1B2g -109.0738506354 2 ^1B2g -108.7739770060 3 ^1B2g -108.5499252625 1 ^3B2g -109.1109303576 2 ^3B2g -108.8216602331 3 ^3B2g -108.5652295712 1 ^1B3g -109.0738506354 2 ^1B3g -108.7739770060 3 ^1B3g -108.5499252625 1 ^3B3g -109.1109303576 2 ^3B3g -108.8216602331 3 ^3B3g -108.5652295712 1 ^1Au -109.0674783850 2 ^1Au -109.0405365479 3 ^1Au -108.4247062848 1 ^3Au -109.1081016102 2 ^3Au -109.0702927216 3 ^3Au -108.4308034945 Total SCF energy: -108.7627433407 Total RSTAR energy: -109.3167964967 Total CCSD energy: -109.2361647128 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3892116 | 10.59099 | 85422.070 | 1.10 | | ^1Ag | 2 | 0.4505024 | 12.25879 | 98873.838 | 0.03 | | ^1Ag | 3 | 0.5294474 | 14.40700 | 116200.265 | 3.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5813067 | 15.81816 | 127582.075 | 18.98 | | ^3Ag | 2 | 0.6133780 | 16.69086 | 134620.906 | 98.28 | | ^3Ag | 3 | 0.6531431 | 17.77293 | 143348.345 | 90.53 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4228073 | 11.50517 | 92795.486 | 54.41 | | ^1B3u | 2 | 0.5491333 | 14.94268 | 120520.835 | 36.17 | | ^1B3u | 3 | 0.5842760 | 15.89896 | 128233.765 | 12.68 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3763271 | 10.24038 | 82594.258 | 95.70 | | ^3B3u | 2 | 0.4488656 | 12.21425 | 98514.608 | 3.31 | | ^3B3u | 3 | 0.5098450 | 13.87359 | 111898.032 | 14.53 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4228073 | 11.50517 | 92795.486 | 54.41 | | ^1B2u | 2 | 0.5491333 | 14.94268 | 120520.835 | 36.17 | | ^1B2u | 3 | 0.5842760 | 15.89896 | 128233.765 | 12.68 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3763271 | 10.24038 | 82594.258 | 95.70 | | ^3B2u | 2 | 0.4488656 | 12.21425 | 98514.608 | 3.31 | | ^3B2u | 3 | 0.5098450 | 13.87359 | 111898.032 | 14.53 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5294473 | 14.40699 | 116200.258 | 1.73 | | ^1B1g | 2 | 0.5332595 | 14.51073 | 117036.939 | 5.22 | | ^1B1g | 3 | 0.5747425 | 15.63954 | 126141.387 | 7.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3874623 | 10.54339 | 85038.149 | 0.30 | | ^3B1g | 2 | 0.4466428 | 12.15377 | 98026.760 | 1.20 | | ^3B1g | 3 | 0.5506460 | 14.98384 | 120852.817 | 15.22 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2270005 | 6.17700 | 49820.841 | 95.70 | | ^1B1u | 2 | 0.3857016 | 10.49548 | 84651.726 | 95.99 | | ^1B1u | 3 | 0.6094262 | 16.58333 | 133753.598 | 93.76 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0984756 | 2.67966 | 21612.899 | 99.42 | | ^3B1u | 2 | 0.1569748 | 4.27150 | 34451.989 | 99.33 | | ^3B1u | 3 | 0.4433227 | 12.06342 | 97298.078 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2245564 | 6.11049 | 49284.435 | 94.41 | | ^1B2g | 2 | 0.4953921 | 13.48030 | 108725.987 | 95.64 | | ^1B2g | 3 | 0.6723293 | 18.29501 | 147559.231 | 51.47 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1804935 | 4.91148 | 39613.738 | 98.74 | | ^3B2g | 2 | 0.4466536 | 12.15406 | 98029.125 | 99.04 | | ^3B2g | 3 | 0.6696997 | 18.22346 | 146982.098 | 66.09 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2245564 | 6.11049 | 49284.435 | 94.41 | | ^1B3g | 2 | 0.4953921 | 13.48030 | 108725.987 | 95.64 | | ^1B3g | 3 | 0.6723293 | 18.29501 | 147559.231 | 51.47 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1804935 | 4.91148 | 39613.738 | 98.74 | | ^3B3g | 2 | 0.4466536 | 12.15406 | 98029.125 | 99.04 | | ^3B3g | 3 | 0.6696997 | 18.22346 | 146982.098 | 66.09 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2054531 | 5.59066 | 45091.746 | 97.05 | | ^1Au | 2 | 0.2270005 | 6.17700 | 49820.856 | 95.70 | | ^1Au | 3 | 0.8464987 | 23.03440 | 185784.995 | 82.80 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1569745 | 4.27149 | 34451.912 | 99.33 | | ^3Au | 2 | 0.1940999 | 5.28173 | 42599.996 | 98.93 | | ^3Au | 3 | 0.7534761 | 20.50313 | 165368.893 | 3.28 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8469531223 2 ^1Ag -108.7856623554 3 ^1Ag -108.7067173459 1 ^3Ag -108.6548580032 2 ^3Ag -108.6227867261 3 ^3Ag -108.5830215868 1 ^1B3u -108.8133573648 2 ^1B3u -108.6870313767 3 ^1B3u -108.6518886850 1 ^3B3u -108.8598375822 2 ^3B3u -108.7872991293 3 ^3B3u -108.7263197625 1 ^1B2u -108.8133573648 2 ^1B2u -108.6870313767 3 ^1B2u -108.6518886850 1 ^3B2u -108.8598375822 2 ^3B2u -108.7872991293 3 ^3B2u -108.7263197625 1 ^1B1g -108.7067173761 2 ^1B1g -108.7029051766 3 ^1B1g -108.6614222607 1 ^3B1g -108.8487023922 2 ^3B1g -108.7895219242 3 ^3B1g -108.6855187578 1 ^1B1u -109.0091642573 2 ^1B1u -108.8504630673 3 ^1B1u -108.6267384752 1 ^3B1u -109.1376890980 2 ^3B1u -109.0791898988 3 ^3B1u -108.7928420453 1 ^1B2g -109.0116083024 2 ^1B2g -108.7407726617 3 ^1B2g -108.5638353788 1 ^3B2g -109.0556712406 2 ^3B2g -108.7895111506 3 ^3B2g -108.5664649908 1 ^1B3g -109.0116083024 2 ^1B3g -108.7407726617 3 ^1B3g -108.5638353788 1 ^3B3g -109.0556712406 2 ^3B3g -108.7895111506 3 ^3B3g -108.5664649908 1 ^1Au -109.0307115975 2 ^1Au -109.0091641877 3 ^1Au -108.3896659818 1 ^3Au -109.0791902493 2 ^3Au -109.0420648488 3 ^3Au -108.4826885893 Total SCF energy: -108.7627433407 Total RSTAR energy: -109.2361647128 Total CC3 energy: -109.2759201844 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3136907 | 8.53596 | 68847.140 | 0.76 | | ^1Ag | 2 | 0.3817948 | 10.38917 | 83794.277 | 0.03 | | ^1Ag | 3 | 0.4424097 | 12.03858 | 97097.698 | 0.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3158018 | 8.59340 | 69310.482 | 0.25 | | ^3Ag | 2 | 0.4853174 | 13.20616 | 106514.857 | 3.81 | | ^3Ag | 3 | 0.6011512 | 16.35816 | 131937.442 | 94.31 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3617972 | 9.84500 | 79405.312 | 23.15 | | ^1B3u | 2 | 0.4721557 | 12.84801 | 103626.189 | 13.73 | | ^1B3u | 3 | 0.5055857 | 13.75769 | 110963.225 | 57.22 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3492771 | 9.50431 | 76657.468 | 37.70 | | ^3B3u | 2 | 0.3598855 | 9.79298 | 78985.748 | 57.62 | | ^3B3u | 3 | 0.4170405 | 11.34825 | 91529.803 | 66.23 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3617972 | 9.84500 | 79405.312 | 23.15 | | ^1B2u | 2 | 0.4721557 | 12.84801 | 103626.189 | 13.73 | | ^1B2u | 3 | 0.5055857 | 13.75769 | 110963.225 | 57.22 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3492771 | 9.50431 | 76657.468 | 37.70 | | ^3B2u | 2 | 0.3598855 | 9.79298 | 78985.748 | 57.62 | | ^3B2u | 3 | 0.4170405 | 11.34825 | 91529.803 | 66.23 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3817949 | 10.38917 | 83794.296 | 0.02 | | ^1B1g | 2 | 0.4424057 | 12.03847 | 97096.826 | 0.08 | | ^1B1g | 3 | 0.4582481 | 12.46957 | 100573.841 | 2.41 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3158006 | 8.59337 | 69310.212 | 0.24 | | ^3B1g | 2 | 0.3675782 | 10.00231 | 80674.091 | 0.75 | | ^3B1g | 3 | 0.4571758 | 12.44039 | 100338.489 | 1.95 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2139066 | 5.82069 | 46947.064 | 95.87 | | ^1B1u | 2 | 0.3283846 | 8.93580 | 72072.094 | 96.32 | | ^1B1u | 3 | 0.5670207 | 15.42942 | 124446.666 | 92.03 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1027596 | 2.79623 | 22553.130 | 99.36 | | ^3B1u | 2 | 0.1538853 | 4.18743 | 33773.929 | 99.32 | | ^3B1u | 3 | 0.4368763 | 11.88801 | 95883.258 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2185349 | 5.94664 | 47962.865 | 93.47 | | ^1B2g | 2 | 0.4782773 | 13.01459 | 104969.725 | 94.22 | | ^1B2g | 3 | 0.6024768 | 16.39423 | 132228.370 | 33.81 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1765340 | 4.80373 | 38744.737 | 98.58 | | ^3B2g | 2 | 0.4351076 | 11.83988 | 95495.070 | 98.81 | | ^3B2g | 3 | 0.5778367 | 15.72374 | 126820.502 | 15.74 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2185349 | 5.94664 | 47962.865 | 93.47 | | ^1B3g | 2 | 0.4782773 | 13.01459 | 104969.725 | 94.22 | | ^1B3g | 3 | 0.6024768 | 16.39423 | 132228.370 | 33.81 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1765340 | 4.80373 | 38744.737 | 98.58 | | ^3B3g | 2 | 0.4351076 | 11.83988 | 95495.070 | 98.81 | | ^3B3g | 3 | 0.5778367 | 15.72374 | 126820.502 | 15.74 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1946738 | 5.29734 | 42725.961 | 97.34 | | ^1Au | 2 | 0.2139054 | 5.82066 | 46946.806 | 95.87 | | ^1Au | 3 | 0.8015094 | 21.81018 | 175910.973 | 2.74 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1538845 | 4.18741 | 33773.752 | 99.32 | | ^3Au | 2 | 0.1843627 | 5.01676 | 40462.929 | 98.85 | | ^3Au | 3 | 0.6414870 | 17.45575 | 140790.119 | 1.87 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9622295294 2 ^1Ag -108.8941253613 3 ^1Ag -108.8335105169 1 ^3Ag -108.9601183870 2 ^3Ag -108.7906027804 3 ^3Ag -108.6747689597 1 ^1B3u -108.9141229573 2 ^1B3u -108.8037645221 3 ^1B3u -108.7703345251 1 ^3B3u -108.9266430573 2 ^3B3u -108.9160346345 3 ^3B3u -108.8588797147 1 ^1B2u -108.9141229573 2 ^1B2u -108.8037645221 3 ^1B2u -108.7703345251 1 ^3B2u -108.9266430573 2 ^3B2u -108.9160346345 3 ^3B2u -108.8588797147 1 ^1B1g -108.8941252745 2 ^1B1g -108.8335144869 3 ^1B1g -108.8176720427 1 ^3B1g -108.9601196204 2 ^3B1g -108.9083419774 3 ^3B1g -108.8187443871 1 ^1B1u -109.0620136207 2 ^1B1u -108.9475355590 3 ^1B1u -108.7088994489 1 ^3B1u -109.1731605615 2 ^3B1u -109.1220348402 3 ^3B1u -108.8390439127 1 ^1B2g -109.0573852889 2 ^1B2g -108.7976429224 3 ^1B2g -108.6734433942 1 ^3B2g -109.0993861733 2 ^3B2g -108.8408126248 3 ^3B2g -108.6980834532 1 ^1B3g -109.0573852889 2 ^1B3g -108.7976429224 3 ^1B3g -108.6734433942 1 ^3B3g -109.0993861733 2 ^3B3g -108.8408126248 3 ^3B3g -108.6980834532 1 ^1Au -109.0812463804 2 ^1Au -109.0620147939 3 ^1Au -108.4744108105 1 ^3Au -109.1220356449 2 ^3Au -109.0915575139 3 ^3Au -108.6344331944 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12022.860 3119.471 Date and time (Linux) : Wed Oct 9 09:27:02 2019 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 20 minutes 24 seconds Total wall time used in DALTON: 52 minutes 0 seconds Date and time (Linux) : Wed Oct 9 09:27:02 2019 Host name : nazare073.cluster