************************************************************************ *************** 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 08:30:23 2019 Host name : nazare077.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 1.000 ******************************************************************* *********** 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 0.50000000 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 0.5000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000 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: 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.960630 0.000000 1.000000 0.000000 IC 1.960630 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 257763.57 MHz ( 8.598067 cm-1) @ Nuclear repulsion energy : 49.000000000000 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 0.36 seconds Total CPU time used in HERMIT: 0.38 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 -16.348879 -1.433010 -0.191877 Huckel EHT eigenvalues for symmetry : 2 -0.789252 Huckel EHT eigenvalues for symmetry : 3 -0.789252 Huckel EHT eigenvalues for symmetry : 5 -15.543917 -0.747379 -0.012537 Huckel EHT eigenvalues for symmetry : 6 -0.228148 Huckel EHT eigenvalues for symmetry : 7 -0.228148 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:30:23 2019 Host name : nazare077.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 | 2 1 1 0 2 0 1 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 -100.810073219 7.41D+00 -1.01D+02 2 1 1 0 2 0 1 0 Virial theorem: -V/T = 1.896810 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.200488064 3.51D+00 -3.39D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.817974 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -104.491667418 4.49D-01 -2.91D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.859376 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -104.501104390 7.58D-02 -9.44D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862540 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -104.501631069 1.50D-02 -5.27D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.863045 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -104.501647845 1.72D-03 -1.68D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862986 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -104.501648086 3.32D-04 -2.40D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862985 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -104.501648092 2.88D-05 -6.28D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862981 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -104.501648092 2.38D-06 -9.79D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.862981 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 10 -104.501648092 4.61D-07 -6.54D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -104.501648091955 4.61D-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 -16.07725483 -1.43640912 -0.59172665 0.42356682 0.53020444 1.08906499 1.58608572 1.94794367 3.52383045 4.02648852 4.95889215 5.16608910 6.02191673 7.83341276 11.65232346 17.75969770 2 B3u -1.12688748 0.40378234 1.62953786 2.05844722 3.87006333 4.36888974 5.16488228 7.73305023 3 B2u -1.12688748 0.40378234 1.62953786 2.05844722 3.87006333 4.36888974 5.16488228 7.73305023 4 B1g 1.08906499 4.02648852 5.16608910 5 B1u -15.54607712 -0.54565483 0.41641257 0.87470199 1.67615622 1.74701048 2.10041260 4.04040168 4.46393331 4.53229099 6.25342506 7.19461105 7.77406834 12.43714132 14.49105396 55.94553846 6 B2g 0.42140172 1.01358550 2.09478295 3.95975204 5.07934154 5.27850930 6.98124469 12.15909264 7 B3g 0.42140172 1.01358551 2.09478295 3.95975204 5.07934154 5.27850930 6.98124469 12.15909264 8 Au 1.67615622 4.46393331 7.77406834 E(LUMO) : 0.40378234 au (symmetry 2) - E(HOMO) : -0.54565483 au (symmetry 5) ------------------------------------------ gap : 0.94943717 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.166 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -104.501648091955 @ Nuclear repulsion: 49.000000000000 @ Electronic energy: -153.501648091955 @ Final gradient norm: 0.000000461309 Date and time (Linux) : Wed Oct 9 08:30:23 2019 Host name : nazare077.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 0.7132 -0.0557 0.0106 -0.1254 -0.0859 -0.0000 0.0056 2 N :s 0.0977 0.8978 -0.2285 -0.2627 -0.4727 -0.0000 -0.5432 3 N :s -0.0433 -0.0932 0.1619 0.4181 -0.4861 -0.0000 1.7437 4 N :s -0.0356 -0.2420 0.3413 -1.7560 0.8164 0.0000 -1.2680 5 N :pz -0.0930 -0.6319 1.2329 0.3747 0.2038 -0.0000 0.6315 6 N :pz 0.1099 0.5092 -0.6626 -0.2833 -0.2367 -0.0000 0.8750 7 N :pz 0.0276 0.2344 -0.2211 -0.3773 -2.6875 -0.0000 1.9939 8 N :dxx -0.0075 -0.0018 0.0157 0.0633 -0.0297 -0.0055 0.1363 9 N :dyy -0.0075 -0.0018 0.0157 0.0633 -0.0297 0.0055 0.1363 10 N :dzz 0.0092 0.0084 -0.0247 0.0593 -0.0111 0.0000 -0.0340 11 N :dxx -0.0036 -0.0065 0.0077 0.3157 -0.2815 -0.2612 0.8605 12 N :dyy -0.0036 -0.0065 0.0077 0.3157 -0.2815 0.2612 0.8605 13 N :dzz -0.0123 -0.0849 0.0784 0.5334 0.0663 0.0000 -0.5602 14 N :fxxz -0.0045 -0.0218 0.0259 -0.0047 -0.0075 0.0015 -0.0044 15 N :fyyz -0.0045 -0.0218 0.0259 -0.0047 -0.0075 -0.0015 -0.0044 16 N :fzzz -0.0086 -0.0181 0.0329 -0.0123 -0.0352 -0.0000 0.0970 Orbital 8 9 10 11 12 13 1 N :s -0.6068 0.1823 -0.0000 0.1264 0.0000 1.6465 2 N :s -2.5643 1.1946 -0.0000 0.4352 0.0000 5.1715 3 N :s 0.2053 3.1170 -0.0000 1.7196 -0.0000 -3.4990 4 N :s -0.3331 -1.1630 0.0000 -0.2572 0.0000 -0.5816 5 N :pz -1.5535 -1.3896 -0.0000 0.8567 -0.0000 1.8003 6 N :pz 1.2668 6.4685 0.0000 0.4954 -0.0000 -7.6362 7 N :pz -0.3212 2.1176 -0.0000 0.4123 -0.0000 -0.6819 8 N :dxx 0.0680 0.1680 0.2707 -0.1044 -0.2855 -0.4671 9 N :dyy 0.0680 0.1680 -0.2707 -0.1044 0.2855 -0.4671 10 N :dzz 0.1576 -0.0694 0.0000 -0.1716 0.0000 -0.3506 11 N :dxx 0.3967 0.7316 -0.1634 0.2013 0.0720 -0.9257 12 N :dyy 0.3967 0.7316 0.1634 0.2013 -0.0720 -0.9257 13 N :dzz 1.0051 -1.9144 0.0000 -0.6626 0.0000 0.2305 14 N :fxxz -0.1279 -0.0883 -0.1372 -0.2147 -0.3712 0.6985 15 N :fyyz -0.1279 -0.0883 0.1372 -0.2147 0.3712 0.6985 16 N :fzzz -0.1711 0.1032 -0.0000 0.3865 -0.0000 0.5413 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.9091 -0.1305 -0.4979 -2.0521 -0.0000 0.3335 -0.4599 2 N :px -0.2277 -0.7195 1.7346 3.4165 0.0000 1.4833 3.5016 3 N :px -0.2511 0.7743 -0.2268 0.2132 -0.0000 -0.3601 -0.2062 4 N :dxz -0.0505 0.0199 0.0324 0.1153 -0.0000 -0.4452 0.2458 5 N :dxz -0.0165 -0.0538 1.2350 -0.4826 0.0000 0.9675 -0.4682 6 N :fxxx 0.0010 0.0550 -0.0651 -0.2539 -0.1149 -0.1106 -0.5870 7 N :fxyy 0.0010 0.0550 -0.0651 -0.2539 0.3446 -0.1106 -0.5870 8 N :fxzz 0.0040 0.0856 -0.2366 -0.3602 -0.0000 -0.6819 -0.3879 Orbital 8 1 N :px -3.4394 2 N :px 2.4999 3 N :px 1.0884 4 N :dxz -0.6743 5 N :dxz -0.8627 6 N :fxxx -0.3137 7 N :fxyy -0.3137 8 N :fxzz 0.7819 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.9091 -0.1305 -0.4979 -2.0521 0.0000 0.3335 -0.4599 2 N :py -0.2277 -0.7195 1.7346 3.4165 -0.0000 1.4833 3.5016 3 N :py -0.2511 0.7743 -0.2268 0.2132 0.0000 -0.3601 -0.2062 4 N :dyz -0.0505 0.0199 0.0324 0.1153 0.0000 -0.4452 0.2458 5 N :dyz -0.0165 -0.0538 1.2350 -0.4826 -0.0000 0.9675 -0.4682 6 N :fxxy 0.0010 0.0550 -0.0651 -0.2539 0.3446 -0.1106 -0.5870 7 N :fyyy 0.0010 0.0550 -0.0651 -0.2539 -0.1149 -0.1106 -0.5870 8 N :fyzz 0.0040 0.0856 -0.2366 -0.3602 0.0000 -0.6819 -0.3879 Orbital 8 1 N :py -3.4394 2 N :py 2.4999 3 N :py 1.0884 4 N :dyz -0.6743 5 N :dyz -0.8627 6 N :fxxy -0.3137 7 N :fyyy -0.3137 8 N :fyzz 0.7819 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.0110 -0.5414 0.5709 2 N :dxy 0.5223 0.3268 -0.1440 3 N :fxyz -0.0030 0.2744 0.7425 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 0.0016 0.0088 -0.0995 0.0000 0.0697 0.1964 2 N :s -0.0317 0.5534 0.2824 -0.1320 -0.0000 0.5736 1.2237 3 N :s 0.0212 -0.0050 -0.2718 1.8303 0.0000 0.1703 -4.4317 4 N :s 0.0206 -0.6961 49.8169 -91.7869 -0.0000 -27.2433 73.5074 5 N :pz -0.0394 0.4083 0.1513 0.2609 -0.0000 0.2447 0.3455 6 N :pz 0.0423 -0.0403 0.0920 0.2221 -0.0000 -1.5225 2.9966 7 N :pz 0.0112 0.1803 -10.8637 17.4287 0.0000 5.5779 -13.3475 8 N :dxx 0.0000 0.0010 0.0049 0.0721 -0.0547 -0.0506 -0.0971 9 N :dyy 0.0000 0.0010 0.0049 0.0721 0.0547 -0.0506 -0.0971 10 N :dzz 0.0028 0.0037 -0.0400 0.2007 0.0000 0.0572 -0.5079 11 N :dxx -0.0012 0.0181 -0.3923 1.6894 -0.9368 0.6725 -3.4155 12 N :dyy -0.0012 0.0181 -0.3923 1.6894 0.9368 0.6725 -3.4155 13 N :dzz -0.0014 0.0113 -0.1566 1.4131 0.0000 -0.4866 -2.7106 14 N :fxxz -0.0029 0.0044 -0.0466 0.1873 0.1359 0.1365 -0.5658 15 N :fyyz -0.0029 0.0044 -0.0466 0.1873 -0.1359 0.1365 -0.5658 16 N :fzzz -0.0028 0.0030 -0.0580 0.1184 0.0000 0.1993 -0.3908 Orbital 8 9 10 11 12 1 N :s -0.0307 0.0000 0.1330 0.3588 -0.0317 2 N :s -0.0203 -0.0000 -0.1949 0.8333 -0.2609 3 N :s 7.6799 -0.0000 -7.4468 5.9597 -7.2500 4 N :s -49.4731 0.0000 19.9739 4.4293 35.1261 5 N :pz 1.3200 -0.0000 -0.3526 -0.1317 1.2581 6 N :pz -11.6758 0.0000 6.9520 -9.2809 13.0954 7 N :pz 8.3660 -0.0000 -2.8291 -1.1054 -6.5694 8 N :dxx -0.2075 0.0500 -0.1886 -0.7031 0.0042 9 N :dyy -0.2075 -0.0500 -0.1886 -0.7031 0.0042 10 N :dzz 1.2089 -0.0000 -0.6870 0.7688 -0.9396 11 N :dxx 3.7497 0.7646 -2.2428 0.9663 -3.3949 12 N :dyy 3.7497 -0.7646 -2.2428 0.9663 -3.3949 13 N :dzz 3.1707 -0.0000 -3.0989 1.9691 -3.1882 14 N :fxxz 1.4236 -0.5835 -1.0135 2.0716 -1.8873 15 N :fyyz 1.4236 0.5835 -1.0135 2.0716 -1.8873 16 N :fzzz 1.2166 -0.0000 -0.3304 0.7416 -1.7759 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.2319 -0.5843 -0.6048 -2.5289 0.0000 0.5959 0.3614 2 N :px 1.3053 2.9758 -11.5112 18.6770 -0.0000 4.4345 -22.8177 3 N :px 2.8048 2.9635 -2.3609 2.0374 -0.0000 0.8331 -0.6438 4 N :dxz -0.0293 -0.1474 0.4272 -1.2351 0.0000 0.1211 2.0181 5 N :dxz -0.6324 -1.7515 4.6902 -5.1009 0.0000 -1.9196 5.2031 6 N :fxxx -0.0149 -0.0397 0.2112 -0.5375 -0.2224 -0.1753 1.3606 7 N :fxyy -0.0149 -0.0397 0.2112 -0.5375 0.6673 -0.1753 1.3606 8 N :fxzz 0.0220 0.0594 -0.0573 -0.0092 0.0000 0.5413 0.5013 Orbital 8 1 N :px 7.4786 2 N :px -15.3692 3 N :px -2.0727 4 N :dxz -1.3261 5 N :dxz 1.7682 6 N :fxxx 1.0634 7 N :fxyy 1.0634 8 N :fxzz 1.2605 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.2319 -0.5843 -0.6048 -2.5289 0.0000 0.5959 0.3614 2 N :py 1.3053 2.9758 -11.5112 18.6770 0.0000 4.4345 -22.8177 3 N :py 2.8048 2.9635 -2.3609 2.0374 0.0000 0.8331 -0.6438 4 N :dyz -0.0293 -0.1474 0.4272 -1.2351 -0.0000 0.1211 2.0181 5 N :dyz -0.6324 -1.7515 4.6902 -5.1009 -0.0000 -1.9196 5.2031 6 N :fxxy -0.0149 -0.0397 0.2112 -0.5375 0.6673 -0.1753 1.3606 7 N :fyyy -0.0149 -0.0397 0.2112 -0.5375 -0.2224 -0.1753 1.3606 8 N :fyzz 0.0220 0.0594 -0.0573 -0.0092 0.0000 0.5413 0.5013 Orbital 8 1 N :py 7.4786 2 N :py -15.3692 3 N :py -2.0727 4 N :dyz -1.3261 5 N :dyz 1.7682 6 N :fxxy 1.0634 7 N :fyyy 1.0634 8 N :fyzz 1.2605 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy 0.1093 -0.1000 1.8595 2 N :dxy 1.8736 -1.5292 0.9138 3 N :fxyz -0.2718 1.1670 -1.5080 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 08:30:23 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : -104.8435561458928049 Iter. 1: Coupled cluster CC2 energy : -104.8435445087454383 Iter. 2: Coupled cluster CC2 energy : -104.8446493209156927 Iter. 3: Coupled cluster CC2 energy : -104.8447580833555435 Iter. 4: Coupled cluster CC2 energy : -104.8447329368547400 Iter. 5: Coupled cluster CC2 energy : -104.8447326609475994 Iter. 6: Coupled cluster CC2 energy : -104.8447340414208924 Iter. 7: Coupled cluster CC2 energy : -104.8447340122298783 Iter. 8: Coupled cluster CC2 energy : -104.8447339747947069 Iter. 9: Coupled cluster CC2 energy : -104.8447339775603950 CC2 energy converged to within 0.10D-07 is -104.844733977560 Final 2-norm of the CC vector function: 3.32561012D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.5016480920 Total MP2 energy: -104.8435561459 Total CC2 energy: -104.8447339776 +--------------------------------------------+ ! 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. 68 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6415102093 17.4563807786 2 0.6773284308 18.4310441659 3 0.7634663506 20.7749761968 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.203223768305833 @@ 1 2 -104.167405546793560 @@ 1 3 -104.081267626986772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4789 % Double Excitation Contribution : 3.5211 % ||T1||/||T2|| : 5.2346 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 | | 0.926452 | | 5 5 | 1 2 | 68 | | -0.245872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.069854 | | 2 1 2 1 | 1 1 1 3 | 40 27 | 807 | -0.038253 | | 3 1 3 1 | 1 1 1 3 | 47 27 | 1108 | -0.038253 | | 5 1 5 1 | 2 1 2 3 | 69 27 | 2373 | 0.038019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.196447 Printed all double excitations greater than 0.037529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2082 % Double Excitation Contribution : 2.7918 % ||T1||/||T2|| : 5.9007 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 | | 0.271898 | | 5 5 | 1 2 | 68 | | 0.934843 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.076923 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.037863 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.061606 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.045294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197188 Printed all double excitations greater than 0.033418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7451 % Double Excitation Contribution : 4.2549 % ||T1||/||T2|| : 4.7437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.947533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.094066 | | 1 1 1 1 | 2 2 3 3 | 28 28 | 406 | 0.044661 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.062189 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.046254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041255 -------------------------- 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. 68 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5563400305 15.1387823226 2 0.6447432922 17.5443574416 3 0.7419893157 20.1905563492 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.288393947014313 @@ 1 2 -104.199990685331286 @@ 1 3 -104.102744661861237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3998 % Double Excitation Contribution (+/-): 0.2083 % / 0.3919 % ||T1||/||T2|| : 12.8688 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 | | 0.795848 | | 5 5 | 1 2 | 68 | | 0.560179 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.018068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8612 % Double Excitation Contribution (+/-): 0.3209 % / 0.8179 % ||T1||/||T2|| : 9.3172 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 | | -0.573240 | | 1 1 | 2 3 | 28 | | 0.324664 | | 5 5 | 1 2 | 68 | | 0.738797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.022701 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.037673 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.022409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7228 % Double Excitation Contribution (+/-): 0.3495 % / 0.9276 % ||T1||/||T2|| : 8.7920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.921308 | | 5 5 | 1 2 | 68 | | -0.341238 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.033615 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.037067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022602 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6021386383 16.3850258334 2 0.6487555163 17.6535356130 3 1.1266601879 30.6579832477 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.242595339298362 @@ 2 2 -104.195978461237189 @@ 2 3 -103.718073789636534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1524 % Double Excitation Contribution : 3.8476 % ||T1||/||T2|| : 4.9990 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 | | 0.970672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.044749 | | 2 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.039356 | | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.053871 | | 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | 0.043277 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.093326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2825 % Double Excitation Contribution : 2.7175 % ||T1||/||T2|| : 5.9832 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 | | 0.975815 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053393 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.049890 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.044825 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.033596 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.036615 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.035889 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.044632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5080 % Double Excitation Contribution : 3.4920 % ||T1||/||T2|| : 5.2570 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 | | 0.884931 | | 6 5 | 2 2 | 47 | | 0.407876 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.049487 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.056598 | | 1 1 2 1 | 12 7 1 3 | 33 33 | 1729 | 0.040500 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.052831 | | 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.042927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037374 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5593102098 15.2196050116 2 0.6078127513 16.5394263038 3 1.0665920539 29.0234461739 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.285423767752192 @@ 2 2 -104.236921226243311 @@ 2 3 -103.778141923663497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3228 % Double Excitation Contribution (+/-): 0.1652 % / 0.5121 % ||T1||/||T2|| : 12.1105 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 | | 0.625877 | | 6 5 | 1 2 | 46 | | 0.754587 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.019368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9289 % Double Excitation Contribution (+/-): 0.2918 % / 0.7793 % ||T1||/||T2|| : 9.6105 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 | | 0.758759 | | 6 5 | 1 2 | 46 | | -0.615713 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.021827 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.024662 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.024708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2029 % Double Excitation Contribution (+/-): 0.2132 % / 0.5838 % ||T1||/||T2|| : 11.1563 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 | | -0.287052 | | 6 5 | 1 2 | 46 | | 0.210769 | | 6 5 | 2 2 | 47 | | 0.917891 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.028532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017856 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12208 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6021386383 16.3850258340 2 0.6487555164 17.6535356149 3 1.1266601876 30.6579832393 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.242595339274956 @@ 3 2 -104.195978461167854 @@ 3 3 -103.718073789942792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1524 % Double Excitation Contribution : 3.8476 % ||T1||/||T2|| : 4.9990 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 | | 0.970672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.039356 | | 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.044749 | | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.053871 | | 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | 0.043277 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.093326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2825 % Double Excitation Contribution : 2.7175 % ||T1||/||T2|| : 5.9832 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 | | 0.975815 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053393 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.049890 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.044825 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.035889 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.033596 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.036615 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.044632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197264 Printed all double excitations greater than 0.032970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5080 % Double Excitation Contribution : 3.4920 % ||T1||/||T2|| : 5.2570 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 | | 0.884931 | | 7 5 | 2 2 | 47 | | 0.407876 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.056598 | | 3 1 1 1 | 4 12 2 3 | 11 38 | 1972 | 0.040500 | | 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.042927 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.052831 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.049487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037374 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24363 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5593102099 15.2196050136 2 0.6078127514 16.5394263054 3 1.0665920540 29.0234461768 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.285423767681650 @@ 3 2 -104.236921226186325 @@ 3 3 -103.778141923556731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3228 % Double Excitation Contribution (+/-): 0.1652 % / 0.5121 % ||T1||/||T2|| : 12.1105 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 | | 0.625877 | | 7 5 | 1 2 | 46 | | 0.754587 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.019368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199322 Printed all double excitations greater than 0.016459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9289 % Double Excitation Contribution (+/-): 0.2918 % / 0.7793 % ||T1||/||T2|| : 9.6105 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 | | 0.758759 | | 7 5 | 1 2 | 46 | | -0.615713 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.021827 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.024662 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.024708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198926 Printed all double excitations greater than 0.020699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2029 % Double Excitation Contribution (+/-): 0.2132 % / 0.5838 % ||T1||/||T2|| : 11.1563 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 | | -0.287052 | | 7 5 | 1 2 | 46 | | 0.210769 | | 7 5 | 2 2 | 47 | | 0.917891 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.028532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017856 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10816 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1117223711 30.2515045752 2 1.1163719059 30.3780248529 3 1.1600168632 31.5656645548 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.733011606447718 @@ 4 2 -103.728362071650352 @@ 4 3 -103.684717114352196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4697 % Double Excitation Contribution : 3.5303 % ||T1||/||T2|| : 5.2275 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 | | 0.692578 | | 3 2 | 1 1 | 10 | | 0.692578 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.047520 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043137 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.039331 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.039460 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.047520 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.039460 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043137 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.039331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5593 % Double Excitation Contribution : 3.4407 % ||T1||/||T2|| : 5.2976 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 | | -0.693198 | | 3 2 | 1 1 | 10 | | 0.693198 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.047614 | | 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.037430 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.039464 | | 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.037430 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.047614 | | 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.037430 | | 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.037430 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.039464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0690 % Double Excitation Contribution : 2.9310 % ||T1||/||T2|| : 5.7548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.978878 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.055181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034240 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21603 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0990623096 29.9070067766 2 1.1174635034 30.4077287304 3 1.1552792680 31.4367480302 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.745671667981512 @@ 4 2 -103.727270474204914 @@ 4 3 -103.689454709601648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8403 % Double Excitation Contribution (+/-): 0.3756 % / 0.7841 % ||T1||/||T2|| : 9.2321 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 | | 0.691534 | | 3 2 | 1 1 | 10 | | 0.691534 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023222 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7287 % Double Excitation Contribution (+/-): 0.3950 % / 0.8763 % ||T1||/||T2|| : 8.8125 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 | | -0.700972 | | 3 2 | 1 1 | 10 | | 0.700972 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.024095 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.024095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1456 % Double Excitation Contribution (+/-): 0.2076 % / 0.6468 % ||T1||/||T2|| : 10.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.977862 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.024903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199144 Printed all double excitations greater than 0.018487 ******************************************************************************* -------------------------- 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. 72 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 73 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6283065502 17.0970909389 2 0.6520400560 17.7429124840 3 0.7599793755 20.6800907771 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.216427427369439 @@ 5 2 -104.192693921564768 @@ 5 3 -104.084754602109086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8645 % Double Excitation Contribution : 3.1355 % ||T1||/||T2|| : 5.5582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.840505 | | 5 1 | 1 3 | 29 | | 0.492105 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.061084 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.050285 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.051770 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.073392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8572 % Double Excitation Contribution : 4.1428 % ||T1||/||T2|| : 4.8102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.498207 | | 1 5 | 2 2 | 73 | | 0.253740 | | 5 1 | 1 3 | 29 | | 0.798802 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057491 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.056932 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.081098 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.049651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9529 % Double Excitation Contribution : 3.0471 % ||T1||/||T2|| : 5.6407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.947818 | | 5 1 | 1 3 | 29 | | -0.243720 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.036516 | | 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.036516 | | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.081129 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.044337 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.055195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034912 ******************************************************************************* -------------------------- 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. 72 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 73 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5588482351 15.2070340404 2 0.6483076579 17.6413487661 3 0.7445763348 20.2609527209 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.285885742459214 @@ 5 2 -104.196426319632991 @@ 5 3 -104.100157642722223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5049 % Double Excitation Contribution (+/-): 0.1316 % / 0.3635 % ||T1||/||T2|| : 14.1767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.798034 | | 5 1 | 1 3 | 29 | | 0.557771 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004204 | | 5 1 1 1 | 7 2 1 2 | 7 15 | (-) 1183 | -0.003340 | | 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 1202 | 0.003476 | | 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.005788 | | 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.005289 | | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.006022 | | 5 1 1 1 | 4 2 2 3 | 18 28 | (+) 2286 | -0.005178 | | 5 1 1 1 | 5 2 2 3 | 19 28 | (-) 2287 | -0.003212 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.012483 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.009469 | | 5 1 1 1 | 2 2 3 3 | 30 28 | (-) 2298 | -0.005131 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.010059 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011088 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.003427 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.006567 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006170 | | 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | -0.003266 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.006150 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005192 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011088 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003427 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.006567 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004014 | | 7 1 3 1 | 3 7 1 3 | 53 33 | (-) 2741 | 0.002827 | | 1 1 5 1 | 1 1 1 2 | 59 14 | (-) 1151 | -0.003183 | | 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.006126 | | 1 1 5 1 | 12 1 1 2 | 70 14 | (-) 1162 | 0.004494 | | 1 1 5 1 | 1 1 2 2 | 72 14 | (-) 1164 | 0.004371 | | 1 1 5 1 | 3 1 2 2 | 74 14 | (-) 1166 | -0.003327 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004204 | | 1 1 5 1 | 13 1 2 2 | 84 14 | (-) 1176 | -0.003340 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.011045 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.005513 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.010717 | | 1 1 5 1 | 13 2 1 3 | 71 28 | (+) 2339 | 0.004405 | | 1 1 5 1 | 13 2 1 3 | 71 28 | (-) 2339 | -0.003536 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (+) 2340 | 0.003391 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.008045 | | 1 1 5 1 | 2 2 2 3 | 73 28 | (-) 2341 | -0.003294 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.004249 | | 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.003027 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004409 | | 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003326 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.003947 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (+) 3497 | -0.003341 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006225 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.003852 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.006486 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006727 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.009700 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004158 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004416 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.003947 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (+) 4145 | -0.003341 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006225 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006727 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.009700 | | 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003326 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004158 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004416 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.003852 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.006486 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004409 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.007699 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.003696 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.006682 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.011321 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.007589 | | 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.003381 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.002926 | | 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.002897 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.005273 | | 7 5 3 5 | 4 2 1 2 | 54 69 | (-) 5766 | 0.003286 | | 7 5 3 5 | 6 2 1 2 | 56 69 | (-) 5768 | 0.003143 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004462 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.006603 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005931 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005779 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004037 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (+) 6183 | 0.003122 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | 0.003241 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.006041 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.005917 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.007699 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.003696 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006323 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.004548 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.002842 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.002990 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003750 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004200 | | 6 1 1 2 | 7 3 2 1 | 15 24 | (+) 8084 | -0.003085 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010830 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.003866 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.005607 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003411 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.006057 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.005128 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.004894 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.007225 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.003519 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.003997 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | 0.002847 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.003532 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.003997 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.002842 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.002990 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003750 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004200 | | 7 1 1 3 | 1 3 2 1 | 9 27 | (+) 11158 | -0.003085 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010830 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.003866 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.005607 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003411 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.006057 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.005128 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.004894 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.003997 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.007225 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.003519 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.003997 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | 0.002847 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.003532 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.003519 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.003519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.199504 Printed all double excitations greater than 0.002815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7884 % Double Excitation Contribution (+/-): 0.3203 % / 0.8913 % ||T1||/||T2|| : 9.0297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.583835 | | 1 5 | 2 2 | 73 | | 0.318397 | | 5 1 | 1 3 | 29 | | 0.733259 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.037354 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.027826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0315 % Double Excitation Contribution (+/-): 0.2431 % / 0.7253 % ||T1||/||T2|| : 10.1122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.929400 | | 5 1 | 1 3 | 29 | | -0.330852 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.031677 | | 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.019824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019682 ******************************************************************************* -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5881220778 16.0036158202 2 0.6236007975 16.9690408949 3 1.0935041845 29.7557624997 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.256611899801911 @@ 6 2 -104.221133180040624 @@ 6 3 -103.751229793059437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9125 % Double Excitation Contribution : 3.0875 % ||T1||/||T2|| : 5.6026 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 | | 0.779882 | | 6 1 | 1 3 | 17 | | 0.591801 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.045252 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.045214 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.048221 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.035148 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.049364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7697 % Double Excitation Contribution : 3.2303 % ||T1||/||T2|| : 5.4733 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 | | -0.602537 | | 6 1 | 1 3 | 17 | | 0.756831 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.061854 | | 6 1 1 1 | 8 12 2 2 | 16 25 | 5788 | -0.037269 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.038720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6440 % Double Excitation Contribution : 3.3560 % ||T1||/||T2|| : 5.3663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 3 | 18 | | 0.945852 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.066769 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196615 Printed all double excitations greater than 0.036639 ******************************************************************************* -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5631199887 15.3232743687 2 0.6134646056 16.6932210830 3 1.0611995036 28.8767074152 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.281613988865885 @@ 6 2 -104.231269371929628 @@ 6 3 -103.783534473983593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2263 % Double Excitation Contribution (+/-): 0.1953 % / 0.5784 % ||T1||/||T2|| : 11.3250 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 | | 0.601029 | | 6 1 | 1 3 | 17 | | 0.771144 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025387 | | 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.017794 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.018673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0526 % Double Excitation Contribution (+/-): 0.2413 % / 0.7060 % ||T1||/||T2|| : 10.2253 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 | | 0.789146 | | 6 1 | 1 3 | 17 | | -0.578809 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | 0.019619 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.025288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9004 % Double Excitation Contribution (+/-): 0.2809 % / 0.8188 % ||T1||/||T2|| : 9.4836 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 | | 0.224882 | | 6 1 | 2 3 | 18 | | 0.953811 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.023268 | | 5 1 2 1 | 5 13 1 2 | 29 26 | (-) 5856 | -0.024057 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.026734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020973 ******************************************************************************* -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5881220779 16.0036158230 2 0.6236007975 16.9690408942 3 1.0935041847 29.7557625050 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.256611899701355 @@ 7 2 -104.221133180068662 @@ 7 3 -103.751229792864649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9125 % Double Excitation Contribution : 3.0875 % ||T1||/||T2|| : 5.6026 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 | | 0.779882 | | 7 1 | 1 3 | 17 | | 0.591801 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.045252 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.045214 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.048221 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.035148 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.049364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7697 % Double Excitation Contribution : 3.2303 % ||T1||/||T2|| : 5.4733 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 | | -0.602537 | | 7 1 | 1 3 | 17 | | 0.756831 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.061854 | | 7 1 1 1 | 7 12 3 2 | 23 25 | 7390 | -0.037269 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.038720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6440 % Double Excitation Contribution : 3.3560 % ||T1||/||T2|| : 5.3663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 3 | 18 | | 0.945852 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.066769 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196615 Printed all double excitations greater than 0.036639 ******************************************************************************* -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5631199888 15.3232743713 2 0.6134646057 16.6932210845 3 1.0611995038 28.8767074210 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.281613988767859 @@ 7 2 -104.231269371876195 @@ 7 3 -103.783534473773798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2263 % Double Excitation Contribution (+/-): 0.1953 % / 0.5784 % ||T1||/||T2|| : 11.3250 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 | | 0.601029 | | 7 1 | 1 3 | 17 | | 0.771144 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025387 | | 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.017794 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.018673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0526 % Double Excitation Contribution (+/-): 0.2413 % / 0.7060 % ||T1||/||T2|| : 10.2253 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 | | 0.789146 | | 7 1 | 1 3 | 17 | | -0.578809 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | 0.019619 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.025288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9004 % Double Excitation Contribution (+/-): 0.2809 % / 0.8188 % ||T1||/||T2|| : 9.4836 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 | | 0.224882 | | 7 1 | 2 3 | 18 | | 0.953811 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.023268 | | 5 1 3 1 | 2 13 1 2 | 29 26 | (-) 7451 | -0.024057 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.026734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.020973 ******************************************************************************* -------------------------- 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. 29 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1209623817 30.5029380543 2 1.1223168712 30.5397955877 3 1.1769947922 32.0276575035 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.723771595827287 @@ 8 2 -103.722417106355834 @@ 8 3 -103.667739185367694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5042 % Double Excitation Contribution : 3.4958 % ||T1||/||T2|| : 5.2541 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 | | 0.678826 | | 7 2 | 1 1 | 10 | | 0.678826 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.042903 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.038531 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.038034 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.042903 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.038531 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.038035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196473 Printed all double excitations greater than 0.037394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7189 % Double Excitation Contribution : 3.2811 % ||T1||/||T2|| : 5.4293 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 | | -0.678337 | | 7 2 | 1 1 | 10 | | 0.678337 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.042644 | | 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.038383 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.037753 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.042644 | | 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.038383 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.037753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196692 Printed all double excitations greater than 0.036228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8434 % Double Excitation Contribution : 2.1566 % ||T1||/||T2|| : 6.7357 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 | | 0.986324 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.032687 | | 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.032687 | | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.037009 | | 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.032609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197832 Printed all double excitations greater than 0.029371 ******************************************************************************* -------------------------- 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. 29 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0977847404 29.8722423499 2 1.1230779210 30.5605048047 3 1.1630248877 31.6475170660 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.746949237196574 @@ 8 2 -103.721656056608936 @@ 8 3 -103.681709089821581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9995 % Double Excitation Contribution (+/-): 0.3207 % / 0.6798 % ||T1||/||T2|| : 9.9475 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 | | 0.334865 | | 6 3 | 1 1 | 18 | | 0.636552 | | 7 2 | 1 1 | 10 | | 0.636552 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.004879 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.005650 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011692 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.008173 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.004879 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.005650 | | 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.005057 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008024 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005739 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006845 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005716 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006137 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004773 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009207 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004773 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.005312 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004942 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.014146 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.006154 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.006940 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.005060 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.004292 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006845 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005716 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008024 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005739 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006137 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009207 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.005312 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004942 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.006940 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | -0.005060 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.004292 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.014146 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.006154 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004852 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.006422 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.006463 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015017 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006296 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.008003 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.016859 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.019236 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.012757 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015205 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007901 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009217 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.009128 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009625 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (+) 9027 | -0.004287 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004976 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017017 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017170 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.010241 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007386 | | 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004225 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005739 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.006170 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007365 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007949 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006506 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.016859 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.019236 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.012757 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015205 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.007901 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009217 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.009128 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009625 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (+) 9675 | -0.004287 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004976 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011692 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015017 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006296 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.008173 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.008003 | | 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004225 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005739 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.006170 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004852 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.006422 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.006463 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017017 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007365 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007949 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017170 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.010241 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007386 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006506 | | 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.005147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.004001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7384 % Double Excitation Contribution (+/-): 0.4017 % / 0.8599 % ||T1||/||T2|| : 8.8467 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 | | -0.685363 | | 7 2 | 1 1 | 10 | | 0.685363 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | 0.005237 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | -0.005237 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.012985 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.009427 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | 0.007612 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | -0.006250 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.007612 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.006250 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.011477 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | -0.005090 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006417 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | -0.012568 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | 0.011634 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | 0.007418 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.010592 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.007418 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.005254 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | 0.005908 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | 0.005452 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.015411 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.006692 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.007339 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.005589 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.007612 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006250 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.007612 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006250 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.011477 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.005090 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.006417 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.011634 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.010592 | | 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | 0.005254 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.005908 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005452 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.007339 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | 0.005589 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.015411 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.006692 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005237 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.007084 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.007101 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.017247 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.007492 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.008801 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.018748 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.021551 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.014090 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.016860 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.008607 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.010072 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.010044 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.010619 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (+) 9027 | -0.004645 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.005420 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018779 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.019079 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.011536 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007840 | | 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004712 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.006363 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.006793 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.008061 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.008722 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.007332 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.018748 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.021551 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.014090 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.016860 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.008607 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.010072 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.010044 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.010619 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (+) 9675 | 0.004645 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.005420 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.012985 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.017247 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | -0.007492 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | 0.009427 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | -0.008801 | | 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | 0.004712 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.006363 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | -0.006793 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.005237 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.007084 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.007101 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.018779 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | -0.008061 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | -0.008722 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.019079 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.011536 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007840 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.007332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198734 Printed all double excitations greater than 0.004493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3445 % Double Excitation Contribution (+/-): 0.1548 % / 0.5007 % ||T1||/||T2|| : 12.3105 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 | | 0.937160 | | 6 3 | 1 1 | 18 | | -0.232906 | | 7 2 | 1 1 | 10 | | -0.232906 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 6 2 2 2 | 77 5 | (-) 413 | 0.004407 | | 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.009780 | | 5 3 1 2 | 11 3 1 1 | 11 12 | (-) 935 | 0.006345 | | 5 3 1 2 | 9 3 3 1 | 37 12 | (+) 961 | 0.004262 | | 5 3 1 2 | 12 3 3 1 | 40 12 | (-) 964 | 0.006554 | | 5 3 1 2 | 14 7 1 1 | 14 16 | (+) 1274 | 0.005061 | | 5 3 1 2 | 14 7 1 1 | 14 16 | (-) 1274 | 0.005854 | | 5 3 1 2 | 6 7 2 1 | 20 16 | (-) 1280 | -0.003767 | | 5 3 1 2 | 9 7 2 1 | 23 16 | (+) 1283 | -0.006106 | | 5 3 1 2 | 9 7 2 1 | 23 16 | (-) 1283 | -0.006724 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | 0.004178 | | 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | 0.005343 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (+) 1225 | 0.007230 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.010432 | | 7 3 3 2 | 2 7 1 1 | 52 16 | (-) 1312 | -0.003369 | | 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.009681 | | 1 3 5 2 | 5 2 1 1 | 63 11 | (+) 903 | -0.004405 | | 1 3 5 2 | 8 2 1 1 | 66 11 | (-) 906 | -0.006088 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (+) 1245 | -0.003805 | | 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004570 | | 1 3 5 2 | 4 6 2 1 | 75 15 | (+) 1251 | -0.003964 | | 1 3 5 2 | 4 6 2 1 | 75 15 | (-) 1251 | -0.007036 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.011087 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.015173 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004178 | | 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.005343 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (+) 1457 | 0.007230 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.010432 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.004557 | | 5 2 1 3 | 3 3 1 1 | 3 19 | (+) 1515 | -0.006106 | | 5 2 1 3 | 3 3 1 1 | 3 19 | (-) 1515 | -0.006724 | | 5 2 1 3 | 4 3 3 1 | 32 19 | (-) 1544 | -0.003369 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (+) 1477 | -0.003805 | | 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | -0.004570 | | 7 2 3 3 | 5 2 1 1 | 55 18 | (+) 1483 | -0.003964 | | 7 2 3 3 | 5 2 1 1 | 55 18 | (-) 1483 | -0.007036 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.011087 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.015173 | | 1 2 5 3 | 7 2 2 1 | 78 18 | (+) 1506 | 0.005061 | | 1 2 5 3 | 7 2 2 1 | 78 18 | (-) 1506 | 0.005854 | | 1 2 5 3 | 13 2 2 1 | 84 18 | (-) 1512 | -0.003767 | | 5 8 1 5 | 13 1 2 2 | 27 27 | (-) 2211 | 0.004660 | | 6 8 2 5 | 5 2 1 1 | 47 25 | (-) 2063 | 0.004021 | | 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.014956 | | 7 8 3 5 | 3 3 1 1 | 53 26 | (-) 2153 | -0.008045 | | 1 8 5 5 | 8 2 2 1 | 79 25 | (-) 2095 | -0.003791 | | 1 8 5 5 | 2 3 2 1 | 73 26 | (-) 2173 | 0.003315 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | 0.005487 | | 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.004153 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.004686 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.004555 | | 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | 0.004744 | | 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | -0.005136 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004816 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.005980 | | 6 7 1 5 | 1 5 1 2 | 1 50 | (-) 5132 | 0.004125 | | 6 7 1 5 | 2 5 1 2 | 2 50 | (-) 5133 | -0.003575 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | -0.003920 | | 5 7 2 5 | 5 2 1 2 | 29 47 | (-) 4995 | 0.005715 | | 5 7 2 5 | 12 2 1 2 | 36 47 | (-) 5002 | 0.004727 | | 5 7 2 5 | 10 3 1 2 | 34 48 | (-) 5055 | 0.004039 | | 5 7 2 5 | 8 4 1 2 | 32 49 | (-) 5108 | 0.004794 | | 5 7 2 5 | 6 5 1 2 | 30 50 | (-) 5161 | 0.004560 | | 5 7 2 5 | 11 5 1 2 | 35 50 | (+) 5166 | -0.003658 | | 5 7 2 5 | 11 5 1 2 | 35 50 | (-) 5166 | 0.004560 | | 2 7 5 5 | 6 5 2 2 | 54 50 | (-) 5185 | 0.003413 | | 2 7 5 5 | 7 5 2 2 | 55 50 | (-) 5186 | -0.003871 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.005487 | | 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.004153 | | 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | 0.004744 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.004686 | | 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | -0.005136 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.004555 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | -0.003920 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004816 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.005980 | | 7 6 1 5 | 1 5 1 2 | 1 50 | (-) 8047 | 0.004125 | | 7 6 1 5 | 2 5 1 2 | 2 50 | (-) 8048 | -0.003575 | | 5 6 3 5 | 2 2 1 2 | 29 47 | (-) 7910 | 0.005715 | | 5 6 3 5 | 5 5 1 2 | 32 50 | (+) 8078 | 0.003658 | | 5 6 3 5 | 5 5 1 2 | 32 50 | (-) 8078 | -0.004560 | | 3 6 5 5 | 1 2 2 2 | 49 47 | (-) 7930 | 0.004727 | | 3 6 5 5 | 6 3 1 2 | 47 48 | (-) 7983 | 0.004039 | | 3 6 5 5 | 4 4 1 2 | 45 49 | (-) 8036 | 0.004794 | | 3 6 5 5 | 2 5 1 2 | 43 50 | (-) 8089 | 0.004560 | | 3 6 5 5 | 6 5 2 2 | 54 50 | (-) 8100 | 0.003413 | | 3 6 5 5 | 7 5 2 2 | 55 50 | (-) 8101 | -0.003871 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005895 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.006678 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.007798 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.004925 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.005976 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.003477 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.003511 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003750 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.006627 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.006435 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004427 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.006678 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.007798 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.004925 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.005976 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.003477 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.003511 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003750 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | 0.004557 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005895 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.006627 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.006435 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004427 | | 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.015212 | | 8 5 1 5 | 2 8 1 2 | 2 75 | (+) 10562 | 0.004713 | | 8 5 1 5 | 1 8 2 2 | 4 75 | (+) 10564 | 0.005133 | | 8 5 1 5 | 1 8 2 2 | 4 75 | (-) 10564 | 0.006281 | | 8 5 1 5 | 2 8 2 2 | 5 75 | (-) 10565 | 0.004271 | | 8 5 1 5 | 3 8 2 2 | 6 75 | (+) 10566 | -0.003456 | | 8 5 1 5 | 2 11 1 2 | 2 78 | (+) 10655 | -0.003343 | | 8 5 1 5 | 2 11 1 2 | 2 78 | (-) 10655 | 0.003478 | | 8 5 1 5 | 1 11 2 2 | 4 78 | (+) 10657 | -0.003486 | | 8 5 1 5 | 3 11 3 2 | 9 78 | (+) 10662 | -0.003343 | | 8 5 1 5 | 3 11 3 2 | 9 78 | (-) 10662 | 0.003478 | | 7 5 2 5 | 5 8 1 2 | 14 75 | (-) 10574 | 0.004459 | | 7 5 2 5 | 7 8 1 2 | 16 75 | (-) 10576 | 0.006143 | | 7 5 2 5 | 8 8 1 2 | 17 75 | (+) 10577 | 0.003658 | | 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.008451 | | 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.009131 | | 7 5 2 5 | 5 9 1 2 | 14 76 | (-) 10605 | 0.004804 | | 7 5 2 5 | 6 9 1 2 | 15 76 | (-) 10606 | -0.005202 | | 7 5 2 5 | 7 9 1 2 | 16 76 | (-) 10607 | -0.003680 | | 7 5 2 5 | 2 11 1 2 | 11 78 | (+) 10664 | -0.003486 | | 6 5 3 5 | 5 7 1 2 | 22 74 | (-) 10551 | 0.005381 | | 6 5 3 5 | 7 7 1 2 | 24 74 | (-) 10553 | -0.003665 | | 6 5 3 5 | 4 8 1 2 | 21 75 | (-) 10581 | 0.004459 | | 6 5 3 5 | 6 8 1 2 | 23 75 | (-) 10583 | 0.006143 | | 6 5 3 5 | 7 8 1 2 | 24 75 | (+) 10584 | 0.003658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.003239 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 : -104.8447339775603950 Iter. 1: Coupled cluster CCSD energy : -104.8531075621156532 Iter. 2: Coupled cluster CCSD energy : -104.8565252263013861 Iter. 3: Coupled cluster CCSD energy : -104.8565173585963777 Iter. 4: Coupled cluster CCSD energy : -104.8564973088949728 Iter. 5: Coupled cluster CCSD energy : -104.8565024557426710 Iter. 6: Coupled cluster CCSD energy : -104.8565027870622401 Iter. 7: Coupled cluster CCSD energy : -104.8565027450796379 Iter. 8: Coupled cluster CCSD energy : -104.8565027839344026 Iter. 9: Coupled cluster CCSD energy : -104.8565027827613108 CCSD energy converged to within 0.10D-07 is -104.856502782761 Final 2-norm of the CC vector function: 4.56626330D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.5016480920 Total RSTAR energy: -104.8447339776 Total CCSD energy: -104.8565027828 +--------------------------------------------+ ! 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 0.6431693500 17.5015282962 2 0.6760153071 18.3953122545 3 0.7658605710 20.8401262484 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.213333432714379 @@ 1 2 -104.180487475616403 @@ 1 3 -104.090642211773769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0438 % Double Excitation Contribution : 3.9562 % ||T1||/||T2|| : 4.9272 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 | | 0.928868 | | 5 5 | 1 2 | 68 | | -0.224646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.076006 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.040569 | | 5 1 5 1 | 2 1 2 3 | 69 27 | 2373 | 0.042922 | | 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.040940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196004 Printed all double excitations greater than 0.039780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3278 % Double Excitation Contribution : 3.6722 % ||T1||/||T2|| : 5.1217 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 | | 0.248196 | | 5 5 | 1 2 | 68 | | 0.934092 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.089823 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.042119 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.070023 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.056321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196293 Printed all double excitations greater than 0.038326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2459 % Double Excitation Contribution : 4.7541 % ||T1||/||T2|| : 4.4760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.941674 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.104433 | | 1 1 1 1 | 2 2 3 3 | 28 28 | 406 | 0.047668 | | 1 1 1 1 | 5 2 3 3 | 31 28 | 493 | -0.044023 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.063980 | | 5 1 5 1 | 2 2 2 3 | 69 28 | 2374 | 0.045931 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.051763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.195188 Printed all double excitations greater than 0.043608 -------------------------- 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 0.5559695683 15.1287015316 2 0.6460341159 17.5794825393 3 0.7436917470 20.2368818612 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.300533214479941 @@ 1 2 -104.210468666904774 @@ 1 3 -104.112811035767336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3224 % Double Excitation Contribution (+/-): 0.2255 % / 0.4521 % ||T1||/||T2|| : 12.1070 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 | | 0.792366 | | 5 5 | 1 2 | 68 | | 0.563034 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.023445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7419 % Double Excitation Contribution (+/-): 0.2881 % / 0.9700 % ||T1||/||T2|| : 8.8591 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 | | -0.577892 | | 1 1 | 2 3 | 28 | | 0.338481 | | 5 5 | 1 2 | 68 | | 0.728220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.026711 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.042934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6511 % Double Excitation Contribution (+/-): 0.2983 % / 1.0507 % ||T1||/||T2|| : 8.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.915081 | | 5 5 | 1 2 | 68 | | -0.354495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.034868 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.043206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023229 ******************************************************************************* -------------------------- 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 0.6011773908 16.3588689593 2 0.6479153874 17.6306745415 3 1.1238472290 30.5814387409 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.255325391963240 @@ 2 2 -104.208587395382764 @@ 2 3 -103.732655553787410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5059 % Double Excitation Contribution : 4.4941 % ||T1||/||T2|| : 4.6099 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 | | 0.964134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.042473 | | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.062029 | | 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | 0.048784 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.101871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4918 % Double Excitation Contribution : 3.5082 % ||T1||/||T2|| : 5.2445 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 | | 0.968500 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.062171 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.059220 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.052824 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.037511 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.040124 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.038046 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.051430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196461 Printed all double excitations greater than 0.037460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9591 % Double Excitation Contribution : 5.0409 % ||T1||/||T2|| : 4.3403 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 | | 0.824466 | | 6 5 | 2 2 | 47 | | 0.504147 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.051900 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.056116 | | 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.045465 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052891 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.079072 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.047386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194894 Printed all double excitations greater than 0.044904 ******************************************************************************* -------------------------- 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 0.5575436552 15.1715346158 2 0.6077654845 16.5381401080 3 1.0628493264 28.9216013776 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.298959127548898 @@ 2 2 -104.248737298272673 @@ 2 3 -103.793653456374940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1635 % Double Excitation Contribution (+/-): 0.1570 % / 0.6795 % ||T1||/||T2|| : 10.8877 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 | | 0.640834 | | 6 5 | 1 2 | 46 | | 0.741265 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.018627 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.023668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8091 % Double Excitation Contribution (+/-): 0.2664 % / 0.9246 % ||T1||/||T2|| : 9.1087 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 | | 0.747193 | | 6 5 | 1 2 | 46 | | -0.627732 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.025653 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.027182 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.030353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2574 % / 0.9845 % ||T1||/||T2|| : 8.9173 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 | | -0.258636 | | 6 5 | 1 2 | 46 | | 0.213309 | | 6 5 | 2 2 | 47 | | 0.923250 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (+) 3672 | 0.026110 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.048871 | | 6 5 1 1 | 7 14 2 2 | 15 28 | (-) 7330 | -0.032821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 ******************************************************************************* -------------------------- 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 0.6011773909 16.3588689617 2 0.6479153874 17.6306745434 3 1.1238472290 30.5814387424 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.255325391877605 @@ 3 2 -104.208587395312719 @@ 3 3 -103.732655553731902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5059 % Double Excitation Contribution : 4.4941 % ||T1||/||T2|| : 4.6099 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 | | 0.964134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.042473 | | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.062029 | | 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | 0.048784 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.101871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4918 % Double Excitation Contribution : 3.5082 % ||T1||/||T2|| : 5.2445 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 | | 0.968500 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.062171 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.059220 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.052824 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.038046 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.037511 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.040124 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.051430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.196461 Printed all double excitations greater than 0.037460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9591 % Double Excitation Contribution : 5.0409 % ||T1||/||T2|| : 4.3403 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 | | 0.824466 | | 7 5 | 2 2 | 47 | | 0.504147 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.056116 | | 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.045465 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.051900 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.052891 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.079072 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.047386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194894 Printed all double excitations greater than 0.044904 ******************************************************************************* -------------------------- 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 0.5575436552 15.1715346166 2 0.6077654846 16.5381401104 3 1.0628493264 28.9216013787 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.298959127520476 @@ 3 2 -104.248737298182974 @@ 3 3 -103.793653456335818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1635 % Double Excitation Contribution (+/-): 0.1570 % / 0.6795 % ||T1||/||T2|| : 10.8877 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 | | 0.640834 | | 7 5 | 1 2 | 46 | | 0.741265 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.018627 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.023668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8091 % Double Excitation Contribution (+/-): 0.2664 % / 0.9246 % ||T1||/||T2|| : 9.1087 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 | | 0.747193 | | 7 5 | 1 2 | 46 | | -0.627732 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.025653 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.027182 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.030353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7580 % Double Excitation Contribution (+/-): 0.2574 % / 0.9845 % ||T1||/||T2|| : 8.9173 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 | | -0.258636 | | 7 5 | 1 2 | 46 | | 0.213309 | | 7 5 | 2 2 | 47 | | 0.923250 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (+) 3672 | 0.026110 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.048871 | | 7 5 1 1 | 7 14 2 2 | 15 28 | (-) 7330 | -0.032821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022289 ******************************************************************************* -------------------------- 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 1.1100248972 30.2053139610 2 1.1136096625 30.3028603851 3 1.1503855028 31.3035819074 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.746477885536763 @@ 4 2 -103.742893120300820 @@ 4 3 -103.706117279918971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7720 % Double Excitation Contribution : 4.2280 % ||T1||/||T2|| : 4.7594 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 | | 0.690031 | | 3 2 | 1 1 | 10 | | 0.690031 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.047807 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.043707 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.047807 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.043707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195726 Printed all double excitations greater than 0.041124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7191 % Double Excitation Contribution : 4.2809 % ||T1||/||T2|| : 4.7286 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 | | -0.689989 | | 3 2 | 1 1 | 10 | | 0.689989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.047672 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.043856 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.047672 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.043856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1270 % Double Excitation Contribution : 4.8730 % ||T1||/||T2|| : 4.4183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.969422 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.070842 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.062430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195066 Printed all double excitations greater than 0.044150 ******************************************************************************* -------------------------- 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 1.0966262660 29.8407186595 2 1.1147772204 30.3346312536 3 1.1473293087 31.2204186341 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.759876516737322 @@ 4 2 -103.741725562332448 @@ 4 3 -103.709173474071278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6702 % Double Excitation Contribution (+/-): 0.3491 % / 0.9806 % ||T1||/||T2|| : 8.6140 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 | | 0.689723 | | 3 2 | 1 1 | 10 | | 0.689723 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.024154 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.024154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5457 % Double Excitation Contribution (+/-): 0.3570 % / 1.0973 % ||T1||/||T2|| : 8.2318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.700126 | | 3 2 | 1 1 | 10 | | 0.700126 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.024510 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.024510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7495 % Double Excitation Contribution (+/-): 0.2320 % / 1.0185 % ||T1||/||T2|| : 8.8865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.973902 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.031945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022365 ******************************************************************************* -------------------------- 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 0.6256485618 17.0247633948 2 0.6542794546 17.8038496207 3 0.7600774659 20.6827599535 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.230854220988277 @@ 5 2 -104.202223328126763 @@ 5 3 -104.096425316877855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6714 % Double Excitation Contribution : 4.3286 % ||T1||/||T2|| : 4.7013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.835615 | | 5 1 | 1 3 | 29 | | 0.486513 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.069171 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.059086 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.068868 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.092346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.041611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2814 % Double Excitation Contribution : 4.7186 % ||T1||/||T2|| : 4.4936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.489338 | | 1 5 | 2 2 | 73 | | 0.279117 | | 5 1 | 1 3 | 29 | | 0.792206 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.063741 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.061731 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.085574 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.047840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195224 Printed all double excitations greater than 0.043445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1527 % Double Excitation Contribution : 3.8473 % ||T1||/||T2|| : 4.9992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.934377 | | 5 1 | 1 3 | 29 | | -0.274111 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.096919 | | 5 5 1 5 | 7 4 2 2 | 21 71 | 5901 | 0.041641 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.048851 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.063741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196115 Printed all double excitations greater than 0.039229 ******************************************************************************* -------------------------- 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 0.5585333151 15.1984646300 2 0.6497808365 17.6814359939 3 0.7454907211 20.2858344366 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.297969467707034 @@ 5 2 -104.206721946274868 @@ 5 3 -104.111012061668674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4177 % Double Excitation Contribution (+/-): 0.1180 % / 0.4643 % ||T1||/||T2|| : 13.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.799477 | | 5 1 | 1 3 | 29 | | 0.554425 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003203 | | 5 1 1 1 | 7 2 1 2 | 7 15 | (-) 1183 | -0.003257 | | 5 1 1 1 | 14 2 1 3 | 14 28 | (+) 2282 | 0.005167 | | 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.004599 | | 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.005899 | | 5 1 1 1 | 4 2 2 3 | 18 28 | (+) 2286 | -0.004922 | | 5 1 1 1 | 5 2 2 3 | 19 28 | (-) 2287 | -0.003381 | | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.014656 | | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.009267 | | 5 1 1 1 | 2 2 3 3 | 30 28 | (-) 2298 | -0.004628 | | 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.011646 | | 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.010375 | | 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.003067 | | 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.006267 | | 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.005211 | | 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | -0.003093 | | 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | -0.003505 | | 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.006212 | | 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005571 | | 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.010375 | | 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003067 | | 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.006267 | | 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.004428 | | 7 1 3 1 | 3 7 1 3 | 53 33 | (-) 2741 | 0.003178 | | 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004934 | | 1 1 5 1 | 12 1 1 2 | 70 14 | (-) 1162 | 0.004037 | | 1 1 5 1 | 1 1 2 2 | 72 14 | (-) 1164 | 0.004579 | | 1 1 5 1 | 3 1 2 2 | 74 14 | (-) 1166 | -0.003813 | | 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003203 | | 1 1 5 1 | 13 1 2 2 | 84 14 | (-) 1176 | -0.003257 | | 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.012731 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.005389 | | 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.012064 | | 1 1 5 1 | 13 2 1 3 | 71 28 | (+) 2339 | 0.004134 | | 1 1 5 1 | 13 2 1 3 | 71 28 | (-) 2339 | -0.003974 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (+) 2340 | 0.003227 | | 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.009241 | | 1 1 5 1 | 2 2 2 3 | 73 28 | (-) 2341 | -0.004001 | | 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.003650 | | 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004882 | | 6 2 2 2 | 8 4 1 1 | 50 43 | (-) 3578 | -0.003855 | | 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004492 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (+) 3497 | -0.003180 | | 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.007202 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.003766 | | 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.007236 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.006482 | | 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.010835 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.003886 | | 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004749 | | 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004492 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (+) 4145 | -0.003180 | | 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.007202 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.006482 | | 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.010835 | | 5 3 1 3 | 12 5 2 1 | 26 51 | (-) 4226 | -0.003855 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.003886 | | 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004749 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.003766 | | 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.007236 | | 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004882 | | 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.008529 | | 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.003724 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008763 | | 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013064 | | 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.008647 | | 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.004102 | | 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004562 | | 5 5 1 5 | 14 6 1 2 | 14 73 | (-) 6062 | -0.003468 | | 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.005789 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.003899 | | 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.007365 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006060 | | 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.005551 | | 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004530 | | 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | 0.003633 | | 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.009965 | | 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003237 | | 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006813 | | 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.008529 | | 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.003724 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006769 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.006673 | | 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004115 | | 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003776 | | 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.005481 | | 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.006596 | | 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.009702 | | 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.003411 | | 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004857 | | 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.003260 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003486 | | 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004238 | | 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.008398 | | 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007196 | | 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.006586 | | 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | -0.003425 | | 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.007508 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.003666 | | 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.004463 | | 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.003641 | | 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.003406 | | 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.004463 | | 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004115 | | 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003776 | | 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.005481 | | 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.006596 | | 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.009702 | | 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.003411 | | 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004857 | | 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.003260 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003486 | | 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004238 | | 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.008398 | | 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007196 | | 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.006586 | | 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | -0.003425 | | 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.004463 | | 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.007508 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.003666 | | 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.004463 | | 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.003641 | | 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.003406 | | 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.003666 | | 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.003666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.003052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6999 % Double Excitation Contribution (+/-): 0.2627 % / 1.0374 % ||T1||/||T2|| : 8.7130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.577303 | | 1 5 | 2 2 | 73 | | 0.342971 | | 5 1 | 1 3 | 29 | | 0.726735 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.038635 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.029764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8870 % Double Excitation Contribution (+/-): 0.2091 % / 0.9039 % ||T1||/||T2|| : 9.4258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.918593 | | 5 1 | 1 3 | 29 | | -0.353527 | +-----------------------------------------------------------------------------+ | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.039708 | | 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.023250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021100 ******************************************************************************* -------------------------- 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 0.5858159095 15.9408617907 2 0.6245167246 16.9939645373 3 1.0921307624 29.7183897842 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.270686873226481 @@ 6 2 -104.231986058210396 @@ 6 3 -103.764372020324259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0334 % Double Excitation Contribution : 3.9666 % ||T1||/||T2|| : 4.9204 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 | | 0.794968 | | 6 1 | 1 3 | 17 | | 0.564189 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.059087 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051713 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.047396 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.040150 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.060990 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.046368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195993 Printed all double excitations greater than 0.039832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2378 % Double Excitation Contribution : 3.7622 % ||T1||/||T2|| : 5.0577 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 | | -0.574307 | | 6 1 | 1 3 | 17 | | 0.773436 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.072181 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.041487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6154 % Double Excitation Contribution : 4.3846 % ||T1||/||T2|| : 4.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 3 | 18 | | 0.938912 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.041999 | | 7 1 3 2 | 8 7 1 1 | 58 28 | 2326 | -0.042397 | | 5 6 1 5 | 2 1 3 2 | 30 46 | 3810 | 0.051113 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.092520 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041879 ******************************************************************************* -------------------------- 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 0.5620599169 15.2944283483 2 0.6128876013 16.6775199976 3 1.0583642710 28.7995568119 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.294442865842200 @@ 6 2 -104.243615181419912 @@ 6 3 -103.798138511776529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1098 % Double Excitation Contribution (+/-): 0.1619 % / 0.7283 % ||T1||/||T2|| : 10.5517 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 | | 0.621185 | | 6 1 | 1 3 | 17 | | 0.754394 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029167 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.020512 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.020411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8953 % Double Excitation Contribution (+/-): 0.2125 % / 0.8922 % ||T1||/||T2|| : 9.4617 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 | | 0.771177 | | 6 1 | 1 3 | 17 | | -0.598147 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022468 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.033140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5562 % Double Excitation Contribution (+/-): 0.2432 % / 1.2006 % ||T1||/||T2|| : 8.2619 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 | | 0.233092 | | 6 1 | 2 3 | 18 | | 0.950145 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.024604 | | 5 2 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.031063 | | 5 1 2 1 | 5 13 1 2 | 29 26 | (-) 5856 | -0.029939 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.044256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024032 ******************************************************************************* -------------------------- 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 0.5858159096 15.9408617918 2 0.6245167246 16.9939645388 3 1.0921307625 29.7183897857 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.270686873182825 @@ 7 2 -104.231986058153907 @@ 7 3 -103.764372020267672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0334 % Double Excitation Contribution : 3.9666 % ||T1||/||T2|| : 4.9204 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 | | 0.794968 | | 7 1 | 1 3 | 17 | | 0.564189 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.059087 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051713 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.047396 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.040150 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.060990 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.046368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195993 Printed all double excitations greater than 0.039832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2378 % Double Excitation Contribution : 3.7622 % ||T1||/||T2|| : 5.0577 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 | | -0.574307 | | 7 1 | 1 3 | 17 | | 0.773436 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.072181 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.041487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6154 % Double Excitation Contribution : 4.3846 % ||T1||/||T2|| : 4.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 3 | 18 | | 0.938912 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.041999 | | 1 1 5 3 | 4 9 1 1 | 62 33 | 2750 | -0.042397 | | 5 7 1 5 | 2 1 3 2 | 30 46 | 3810 | 0.051113 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.092520 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041879 ******************************************************************************* -------------------------- 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 0.5620599169 15.2944283488 2 0.6128876014 16.6775199994 3 1.0583642710 28.7995568135 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.294442865824792 @@ 7 2 -104.243615181353576 @@ 7 3 -103.798138511716814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1098 % Double Excitation Contribution (+/-): 0.1619 % / 0.7283 % ||T1||/||T2|| : 10.5517 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 | | 0.621185 | | 7 1 | 1 3 | 17 | | 0.754394 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029167 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.020512 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.020411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8953 % Double Excitation Contribution (+/-): 0.2125 % / 0.8922 % ||T1||/||T2|| : 9.4617 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 | | 0.771177 | | 7 1 | 1 3 | 17 | | -0.598147 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022468 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.033140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5562 % Double Excitation Contribution (+/-): 0.2432 % / 1.2006 % ||T1||/||T2|| : 8.2619 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 | | 0.233092 | | 7 1 | 2 3 | 18 | | 0.950145 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.024604 | | 5 3 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.031063 | | 5 1 3 1 | 2 13 1 2 | 29 26 | (-) 7451 | -0.029939 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.044256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024032 ******************************************************************************* -------------------------- 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 1.1193517214 30.4591097568 2 1.1232408272 30.5649377084 3 1.1699254845 31.8352918563 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.737151061373581 @@ 8 2 -103.733261955593264 @@ 8 3 -103.686577298241986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4273 % Double Excitation Contribution : 4.5727 % ||T1||/||T2|| : 4.5682 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 | | 0.670663 | | 7 2 | 1 1 | 10 | | 0.670663 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.048000 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.048000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.195374 Printed all double excitations greater than 0.042768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3703 % Double Excitation Contribution : 3.6297 % ||T1||/||T2|| : 5.1527 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 | | -0.675329 | | 7 2 | 1 1 | 10 | | 0.675329 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.040391 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.039412 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.040391 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.039412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7076 % Double Excitation Contribution : 4.2924 % ||T1||/||T2|| : 4.7220 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 | | 0.971935 | +-----------------------------------------------------------------------------+ | 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.046523 | | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.069946 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.069946 | | 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.047215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041436 ******************************************************************************* -------------------------- 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 1.0981577710 29.8823930290 2 1.1210463417 30.5052227203 3 1.1566525640 31.4741173156 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.758345011790837 @@ 8 2 -103.735456441093334 @@ 8 3 -103.699850218790928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9593 % Double Excitation Contribution (+/-): 0.2570 % / 0.7837 % ||T1||/||T2|| : 9.7512 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 | | 0.361608 | | 6 3 | 1 1 | 18 | | 0.627413 | | 7 2 | 1 1 | 10 | | 0.627413 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.004308 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.004714 | | 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.004415 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.005002 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.007020 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.004714 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008721 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006597 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.005002 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.007020 | | 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.006790 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.004455 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008314 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006506 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006557 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006389 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.004431 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008177 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.004243 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.007680 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.004828 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.012923 | | 5 3 2 1 | 8 2 1 2 | 32 9 | (-) 2908 | 0.004730 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.004828 | | 5 3 2 1 | 14 2 1 3 | 38 16 | (-) 3299 | 0.004200 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004894 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005413 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.013054 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.005286 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.007028 | | 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.004404 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.006770 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005503 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.004995 | | 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.004455 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006557 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006389 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008314 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006506 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.004431 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008177 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.004243 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.007680 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.012923 | | 5 2 3 1 | 5 2 1 2 | 32 9 | (-) 5823 | 0.004730 | | 5 2 3 1 | 11 2 1 3 | 38 16 | (-) 6214 | 0.004200 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004894 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005413 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.007028 | | 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | -0.004404 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.004995 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.013054 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.005286 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.006770 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005503 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005904 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005038 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005450 | | 8 1 1 1 | 3 12 1 2 | 3 25 | (-) 9013 | 0.004161 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012647 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005811 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007013 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.014523 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.018429 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.010788 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014379 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.006826 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008914 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008365 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.009864 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004873 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.014928 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.018317 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.010549 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004744 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.008795 | | 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.005494 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004339 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007134 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007157 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.006769 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.014523 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.018429 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.010788 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014379 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.006826 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008914 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.008365 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.009864 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004873 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008721 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012647 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005811 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006597 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007013 | | 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.005494 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004339 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005904 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005038 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005450 | | 4 2 5 2 | 3 6 2 1 | 31 45 | (-) 9661 | 0.004161 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.014928 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007134 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007157 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.018317 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.010549 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.004744 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.008795 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.006769 | | 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.008490 | | 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.004929 | | 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.004684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198957 Printed all double excitations greater than 0.004081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4994 % Double Excitation Contribution (+/-): 0.3397 % / 1.1609 % ||T1||/||T2|| : 8.1018 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 | | -0.682167 | | 7 2 | 1 1 | 10 | | 0.682167 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.025604 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.025604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7656 % Double Excitation Contribution (+/-): 0.1395 % / 1.0949 % ||T1||/||T2|| : 8.9449 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 | | 0.923715 | | 6 3 | 1 1 | 18 | | -0.252039 | | 7 2 | 1 1 | 10 | | -0.252039 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027073 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.027073 | | 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.022836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022221 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 : -104.8565027827613108 Iter. 1: Coupled cluster CC3 energy : -104.8637234181821185 Iter. 2: Coupled cluster CC3 energy : -104.8638642330917747 Iter. 3: Coupled cluster CC3 energy : -104.8639873046245157 Iter. 4: Coupled cluster CC3 energy : -104.8640005021748465 Iter. 5: Coupled cluster CC3 energy : -104.8639973274296437 Iter. 6: Coupled cluster CC3 energy : -104.8639974480231274 Iter. 7: Coupled cluster CC3 energy : -104.8639975820988326 Iter. 8: Coupled cluster CC3 energy : -104.8639975580167061 Iter. 9: Coupled cluster CC3 energy : -104.8639975585317927 CC3 energy converged to within 0.10D-07 is -104.863997558532 Final 2-norm of the CC vector function: 1.21107437D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.5016480920 Total RSTAR energy: -104.8565027828 Total CC3 energy: -104.8639975585 +--------------------------------------------+ ! 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= 0.765861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6410415952 17.4436291420 2 0.6752197424 18.3736638365 3 0.7634981085 20.7758403745 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.222955963317105 @@ 1 2 -104.188777816134007 @@ 1 3 -104.100499450012933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9245 % Double Excitation Contribution : 5.0755 % ||T1||/||T2|| : 4.3246 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 | | 0.928311 | | 5 5 | 1 2 | 68 | | -0.207752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.093353 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.050668 | | 5 1 5 1 | 2 1 2 3 | 69 27 | 2373 | 0.047504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5623 % Double Excitation Contribution : 4.4377 % ||T1||/||T2|| : 4.6405 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 | | 0.223619 | | 5 5 | 1 2 | 68 | | 0.935305 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.103053 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048530 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.079332 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.061107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8927 % Double Excitation Contribution : 6.1073 % ||T1||/||T2|| : 3.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.935833 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.124441 | | 1 1 1 1 | 2 2 3 3 | 28 28 | 406 | 0.056420 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.076532 | | 5 1 5 1 | 2 2 2 3 | 69 28 | 2374 | 0.051717 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.057780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.193796 Printed all double excitations greater than 0.049426 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= 0.763498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641038 17.443533 2 0.675217 18.373578 3 0.763497 20.775797 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.100501038156551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9245 % Double Excitation Contribution : 5.0755 % ||T1||/||T2|| : 4.3246 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 | | 0.928316 | | 5 5 | 1 2 | 68 | | -0.207730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.093354 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.050671 | | 5 1 5 1 | 2 1 2 3 | 69 27 | 2373 | 0.047504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.194858 Printed all double excitations greater than 0.045058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5623 % Double Excitation Contribution : 4.4377 % ||T1||/||T2|| : 4.6405 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 | | 0.223616 | | 5 5 | 1 2 | 68 | | 0.935306 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.103053 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048530 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.079332 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.061107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195512 Printed all double excitations greater than 0.042132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8927 % Double Excitation Contribution : 6.1073 % ||T1||/||T2|| : 3.9209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.935832 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.124441 | | 1 1 1 1 | 2 2 3 3 | 28 28 | 406 | 0.056420 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.076531 | | 5 1 5 1 | 2 2 2 3 | 69 28 | 2374 | 0.051717 | | 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.057780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.193796 Printed all double excitations greater than 0.049426 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= 0.675217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641062 17.444175 2 0.675167 18.372215 Converged root to diff. 0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.188831043653437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9575 % Double Excitation Contribution : 5.0425 % ||T1||/||T2|| : 4.3395 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 | | 0.928623 | | 5 5 | 1 2 | 68 | | -0.207149 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.092808 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.050419 | | 5 1 5 1 | 2 1 2 3 | 69 27 | 2373 | 0.047387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.194892 Printed all double excitations greater than 0.044911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5864 % Double Excitation Contribution : 4.4136 % ||T1||/||T2|| : 4.6537 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 | | 0.223746 | | 5 5 | 1 2 | 68 | | 0.935402 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.102554 | | 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048333 | | 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.079029 | | 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.061003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195537 Printed all double excitations greater than 0.042017 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.641062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.641069 17.444380 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.222928382225902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9694 % Double Excitation Contribution : 5.0306 % ||T1||/||T2|| : 4.3449 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 | | 0.928688 | | 5 5 | 1 2 | 68 | | -0.207117 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.092610 | | 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.050316 | | 5 1 5 1 | 2 1 2 3 | 69 27 | 2373 | 0.047344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.194904 Printed all double excitations greater than 0.044858 -------------------------- 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= 0.743692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5568210442 15.1518713693 2 0.6455438730 17.5661423539 3 0.7425845489 20.2067534674 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.307176514354282 @@ 1 2 -104.218453685483766 @@ 1 3 -104.121413009671755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1613 % Double Excitation Contribution (+/-): 0.2973 % / 0.5414 % ||T1||/||T2|| : 10.8733 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 | | 0.796521 | | 5 5 | 1 2 | 68 | | 0.556433 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.028851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3821 % Double Excitation Contribution (+/-): 0.3718 % / 1.2460 % ||T1||/||T2|| : 7.7981 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 | | -0.563823 | | 1 1 | 2 3 | 28 | | 0.335388 | | 5 5 | 1 2 | 68 | | 0.738012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.031881 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.051877 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.026223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2674 % Double Excitation Contribution (+/-): 0.3801 % / 1.3525 % ||T1||/||T2|| : 7.5310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.913955 | | 5 5 | 1 2 | 68 | | -0.352588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.042805 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.051345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026326 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= 0.742585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556819 15.151824 2 0.645541 17.566072 3 0.742582 20.206681 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.121415676183560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1613 % Double Excitation Contribution (+/-): 0.2973 % / 0.5414 % ||T1||/||T2|| : 10.8733 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 | | 0.796524 | | 5 5 | 1 2 | 68 | | 0.556429 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.028851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3821 % Double Excitation Contribution (+/-): 0.3718 % / 1.2460 % ||T1||/||T2|| : 7.7981 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 | | -0.563819 | | 1 1 | 2 3 | 28 | | 0.335392 | | 5 5 | 1 2 | 68 | | 0.738013 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.031881 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.051877 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.026223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025439 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2674 % Double Excitation Contribution (+/-): 0.3801 % / 1.3525 % ||T1||/||T2|| : 7.5310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | 0.913955 | | 5 5 | 1 2 | 68 | | -0.352589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.042805 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.051345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026326 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= 0.645541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556768 15.150441 2 0.645532 17.565810 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.218465898580291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1661 % Double Excitation Contribution (+/-): 0.2949 % / 0.5389 % ||T1||/||T2|| : 10.9051 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 | | 0.796401 | | 5 5 | 1 2 | 68 | | 0.556640 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.028662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3936 % Double Excitation Contribution (+/-): 0.3692 % / 1.2372 % ||T1||/||T2|| : 7.8263 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 | | -0.564229 | | 1 1 | 2 3 | 28 | | 0.335423 | | 5 5 | 1 2 | 68 | | 0.737765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.031701 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.051566 | | 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.026098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025349 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556726 15.149280 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.307271728524512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1702 % Double Excitation Contribution (+/-): 0.2929 % / 0.5370 % ||T1||/||T2|| : 10.9318 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 | | 0.796431 | | 5 5 | 1 2 | 68 | | 0.556645 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.028485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018219 ******************************************************************************* -------------------------- 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= 1.123847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6000829360 16.3290873286 2 0.6483651178 17.6429123297 3 1.1210262845 30.5046769365 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.263914622559241 @@ 2 2 -104.215632440700148 @@ 2 3 -103.742971274048912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0823 % Double Excitation Contribution : 5.9177 % ||T1||/||T2|| : 3.9873 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 | | 0.958434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.050972 | | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.076163 | | 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | 0.054889 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.126587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.193992 Printed all double excitations greater than 0.048653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6533 % Double Excitation Contribution : 4.3467 % ||T1||/||T2|| : 4.6911 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 | | 0.964419 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074888 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.068869 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.057604 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.043907 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.044220 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.042158 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4233 % Double Excitation Contribution : 7.5767 % ||T1||/||T2|| : 3.4926 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 | | 0.789037 | | 6 5 | 2 2 | 47 | | 0.535195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.060839 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.065751 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.070322 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.126029 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.068049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192274 Printed all double excitations greater than 0.055051 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= 1.121026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600080 16.329010 2 0.648362 17.642841 3 1.121026 30.504683 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -103.742971067025223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0823 % Double Excitation Contribution : 5.9177 % ||T1||/||T2|| : 3.9873 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 | | 0.958432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.050972 | | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.076162 | | 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | 0.054890 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.126587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.193992 Printed all double excitations greater than 0.048653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6533 % Double Excitation Contribution : 4.3467 % ||T1||/||T2|| : 4.6911 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 | | 0.964419 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074888 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.068869 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.057604 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.043907 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.044220 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.042158 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4234 % Double Excitation Contribution : 7.5766 % ||T1||/||T2|| : 3.4926 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 | | 0.789038 | | 6 5 | 2 2 | 47 | | 0.535195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.060839 | | 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.065751 | | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.070321 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.126029 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.068049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192274 Printed all double excitations greater than 0.055051 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= 0.648362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600024 16.327480 2 0.648155 17.637200 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= 0.648155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600024 16.327476 2 0.648155 17.637196 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.215842496473883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3126 % Double Excitation Contribution : 5.6874 % ||T1||/||T2|| : 4.0722 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 | | 0.959093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.049656 | | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.073593 | | 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | 0.054055 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.122355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194229 Printed all double excitations greater than 0.047697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7764 % Double Excitation Contribution : 4.2236 % ||T1||/||T2|| : 4.7620 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 | | 0.964919 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.072694 | | 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.067279 | | 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.057001 | | 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.043098 | | 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.043821 | | 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.041749 | | 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.058849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195731 Printed all double excitations greater than 0.041103 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600021 16.327394 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.263976849776640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3313 % Double Excitation Contribution : 5.6687 % ||T1||/||T2|| : 4.0793 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 | | 0.959187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.049537 | | 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.073399 | | 4 1 3 1 | 3 10 1 2 | 37 23 | 1203 | 0.053982 | | 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.122021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194249 Printed all double excitations greater than 0.047618 ******************************************************************************* -------------------------- 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= 1.062849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5590503305 15.2125333349 2 0.6073338142 16.5263937609 3 1.0599019911 28.8414003044 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.304947228069651 @@ 2 2 -104.256663744369021 @@ 2 3 -103.804095567443312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9520 % Double Excitation Contribution (+/-): 0.2035 % / 0.8445 % ||T1||/||T2|| : 9.7168 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 | | 0.647941 | | 6 5 | 1 2 | 46 | | 0.733720 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.022761 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029159 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4509 % Double Excitation Contribution (+/-): 0.3455 % / 1.2036 % ||T1||/||T2|| : 7.9720 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 | | 0.737276 | | 6 5 | 1 2 | 46 | | -0.635809 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.031425 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.033734 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8877 % Double Excitation Contribution (+/-): 0.4807 % / 1.6316 % ||T1||/||T2|| : 6.8075 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 | | -0.245901 | | 6 5 | 1 2 | 46 | | 0.213019 | | 6 5 | 2 2 | 47 | | 0.922386 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (+) 3672 | 0.046003 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.076702 | | 6 5 1 1 | 7 14 2 2 | 15 28 | (-) 7330 | -0.043500 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.035581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029067 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= 1.059902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559044 15.212357 2 0.607326 16.526186 3 1.059900 28.841335 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -103.804097958017778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9519 % Double Excitation Contribution (+/-): 0.2035 % / 0.8445 % ||T1||/||T2|| : 9.7167 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 | | 0.647968 | | 6 5 | 1 2 | 46 | | 0.733697 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.022762 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029160 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4509 % Double Excitation Contribution (+/-): 0.3455 % / 1.2036 % ||T1||/||T2|| : 7.9721 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 | | 0.737245 | | 6 5 | 1 2 | 46 | | -0.635845 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.031424 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.033733 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8877 % Double Excitation Contribution (+/-): 0.4807 % / 1.6316 % ||T1||/||T2|| : 6.8075 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 | | -0.245901 | | 6 5 | 1 2 | 46 | | 0.213004 | | 6 5 | 2 2 | 47 | | 0.922389 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 15 70 | (+) 3672 | 0.046003 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.076701 | | 6 5 1 1 | 7 14 2 2 | 15 28 | (-) 7330 | -0.043500 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.035581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029067 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= 0.607326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558733 15.203895 2 0.607298 16.525425 Converged root to diff. 0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.256699336453977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9826 % Double Excitation Contribution (+/-): 0.1963 % / 0.8211 % ||T1||/||T2|| : 9.8635 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 | | 0.647381 | | 6 5 | 1 2 | 46 | | 0.734453 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.022083 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028294 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5041 % Double Excitation Contribution (+/-): 0.3339 % / 1.1620 % ||T1||/||T2|| : 8.1149 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 | | 0.737816 | | 6 5 | 1 2 | 46 | | -0.635693 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.030434 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032636 | | 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.036515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024461 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558705 15.203145 Converged root to diff. 0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.305292233770004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9848 % Double Excitation Contribution (+/-): 0.1957 % / 0.8194 % ||T1||/||T2|| : 9.8744 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 | | 0.647423 | | 6 5 | 1 2 | 46 | | 0.734438 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.022044 | | 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028239 | | 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020151 ******************************************************************************* -------------------------- 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= 1.123847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6000829359 16.3290873279 2 0.6483651178 17.6429123293 3 1.1210262845 30.5046769362 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.263914622583243 @@ 3 2 -104.215632440713435 @@ 3 3 -103.742971274061190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0823 % Double Excitation Contribution : 5.9177 % ||T1||/||T2|| : 3.9873 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 | | 0.958434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.050972 | | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.076163 | | 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | 0.054889 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.126587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.193992 Printed all double excitations greater than 0.048653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6533 % Double Excitation Contribution : 4.3467 % ||T1||/||T2|| : 4.6911 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 | | 0.964419 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074888 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.068869 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.057604 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.042158 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.043907 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.044220 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4233 % Double Excitation Contribution : 7.5767 % ||T1||/||T2|| : 3.4926 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 | | 0.789037 | | 7 5 | 2 2 | 47 | | 0.535195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.065751 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.060839 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.070322 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.126029 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.068049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192274 Printed all double excitations greater than 0.055051 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= 1.121026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600080 16.329010 2 0.648362 17.642841 3 1.121026 30.504683 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -103.742971067037502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0823 % Double Excitation Contribution : 5.9177 % ||T1||/||T2|| : 3.9873 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 | | 0.958432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.050972 | | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.076162 | | 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | 0.054890 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.126587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.193992 Printed all double excitations greater than 0.048653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6533 % Double Excitation Contribution : 4.3467 % ||T1||/||T2|| : 4.6911 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 | | 0.964419 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.074888 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.068869 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.057604 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.042158 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.043907 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.044220 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4234 % Double Excitation Contribution : 7.5766 % ||T1||/||T2|| : 3.4926 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 | | 0.789038 | | 7 5 | 2 2 | 47 | | 0.535195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.065751 | | 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.060839 | | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.070321 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.126029 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.068049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192274 Printed all double excitations greater than 0.055051 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= 0.648362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600024 16.327480 2 0.648155 17.637200 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= 0.648155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600024 16.327476 2 0.648155 17.637196 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.215842496478260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3126 % Double Excitation Contribution : 5.6874 % ||T1||/||T2|| : 4.0722 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 | | 0.959093 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.049656 | | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.073593 | | 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | 0.054055 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.122355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.194229 Printed all double excitations greater than 0.047697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7764 % Double Excitation Contribution : 4.2236 % ||T1||/||T2|| : 4.7620 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 | | 0.964919 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.072694 | | 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.067279 | | 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | 0.057001 | | 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.041749 | | 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.043098 | | 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.043821 | | 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.058849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195731 Printed all double excitations greater than 0.041103 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600021 16.327394 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.263976849783404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3313 % Double Excitation Contribution : 5.6687 % ||T1||/||T2|| : 4.0793 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 | | 0.959187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.049537 | | 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.073399 | | 1 1 3 1 | 13 10 1 2 | 37 23 | 1203 | 0.053982 | | 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.122021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194249 Printed all double excitations greater than 0.047618 ******************************************************************************* -------------------------- 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= 1.062849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5590503305 15.2125333348 2 0.6073338141 16.5263937604 3 1.0599019911 28.8414003047 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.304947228074724 @@ 3 2 -104.256663744387694 @@ 3 3 -103.804095567433095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9520 % Double Excitation Contribution (+/-): 0.2035 % / 0.8445 % ||T1||/||T2|| : 9.7168 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 | | 0.647941 | | 7 5 | 1 2 | 46 | | 0.733720 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.022761 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029159 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4509 % Double Excitation Contribution (+/-): 0.3455 % / 1.2036 % ||T1||/||T2|| : 7.9720 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 | | 0.737276 | | 7 5 | 1 2 | 46 | | -0.635809 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.031425 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.033734 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8877 % Double Excitation Contribution (+/-): 0.4807 % / 1.6316 % ||T1||/||T2|| : 6.8075 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 | | -0.245901 | | 7 5 | 1 2 | 46 | | 0.213019 | | 7 5 | 2 2 | 47 | | 0.922386 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (+) 3672 | 0.046003 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.076702 | | 7 5 1 1 | 7 14 2 2 | 15 28 | (-) 7330 | -0.043500 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.035581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029067 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= 1.059902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559044 15.212357 2 0.607326 16.526186 3 1.059900 28.841335 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -103.804097958007574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9519 % Double Excitation Contribution (+/-): 0.2035 % / 0.8445 % ||T1||/||T2|| : 9.7167 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 | | 0.647968 | | 7 5 | 1 2 | 46 | | 0.733697 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.022762 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029160 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4509 % Double Excitation Contribution (+/-): 0.3455 % / 1.2036 % ||T1||/||T2|| : 7.9721 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 | | 0.737245 | | 7 5 | 1 2 | 46 | | -0.635845 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.031424 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.033733 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8877 % Double Excitation Contribution (+/-): 0.4807 % / 1.6316 % ||T1||/||T2|| : 6.8075 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 | | -0.245901 | | 7 5 | 1 2 | 46 | | 0.213004 | | 7 5 | 2 2 | 47 | | 0.922389 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 15 70 | (+) 3672 | 0.046003 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.076701 | | 7 5 1 1 | 7 14 2 2 | 15 28 | (-) 7330 | -0.043500 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.035581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197876 Printed all double excitations greater than 0.029067 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= 0.607326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558733 15.203895 2 0.607298 16.525425 Converged root to diff. 0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.256699336459619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9826 % Double Excitation Contribution (+/-): 0.1963 % / 0.8211 % ||T1||/||T2|| : 9.8635 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 | | 0.647381 | | 7 5 | 1 2 | 46 | | 0.734453 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.022083 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028294 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5041 % Double Excitation Contribution (+/-): 0.3339 % / 1.1620 % ||T1||/||T2|| : 8.1149 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 | | 0.737816 | | 7 5 | 1 2 | 46 | | -0.635693 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.030434 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032636 | | 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.036515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024461 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.558705 15.203145 Converged root to diff. 0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.305292233771056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9848 % Double Excitation Contribution (+/-): 0.1957 % / 0.8194 % ||T1||/||T2|| : 9.8744 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 | | 0.647423 | | 7 5 | 1 2 | 46 | | 0.734438 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.022044 | | 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.028239 | | 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020151 ******************************************************************************* -------------------------- 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= 1.150386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1081450416 30.1541604875 2 1.1119710140 30.2582704936 3 1.1463440284 31.1936077937 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.755852516926581 @@ 4 2 -103.752026544482916 @@ 4 3 -103.717653530126086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2801 % Double Excitation Contribution : 5.7199 % ||T1||/||T2|| : 4.0599 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 | | 0.684585 | | 3 2 | 1 1 | 10 | | 0.684585 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.060148 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.054005 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.060148 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.054005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194196 Printed all double excitations greater than 0.047833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1742 % Double Excitation Contribution : 5.8258 % ||T1||/||T2|| : 4.0206 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 | | -0.684383 | | 3 2 | 1 1 | 10 | | 0.684383 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.059859 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.054059 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.059859 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.054059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194087 Printed all double excitations greater than 0.048273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1953 % Double Excitation Contribution : 9.8047 % ||T1||/||T2|| : 3.0330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.944331 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.065599 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.065599 | | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.108102 | | 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.081179 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.143355 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.067698 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.067698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.189942 Printed all double excitations greater than 0.062625 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= 1.146344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108140 30.154026 2 1.111966 30.258128 3 1.146350 31.193765 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.717647734975543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2801 % Double Excitation Contribution : 5.7199 % ||T1||/||T2|| : 4.0599 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 | | 0.684585 | | 3 2 | 1 1 | 10 | | 0.684585 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.060148 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.054005 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.060148 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.054005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194196 Printed all double excitations greater than 0.047833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1742 % Double Excitation Contribution : 5.8258 % ||T1||/||T2|| : 4.0206 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 | | -0.684383 | | 3 2 | 1 1 | 10 | | 0.684383 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.059859 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.054059 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.059859 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.054059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194087 Printed all double excitations greater than 0.048273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1953 % Double Excitation Contribution : 9.8047 % ||T1||/||T2|| : 3.0330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.944331 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.065599 | | 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.065599 | | 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.108102 | | 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.081179 | | 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.143355 | | 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.067698 | | 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.067698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.189942 Printed all double excitations greater than 0.062625 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= 1.111966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108148 30.154239 2 1.111971 30.258258 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.752026988367746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3027 % Double Excitation Contribution : 5.6973 % ||T1||/||T2|| : 4.0684 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 | | 0.684667 | | 3 2 | 1 1 | 10 | | 0.684667 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.059957 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.053839 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.059957 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.053839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1980 % Double Excitation Contribution : 5.8020 % ||T1||/||T2|| : 4.0293 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 | | -0.684470 | | 3 2 | 1 1 | 10 | | 0.684470 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.059671 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.053896 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.059671 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.053896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.194111 Printed all double excitations greater than 0.048175 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.108148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.108147 30.154203 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.755850972347645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3043 % Double Excitation Contribution : 5.6957 % ||T1||/||T2|| : 4.0690 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 | | 0.684673 | | 3 2 | 1 1 | 10 | | 0.684673 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.059943 | | 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.053831 | | 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.059943 | | 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.053831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194221 Printed all double excitations greater than 0.047731 ******************************************************************************* -------------------------- 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= 1.147329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0955128070 29.8104198974 2 1.1128909521 30.2833032814 3 1.1458202432 31.1793548732 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -103.768484751562880 @@ 4 2 -103.751106606430625 @@ 4 3 -103.718177315335495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1295 % Double Excitation Contribution (+/-): 0.5229 % / 1.3476 % ||T1||/||T2|| : 7.2431 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 | | 0.687678 | | 3 2 | 1 1 | 10 | | 0.687678 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.030311 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.030311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9283 % Double Excitation Contribution (+/-): 0.5185 % / 1.5532 % ||T1||/||T2|| : 6.8753 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 | | -0.697910 | | 3 2 | 1 1 | 10 | | 0.697910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.031012 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.031012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9754 % Double Excitation Contribution (+/-): 0.4071 % / 1.6175 % ||T1||/||T2|| : 6.9564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.970120 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 46 15 | (+) 788 | -0.029743 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.041735 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (+) 2400 | -0.029743 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.041735 | | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.038038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028458 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= 1.145820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.095508 29.810289 2 1.112886 30.283170 3 1.145818 31.179299 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -103.718179351772719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1295 % Double Excitation Contribution (+/-): 0.5229 % / 1.3476 % ||T1||/||T2|| : 7.2431 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 | | 0.687679 | | 3 2 | 1 1 | 10 | | 0.687679 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.030311 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.030311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9283 % Double Excitation Contribution (+/-): 0.5185 % / 1.5532 % ||T1||/||T2|| : 6.8753 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 | | -0.697910 | | 3 2 | 1 1 | 10 | | 0.697910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.031012 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.031012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9754 % Double Excitation Contribution (+/-): 0.4071 % / 1.6175 % ||T1||/||T2|| : 6.9564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 7 | | 0.970122 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 46 15 | (+) 788 | -0.029743 | | 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.041735 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (+) 2400 | -0.029743 | | 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.041735 | | 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.038038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.028458 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= 1.112886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.095503 29.810152 2 1.112897 30.283468 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -103.751100564720986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1365 % Double Excitation Contribution (+/-): 0.5205 % / 1.3430 % ||T1||/||T2|| : 7.2568 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 | | 0.687705 | | 3 2 | 1 1 | 10 | | 0.687705 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.030223 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.030223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9376 % Double Excitation Contribution (+/-): 0.5161 % / 1.5463 % ||T1||/||T2|| : 6.8911 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 | | -0.697943 | | 3 2 | 1 1 | 10 | | 0.697943 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.030923 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.030923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197927 Printed all double excitations greater than 0.028722 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.095503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.095504 29.810184 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -103.768493415060945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1414 % Double Excitation Contribution (+/-): 0.5187 % / 1.3399 % ||T1||/||T2|| : 7.2666 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 | | 0.687726 | | 3 2 | 1 1 | 10 | | 0.687726 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.030186 | | 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.030186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198133 Printed all double excitations greater than 0.027266 ******************************************************************************* -------------------------- 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= 0.760077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6243783581 16.9901993944 2 0.6525316414 17.7562892029 3 0.7596470255 20.6710470759 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.239619200441638 @@ 5 2 -104.211465917145617 @@ 5 3 -104.104350532991191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7911 % Double Excitation Contribution : 5.2089 % ||T1||/||T2|| : 4.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.823933 | | 5 1 | 1 3 | 29 | | 0.496552 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.080165 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.067531 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.073339 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.103507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194721 Printed all double excitations greater than 0.045646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9826 % Double Excitation Contribution : 6.0174 % ||T1||/||T2|| : 3.9520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.511494 | | 1 5 | 2 2 | 73 | | 0.265836 | | 5 1 | 1 3 | 29 | | 0.774493 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.074449 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.069970 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.098258 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.062927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193889 Printed all double excitations greater than 0.049061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2811 % Double Excitation Contribution : 4.7189 % ||T1||/||T2|| : 4.4935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.933582 | | 5 1 | 1 3 | 29 | | -0.262154 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.109157 | | 5 5 1 5 | 7 4 2 2 | 21 71 | 5901 | 0.044984 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.055239 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.074693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195224 Printed all double excitations greater than 0.043446 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= 0.759647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624378 16.990199 2 0.652531 17.756284 3 0.759647 20.671041 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -104.104350740832828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7911 % Double Excitation Contribution : 5.2089 % ||T1||/||T2|| : 4.2659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.823933 | | 5 1 | 1 3 | 29 | | 0.496553 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.080165 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.067531 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.073339 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.103507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194721 Printed all double excitations greater than 0.045646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9826 % Double Excitation Contribution : 6.0174 % ||T1||/||T2|| : 3.9520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.511494 | | 1 5 | 2 2 | 73 | | 0.265837 | | 5 1 | 1 3 | 29 | | 0.774494 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.074449 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.069970 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.098258 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.062927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193889 Printed all double excitations greater than 0.049061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2811 % Double Excitation Contribution : 4.7189 % ||T1||/||T2|| : 4.4935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.933582 | | 5 1 | 1 3 | 29 | | -0.262154 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.109157 | | 5 5 1 5 | 7 4 2 2 | 21 71 | 5901 | 0.044984 | | 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.055239 | | 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.074693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195224 Printed all double excitations greater than 0.043446 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= 0.652531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624397 16.990714 2 0.652561 17.757094 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -104.211436327712377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8206 % Double Excitation Contribution : 5.1794 % ||T1||/||T2|| : 4.2787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.824154 | | 5 1 | 1 3 | 29 | | 0.496521 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.079799 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.067258 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.073197 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.103112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194752 Printed all double excitations greater than 0.045516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0289 % Double Excitation Contribution : 5.9711 % ||T1||/||T2|| : 3.9683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.511092 | | 1 5 | 2 2 | 73 | | 0.266315 | | 5 1 | 1 3 | 29 | | 0.774893 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.073998 | | 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.069681 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.097758 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.062406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193937 Printed all double excitations greater than 0.048872 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.624397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624404 16.990896 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -104.239593591649651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8270 % Double Excitation Contribution : 5.1730 % ||T1||/||T2|| : 4.2815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.824171 | | 5 1 | 1 3 | 29 | | 0.496560 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.079725 | | 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.067203 | | 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.073167 | | 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.103032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194758 Printed all double excitations greater than 0.045489 ******************************************************************************* -------------------------- 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= 0.745491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5595718125 15.2267235842 2 0.6492062122 17.6657996713 3 0.7452261152 20.2786341434 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -104.304425745987231 @@ 5 2 -104.214791346344697 @@ 5 3 -104.118771443355513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2962 % Double Excitation Contribution (+/-): 0.1421 % / 0.5617 % ||T1||/||T2|| : 11.8784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.798841 | | 5 1 | 1 3 | 29 | | 0.554451 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.018248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3224 % Double Excitation Contribution (+/-): 0.3385 % / 1.3391 % ||T1||/||T2|| : 7.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.580154 | | 1 5 | 2 2 | 73 | | 0.331211 | | 5 1 | 1 3 | 29 | | 0.727306 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.047254 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.033848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6129 % Double Excitation Contribution (+/-): 0.2536 % / 1.1335 % ||T1||/||T2|| : 8.4316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.924664 | | 5 1 | 1 3 | 29 | | -0.335362 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | 0.024006 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.046357 | | 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.026771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023555 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= 0.745226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559571 15.226714 2 0.649206 17.665782 3 0.745226 20.278622 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -104.118771904755818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2962 % Double Excitation Contribution (+/-): 0.1421 % / 0.5617 % ||T1||/||T2|| : 11.8784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.798840 | | 5 1 | 1 3 | 29 | | 0.554452 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.018248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3224 % Double Excitation Contribution (+/-): 0.3385 % / 1.3391 % ||T1||/||T2|| : 7.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.580155 | | 1 5 | 2 2 | 73 | | 0.331209 | | 5 1 | 1 3 | 29 | | 0.727306 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.047254 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.033848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198315 Printed all double excitations greater than 0.025904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6129 % Double Excitation Contribution (+/-): 0.2536 % / 1.1335 % ||T1||/||T2|| : 8.4316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 73 | | 0.924665 | | 5 1 | 1 3 | 29 | | -0.335361 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | 0.024006 | | 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.046357 | | 1 5 5 5 | 6 3 1 2 | 64 70 | (-) 5860 | -0.026771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023555 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= 0.649206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559525 15.225450 2 0.649199 17.665598 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -104.214798753691767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2998 % Double Excitation Contribution (+/-): 0.1414 % / 0.5588 % ||T1||/||T2|| : 11.9085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.798780 | | 5 1 | 1 3 | 29 | | 0.554571 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.018125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3344 % Double Excitation Contribution (+/-): 0.3363 % / 1.3293 % ||T1||/||T2|| : 7.6837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | -0.580210 | | 1 5 | 2 2 | 73 | | 0.331506 | | 5 1 | 1 3 | 29 | | 0.727212 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.046949 | | 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.033730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198327 Printed all double excitations greater than 0.025811 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.559525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559486 15.224398 Converged root to diff. 0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -104.304511204170325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3029 % Double Excitation Contribution (+/-): 0.1408 % / 0.5563 % ||T1||/||T2|| : 11.9353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 72 | | 0.798748 | | 5 1 | 1 3 | 29 | | 0.554652 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.018017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.016698 ******************************************************************************* -------------------------- 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= 1.092131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5859965452 15.9457771381 2 0.6239850277 16.9794963298 3 1.0880881675 29.6083851815 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.278001013295466 @@ 6 2 -104.240012530839238 @@ 6 3 -103.775909390982534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0954 % Double Excitation Contribution : 4.9046 % ||T1||/||T2|| : 4.4033 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 | | 0.782765 | | 6 1 | 1 3 | 17 | | 0.572637 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065618 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058682 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.059140 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049129 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.070692 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1005 % Double Excitation Contribution : 4.8995 % ||T1||/||T2|| : 4.4057 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 | | -0.585015 | | 6 1 | 1 3 | 17 | | 0.758794 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.089693 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.051967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195039 Printed all double excitations greater than 0.044269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0571 % Double Excitation Contribution : 6.9429 % ||T1||/||T2|| : 3.6610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 3 | 18 | | 0.928410 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.056400 | | 5 6 1 5 | 2 1 3 2 | 30 46 | 3810 | 0.063348 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.145193 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.082009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.192932 Printed all double excitations greater than 0.052699 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= 1.088088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585994 15.945695 2 0.623982 16.979425 3 1.088096 29.608591 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -103.775901832167023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0958 % Double Excitation Contribution : 4.9042 % ||T1||/||T2|| : 4.4035 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 | | 0.782765 | | 6 1 | 1 3 | 17 | | 0.572639 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065619 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058683 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.059122 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049118 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.070692 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1016 % Double Excitation Contribution : 4.8984 % ||T1||/||T2|| : 4.4062 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 | | -0.585027 | | 6 1 | 1 3 | 17 | | 0.758791 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.089662 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.051949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195040 Printed all double excitations greater than 0.044265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0615 % Double Excitation Contribution : 6.9385 % ||T1||/||T2|| : 3.6623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 3 | 18 | | 0.928426 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.056376 | | 5 6 1 5 | 2 1 3 2 | 30 46 | 3810 | 0.063344 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.145110 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.081960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.192937 Printed all double excitations greater than 0.052682 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= 0.623982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585852 15.941831 2 0.623927 16.977927 Converged root to diff. 0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -104.240070187026092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2304 % Double Excitation Contribution : 4.7696 % ||T1||/||T2|| : 4.4684 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 | | 0.783592 | | 6 1 | 1 3 | 17 | | 0.572681 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064854 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.057713 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.057326 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.047686 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.069100 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.050421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195172 Printed all double excitations greater than 0.043679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2755 % Double Excitation Contribution : 4.7245 % ||T1||/||T2|| : 4.4907 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 | | -0.585015 | | 6 1 | 1 3 | 17 | | 0.759867 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.086708 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043472 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.585852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585843 15.941607 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -104.278154261278033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2394 % Double Excitation Contribution : 4.7606 % ||T1||/||T2|| : 4.4728 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 | | 0.783616 | | 6 1 | 1 3 | 17 | | 0.572725 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064794 | | 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.057647 | | 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.057220 | | 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.047596 | | 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.068994 | | 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.050369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043638 ******************************************************************************* -------------------------- 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= 1.058364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5630761417 15.3220812303 2 0.6129067635 16.6780414253 3 1.0541479280 28.6848242825 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -104.300921416868349 @@ 6 2 -104.251090795074418 @@ 6 3 -103.809849630546339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8749 % Double Excitation Contribution (+/-): 0.2072 % / 0.9178 % ||T1||/||T2|| : 9.3747 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 | | 0.615313 | | 6 1 | 1 3 | 17 | | 0.757315 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.036367 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.025238 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.023652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5911 % Double Excitation Contribution (+/-): 0.2692 % / 1.1397 % ||T1||/||T2|| : 8.3654 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 | | 0.781820 | | 6 1 | 1 3 | 17 | | -0.582794 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025535 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | 0.024983 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.024032 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.040311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7052 % Double Excitation Contribution (+/-): 0.3550 % / 1.9398 % ||T1||/||T2|| : 6.5250 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 | | 0.225193 | | 6 1 | 2 3 | 18 | | 0.947545 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.043178 | | 5 2 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.040237 | | 5 1 2 1 | 5 13 1 2 | 29 26 | (-) 5856 | -0.034613 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.069854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030298 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= 1.054148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563066 15.321812 2 0.612897 16.677778 3 1.054142 28.684654 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -103.809855901940992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8749 % Double Excitation Contribution (+/-): 0.2072 % / 0.9179 % ||T1||/||T2|| : 9.3746 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 | | 0.615266 | | 6 1 | 1 3 | 17 | | 0.757351 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.036368 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.025240 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.023650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5911 % Double Excitation Contribution (+/-): 0.2692 % / 1.1397 % ||T1||/||T2|| : 8.3654 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 | | 0.781841 | | 6 1 | 1 3 | 17 | | -0.582770 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025535 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | 0.024982 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.024031 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.040312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7052 % Double Excitation Contribution (+/-): 0.3550 % / 1.9398 % ||T1||/||T2|| : 6.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 17 | | 0.225171 | | 6 1 | 2 3 | 18 | | 0.947550 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.043178 | | 5 2 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.040238 | | 5 1 2 1 | 5 13 1 2 | 29 26 | (-) 5856 | -0.034613 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.069854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030297 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= 0.612897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562813 15.314907 2 0.612821 16.675700 Converged root to diff. 0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -104.251176826460707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9085 % Double Excitation Contribution (+/-): 0.2006 % / 0.8909 % ||T1||/||T2|| : 9.5192 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 | | 0.615077 | | 6 1 | 1 3 | 17 | | 0.757733 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.035271 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.024484 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.023099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6341 % Double Excitation Contribution (+/-): 0.2612 % / 1.1047 % ||T1||/||T2|| : 8.4977 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 | | 0.780551 | | 6 1 | 1 3 | 17 | | -0.584734 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025137 | | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | 0.024214 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.039236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023375 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562786 15.314191 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -104.301211378900419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9111 % Double Excitation Contribution (+/-): 0.2001 % / 0.8889 % ||T1||/||T2|| : 9.5306 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 | | 0.615045 | | 6 1 | 1 3 | 17 | | 0.757781 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.035197 | | 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | -0.024435 | | 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.023066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020871 ******************************************************************************* -------------------------- 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= 1.092131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5859965452 15.9457771380 2 0.6239850277 16.9794963295 3 1.0880881676 29.6083851817 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.278001013301377 @@ 7 2 -104.240012530851416 @@ 7 3 -103.775909390973510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0954 % Double Excitation Contribution : 4.9046 % ||T1||/||T2|| : 4.4033 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 | | 0.782765 | | 7 1 | 1 3 | 17 | | 0.572637 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065618 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058682 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.059140 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049129 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.070692 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1005 % Double Excitation Contribution : 4.8995 % ||T1||/||T2|| : 4.4057 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 | | -0.585015 | | 7 1 | 1 3 | 17 | | 0.758794 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.089693 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.051967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195039 Printed all double excitations greater than 0.044269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0571 % Double Excitation Contribution : 6.9429 % ||T1||/||T2|| : 3.6610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 3 | 18 | | 0.928410 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.056400 | | 5 7 1 5 | 2 1 3 2 | 30 46 | 3810 | 0.063348 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.145193 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.082009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.192932 Printed all double excitations greater than 0.052699 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= 1.088088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585994 15.945695 2 0.623982 16.979425 3 1.088096 29.608591 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -103.775901832157913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0958 % Double Excitation Contribution : 4.9042 % ||T1||/||T2|| : 4.4035 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 | | 0.782765 | | 7 1 | 1 3 | 17 | | 0.572639 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065619 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058683 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.059122 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049118 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.070692 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1016 % Double Excitation Contribution : 4.8984 % ||T1||/||T2|| : 4.4062 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 | | -0.585027 | | 7 1 | 1 3 | 17 | | 0.758791 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.089662 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.051949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195040 Printed all double excitations greater than 0.044265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0615 % Double Excitation Contribution : 6.9385 % ||T1||/||T2|| : 3.6623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 3 | 18 | | 0.928426 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.056376 | | 5 7 1 5 | 2 1 3 2 | 30 46 | 3810 | 0.063344 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.145110 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.081960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.192937 Printed all double excitations greater than 0.052682 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= 0.623982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585852 15.941831 2 0.623927 16.977927 Converged root to diff. 0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -104.240070187030028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2304 % Double Excitation Contribution : 4.7696 % ||T1||/||T2|| : 4.4684 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 | | 0.783592 | | 7 1 | 1 3 | 17 | | 0.572681 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064854 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.057713 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.057326 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.047686 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.069100 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.050421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195172 Printed all double excitations greater than 0.043679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2755 % Double Excitation Contribution : 4.7245 % ||T1||/||T2|| : 4.4907 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 | | -0.585015 | | 7 1 | 1 3 | 17 | | 0.759867 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.086708 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195218 Printed all double excitations greater than 0.043472 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.585852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.585843 15.941607 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -104.278154261278189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2394 % Double Excitation Contribution : 4.7606 % ||T1||/||T2|| : 4.4728 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 | | 0.783616 | | 7 1 | 1 3 | 17 | | 0.572725 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064794 | | 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.057647 | | 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.057220 | | 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.047596 | | 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.068994 | | 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.050369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195181 Printed all double excitations greater than 0.043638 ******************************************************************************* -------------------------- 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= 1.058364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5630761417 15.3220812302 2 0.6129067634 16.6780414250 3 1.0541479280 28.6848242828 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -104.300921416872541 @@ 7 2 -104.251090795087975 @@ 7 3 -103.809849630538167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8749 % Double Excitation Contribution (+/-): 0.2072 % / 0.9178 % ||T1||/||T2|| : 9.3747 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 | | 0.615313 | | 7 1 | 1 3 | 17 | | 0.757315 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.036367 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.025238 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.023652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5911 % Double Excitation Contribution (+/-): 0.2692 % / 1.1397 % ||T1||/||T2|| : 8.3654 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 | | 0.781820 | | 7 1 | 1 3 | 17 | | -0.582794 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025535 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | 0.024983 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.024032 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.040311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7052 % Double Excitation Contribution (+/-): 0.3550 % / 1.9398 % ||T1||/||T2|| : 6.5250 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 | | 0.225193 | | 7 1 | 2 3 | 18 | | 0.947545 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.043178 | | 5 3 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.040237 | | 5 1 3 1 | 2 13 1 2 | 29 26 | (-) 7451 | -0.034613 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.069854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030298 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= 1.054148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.563066 15.321812 2 0.612897 16.677778 3 1.054142 28.684654 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -103.809855901932877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8749 % Double Excitation Contribution (+/-): 0.2072 % / 0.9179 % ||T1||/||T2|| : 9.3746 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 | | 0.615266 | | 7 1 | 1 3 | 17 | | 0.757351 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.036368 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.025240 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.023650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5911 % Double Excitation Contribution (+/-): 0.2692 % / 1.1397 % ||T1||/||T2|| : 8.3654 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 | | 0.781841 | | 7 1 | 1 3 | 17 | | -0.582770 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025535 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | 0.024982 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.024031 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.040312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7052 % Double Excitation Contribution (+/-): 0.3550 % / 1.9398 % ||T1||/||T2|| : 6.5251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 17 | | 0.225171 | | 7 1 | 2 3 | 18 | | 0.947550 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.043178 | | 5 3 1 1 | 5 5 2 3 | 19 19 | (-) 1531 | 0.040238 | | 5 1 3 1 | 2 13 1 2 | 29 26 | (-) 7451 | -0.034613 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.069854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030297 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= 0.612897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562813 15.314907 2 0.612821 16.675700 Converged root to diff. 0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -104.251176826465326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9085 % Double Excitation Contribution (+/-): 0.2006 % / 0.8909 % ||T1||/||T2|| : 9.5192 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 | | 0.615077 | | 7 1 | 1 3 | 17 | | 0.757733 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.035271 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.024484 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.023099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6341 % Double Excitation Contribution (+/-): 0.2612 % / 1.1047 % ||T1||/||T2|| : 8.4977 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 | | 0.780551 | | 7 1 | 1 3 | 17 | | -0.584734 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025137 | | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | 0.024214 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.039236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023375 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562786 15.314191 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -104.301211378902465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9111 % Double Excitation Contribution (+/-): 0.2001 % / 0.8889 % ||T1||/||T2|| : 9.5306 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 | | 0.615045 | | 7 1 | 1 3 | 17 | | 0.757781 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.035197 | | 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | -0.024435 | | 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.023066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020871 ******************************************************************************* -------------------------- 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= 1.169925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1174396263 30.4070790022 2 1.1221215693 30.5344811518 3 1.1674921800 31.7690782716 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.746557932249999 @@ 8 2 -103.741875989258418 @@ 8 3 -103.696505378549375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5852 % Double Excitation Contribution : 6.4148 % ||T1||/||T2|| : 3.8195 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 | | 0.662691 | | 7 2 | 1 1 | 10 | | 0.662691 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068967 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068967 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051728 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.051728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.193479 Printed all double excitations greater than 0.050655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2159 % Double Excitation Contribution : 4.7841 % ||T1||/||T2|| : 4.4612 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 | | -0.671395 | | 7 2 | 1 1 | 10 | | 0.671395 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051809 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.049625 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.051809 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.049625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.195157 Printed all double excitations greater than 0.043745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0561 % Double Excitation Contribution : 7.9439 % ||T1||/||T2|| : 3.4042 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 | | 0.949527 | +-----------------------------------------------------------------------------+ | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.126924 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.126924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191892 Printed all double excitations greater than 0.056370 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= 1.167492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.117437 30.407013 2 1.122118 30.534378 3 1.167495 31.769169 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -103.696502061681699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5853 % Double Excitation Contribution : 6.4147 % ||T1||/||T2|| : 3.8196 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 | | 0.662695 | | 7 2 | 1 1 | 10 | | 0.662695 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068966 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068966 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051729 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.051729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.193479 Printed all double excitations greater than 0.050655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2159 % Double Excitation Contribution : 4.7841 % ||T1||/||T2|| : 4.4612 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 | | -0.671395 | | 7 2 | 1 1 | 10 | | 0.671395 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051809 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.049625 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.051809 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.049625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.195157 Printed all double excitations greater than 0.043745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0560 % Double Excitation Contribution : 7.9440 % ||T1||/||T2|| : 3.4041 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 | | 0.949531 | +-----------------------------------------------------------------------------+ | 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.126925 | | 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.126925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191892 Printed all double excitations greater than 0.056370 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= 1.122118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.117445 30.407233 2 1.122108 30.534116 Converged root to diff. 0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -103.741889411711668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6216 % Double Excitation Contribution : 6.3784 % ||T1||/||T2|| : 3.8312 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 | | 0.662836 | | 7 2 | 1 1 | 10 | | 0.662836 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068512 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068512 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051518 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.051518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.193517 Printed all double excitations greater than 0.050511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2371 % Double Excitation Contribution : 4.7629 % ||T1||/||T2|| : 4.4716 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 | | -0.671463 | | 7 2 | 1 1 | 10 | | 0.671463 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051586 | | 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.049432 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.051586 | | 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.049432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.195179 Printed all double excitations greater than 0.043648 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.117445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.117446 30.407260 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -103.746551275470196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6238 % Double Excitation Contribution : 6.3762 % ||T1||/||T2|| : 3.8319 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 | | 0.662846 | | 7 2 | 1 1 | 10 | | 0.662846 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068500 | | 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068500 | | 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.051500 | | 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.051500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.193519 Printed all double excitations greater than 0.050502 ******************************************************************************* -------------------------- 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= 1.156653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0982003381 29.8835513394 2 1.1187151856 30.4417887358 3 1.1521891839 31.3526625666 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -103.765797220437861 @@ 8 2 -103.745282372971261 @@ 8 3 -103.711808374598789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5667 % Double Excitation Contribution (+/-): 0.3628 % / 1.0705 % ||T1||/||T2|| : 8.2928 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 | | 0.361792 | | 6 3 | 1 1 | 18 | | 0.626148 | | 7 2 | 1 1 | 10 | | 0.626148 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.004796 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.005448 | | 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.004973 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.005451 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.007600 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.005448 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010752 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006959 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.005451 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.007600 | | 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.007892 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009246 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006618 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.007355 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006501 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.006694 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009895 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.009088 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005311 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.013970 | | 5 3 2 1 | 8 2 1 2 | 32 9 | (-) 2908 | 0.004866 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005311 | | 5 3 2 1 | 14 2 1 3 | 38 16 | (-) 3299 | 0.009533 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.006015 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005904 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.016793 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.006108 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.007555 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.014295 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.006410 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005475 | | 5 7 2 5 | 5 2 1 2 | 29 47 | (-) 4995 | 0.006066 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.007355 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006501 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009246 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006618 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.006694 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009895 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.009088 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.013970 | | 5 2 3 1 | 5 2 1 2 | 32 9 | (-) 5823 | 0.004866 | | 5 2 3 1 | 11 2 1 3 | 38 16 | (-) 6214 | 0.009533 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.006015 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005904 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.007555 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005475 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.016793 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.006108 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.014295 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.006410 | | 5 6 3 5 | 2 2 1 2 | 29 47 | (-) 7910 | 0.006066 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006492 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005543 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005928 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015351 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006272 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007350 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.019329 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.023492 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.014310 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.018488 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007588 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009865 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008921 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.010397 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004866 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017721 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.022955 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.012076 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005137 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.009444 | | 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.005745 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005029 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005418 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007639 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007427 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.007044 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.019329 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.023492 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.014310 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.018488 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.007588 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009865 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.008921 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.010397 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004866 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010752 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015351 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006272 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006959 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007350 | | 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.005745 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005029 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005418 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006492 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005543 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005928 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017721 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007639 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007427 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.022955 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.012076 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005137 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.009444 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.007044 | | 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.009634 | | 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.005426 | | 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.004944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.004789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7434 % Double Excitation Contribution (+/-): 0.5691 % / 1.6874 % ||T1||/||T2|| : 6.5814 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 | | -0.679601 | | 7 2 | 1 1 | 10 | | 0.679601 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.039022 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.039022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3868 % Double Excitation Contribution (+/-): 0.1879 % / 4.4253 % ||T1||/||T2|| : 4.5472 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 | | 0.903948 | | 6 3 | 1 1 | 18 | | -0.255660 | | 7 2 | 1 1 | 10 | | -0.255660 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.100572 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.043529 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.055056 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.100572 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.043529 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.055056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195332 Printed all double excitations greater than 0.042957 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= 1.152189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.098189 29.883250 2 1.118702 30.441421 3 1.152207 31.353146 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -103.711790605915127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5669 % Double Excitation Contribution (+/-): 0.3628 % / 1.0703 % ||T1||/||T2|| : 8.2933 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 | | 0.361733 | | 6 3 | 1 1 | 18 | | 0.626165 | | 7 2 | 1 1 | 10 | | 0.626165 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.004794 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.005448 | | 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.004972 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.005450 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.007599 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.005448 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010752 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006959 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.005450 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.007599 | | 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.007890 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009247 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006618 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.007355 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006501 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.006676 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009889 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.009086 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005312 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.013970 | | 5 3 2 1 | 8 2 1 2 | 32 9 | (-) 2908 | 0.004867 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005312 | | 5 3 2 1 | 14 2 1 3 | 38 16 | (-) 3299 | 0.009526 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.006016 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005904 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.016792 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.006108 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.007555 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.014288 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.006408 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005475 | | 5 7 2 5 | 5 2 1 2 | 29 47 | (-) 4995 | 0.006067 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.007355 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006501 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009247 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006618 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.006676 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009889 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.009086 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.013970 | | 5 2 3 1 | 5 2 1 2 | 32 9 | (-) 5823 | 0.004867 | | 5 2 3 1 | 11 2 1 3 | 38 16 | (-) 6214 | 0.009526 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.006016 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005904 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.007555 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005475 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.016792 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.006108 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.014288 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.006408 | | 5 6 3 5 | 2 2 1 2 | 29 47 | (-) 7910 | 0.006067 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006492 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005543 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005929 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015351 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006273 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007350 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.019328 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.023491 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.014309 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.018488 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007588 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009865 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008921 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.010397 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004866 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017721 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.022955 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.012076 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005137 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.009444 | | 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.005745 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005028 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005417 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007639 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007427 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.007045 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.019328 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.023491 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.014309 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.018488 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.007588 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009865 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.008921 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.010397 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004866 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010752 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015351 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006273 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006959 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007350 | | 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.005745 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005028 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005417 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006492 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005543 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005929 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017721 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007639 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007427 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.022955 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.012076 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005137 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.009444 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.007045 | | 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.009632 | | 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.005426 | | 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.004944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.004788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7434 % Double Excitation Contribution (+/-): 0.5691 % / 1.6874 % ||T1||/||T2|| : 6.5814 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 | | -0.679601 | | 7 2 | 1 1 | 10 | | 0.679601 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.039022 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.039022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4064 % Double Excitation Contribution (+/-): 0.1878 % / 4.4057 % ||T1||/||T2|| : 4.5574 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 | | 0.904069 | | 6 3 | 1 1 | 18 | | -0.255635 | | 7 2 | 1 1 | 10 | | -0.255635 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.100268 | | 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.043433 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.054941 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.100268 | | 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.043433 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.054941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195352 Printed all double excitations greater than 0.042865 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= 1.118702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.098179 29.882958 2 1.118731 30.442219 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -103.745266575667642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5720 % Double Excitation Contribution (+/-): 0.3611 % / 1.0669 % ||T1||/||T2|| : 8.3083 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 | | 0.361698 | | 6 3 | 1 1 | 18 | | 0.626197 | | 7 2 | 1 1 | 10 | | 0.626197 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.004791 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.005440 | | 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.004965 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.005447 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.007594 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.005440 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010724 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006960 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.005447 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.007594 | | 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.007879 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009240 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006618 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.007349 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006501 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.006668 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009880 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.009074 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005307 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.013962 | | 5 3 2 1 | 8 2 1 2 | 32 9 | (-) 2908 | 0.004866 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005307 | | 5 3 2 1 | 14 2 1 3 | 38 16 | (-) 3299 | 0.009488 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.005996 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005900 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.016731 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.006097 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.007552 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.014241 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.006405 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005471 | | 5 7 2 5 | 5 2 1 2 | 29 47 | (-) 4995 | 0.006042 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.007349 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006501 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009240 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006618 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.006668 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009880 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.009074 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.013962 | | 5 2 3 1 | 5 2 1 2 | 32 9 | (-) 5823 | 0.004866 | | 5 2 3 1 | 11 2 1 3 | 38 16 | (-) 6214 | 0.009488 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.005996 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005900 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.007552 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005471 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.016731 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.006097 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.014241 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.006405 | | 5 6 3 5 | 2 2 1 2 | 29 47 | (-) 7910 | 0.006042 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006488 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005541 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005927 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015316 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006270 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007350 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.019251 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.023416 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.014256 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.018430 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007583 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009859 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008920 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.010397 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004869 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017687 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.022888 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.012058 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005134 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.009441 | | 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.005743 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005015 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005406 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007637 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007428 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.007045 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.019251 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.023416 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.014256 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.018430 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.007583 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009859 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.008920 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.010397 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004869 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010724 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015316 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006270 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006960 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007350 | | 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.005743 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005015 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005406 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006488 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005541 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005927 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017687 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007637 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007428 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.022888 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.012058 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005134 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.009441 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.007045 | | 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.009618 | | 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.005422 | | 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.004940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.004780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7577 % Double Excitation Contribution (+/-): 0.5643 % / 1.6780 % ||T1||/||T2|| : 6.6027 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 | | -0.679646 | | 7 2 | 1 1 | 10 | | 0.679646 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.038757 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.038757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029949 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.098179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.098175 29.882850 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -103.765822994152373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.8829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5763 % Double Excitation Contribution (+/-): 0.3603 % / 1.0634 % ||T1||/||T2|| : 8.3210 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 | | 0.361609 | | 6 3 | 1 1 | 18 | | 0.626226 | | 7 2 | 1 1 | 10 | | 0.626226 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 8 2 1 1 | 8 11 | (-) 848 | 0.004786 | | 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.005436 | | 1 3 5 2 | 5 1 1 1 | 63 10 | (-) 819 | 0.004960 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (+) 1254 | -0.005445 | | 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.007591 | | 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.005436 | | 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010714 | | 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006957 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (+) 1486 | -0.005445 | | 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.007591 | | 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.007866 | | 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009236 | | 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006618 | | 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.007344 | | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.006501 | | 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.006634 | | 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009858 | | 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.009064 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005304 | | 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.013957 | | 5 3 2 1 | 8 2 1 2 | 32 9 | (-) 2908 | 0.004867 | | 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005304 | | 5 3 2 1 | 14 2 1 3 | 38 16 | (-) 3299 | 0.009357 | | 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.005999 | | 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005898 | | 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.016699 | | 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.006091 | | 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.007549 | | 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | 0.014080 | | 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.006390 | | 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005469 | | 5 7 2 5 | 5 2 1 2 | 29 47 | (-) 4995 | 0.005976 | | 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.007344 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.006501 | | 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009236 | | 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006618 | | 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.006634 | | 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009858 | | 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.009064 | | 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.013957 | | 5 2 3 1 | 5 2 1 2 | 32 9 | (-) 5823 | 0.004867 | | 5 2 3 1 | 11 2 1 3 | 38 16 | (-) 6214 | 0.009357 | | 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.005999 | | 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005898 | | 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.007549 | | 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005469 | | 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.016699 | | 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.006091 | | 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | 0.014080 | | 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.006390 | | 5 6 3 5 | 2 2 1 2 | 29 47 | (-) 7910 | 0.005976 | | 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006485 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005537 | | 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005923 | | 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015302 | | 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006267 | | 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007348 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.019210 | | 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.023374 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.014231 | | 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.018402 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.007579 | | 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.009853 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.008915 | | 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.010393 | | 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004868 | | 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017670 | | 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.022849 | | 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.012050 | | 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005132 | | 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.009437 | | 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.005744 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005008 | | 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.005399 | | 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007633 | | 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.007427 | | 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.007044 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.019210 | | 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.023374 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.014231 | | 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.018402 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.007579 | | 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.009853 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.008915 | | 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.010393 | | 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | 0.004868 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010714 | | 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015302 | | 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006267 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006957 | | 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007348 | | 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.005744 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005008 | | 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.005399 | | 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006485 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005537 | | 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005923 | | 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017670 | | 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007633 | | 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007427 | | 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.022849 | | 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.012050 | | 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005132 | | 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.009437 | | 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.007044 | | 8 5 1 5 | 1 8 1 2 | 1 75 | (-) 10561 | -0.009611 | | 7 5 2 5 | 2 9 1 2 | 11 76 | (-) 10602 | -0.005416 | | 7 5 2 5 | 3 9 1 2 | 12 76 | (-) 10603 | -0.004940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.004773 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.5016480920 Total MP2 energy: -104.8435561459 Total CC2 energy: -104.8447339776 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6415102 | 17.45638 | 140795.215 | 96.48 | | ^1Ag | 2 | 0.6773284 | 18.43104 | 148656.406 | 97.21 | | ^1Ag | 3 | 0.7634664 | 20.77498 | 167561.494 | 95.75 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5563400 | 15.13878 | 122102.522 | 99.40 | | ^3Ag | 2 | 0.6447433 | 17.54436 | 141504.795 | 98.86 | | ^3Ag | 3 | 0.7419893 | 20.19056 | 162847.830 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6021386 | 16.38503 | 132154.154 | 96.15 | | ^1B3u | 2 | 0.6487555 | 17.65354 | 142385.376 | 97.28 | | ^1B3u | 3 | 1.1266602 | 30.65798 | 247273.327 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5593102 | 15.21961 | 122754.401 | 99.32 | | ^3B3u | 2 | 0.6078128 | 16.53943 | 133399.478 | 98.93 | | ^3B3u | 3 | 1.0665921 | 29.02345 | 234089.896 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6021386 | 16.38503 | 132154.154 | 96.15 | | ^1B2u | 2 | 0.6487555 | 17.65354 | 142385.376 | 97.28 | | ^1B2u | 3 | 1.1266602 | 30.65798 | 247273.327 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5593102 | 15.21961 | 122754.401 | 99.32 | | ^3B2u | 2 | 0.6078128 | 16.53943 | 133399.478 | 98.93 | | ^3B2u | 3 | 1.0665921 | 29.02345 | 234089.896 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1117224 | 30.25150 | 243994.855 | 96.47 | | ^1B1g | 2 | 1.1163719 | 30.37802 | 245015.310 | 96.56 | | ^1B1g | 3 | 1.1600169 | 31.56566 | 254594.271 | 97.07 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0990623 | 29.90701 | 241216.293 | 98.84 | | ^3B1g | 2 | 1.1174635 | 30.40773 | 245254.888 | 98.73 | | ^3B1g | 3 | 1.1552793 | 31.43675 | 253554.489 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6283066 | 17.09709 | 137897.347 | 96.86 | | ^1B1u | 2 | 0.6520401 | 17.74291 | 143106.250 | 95.86 | | ^1B1u | 3 | 0.7599794 | 20.68009 | 166796.192 | 96.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5588482 | 15.20703 | 122653.009 | 99.50 | | ^3B1u | 2 | 0.6483077 | 17.64135 | 142287.083 | 98.79 | | ^3B1u | 3 | 0.7445763 | 20.26095 | 163415.615 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5881221 | 16.00362 | 129077.875 | 96.91 | | ^1B2g | 2 | 0.6236008 | 16.96904 | 136864.554 | 96.77 | | ^1B2g | 3 | 1.0935042 | 29.75576 | 239996.426 | 96.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5631200 | 15.32327 | 123590.551 | 99.23 | | ^3B2g | 2 | 0.6134646 | 16.69322 | 134639.917 | 99.05 | | ^3B2g | 3 | 1.0611995 | 28.87671 | 232906.368 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5881221 | 16.00362 | 129077.875 | 96.91 | | ^1B3g | 2 | 0.6236008 | 16.96904 | 136864.554 | 96.77 | | ^1B3g | 3 | 1.0935042 | 29.75576 | 239996.426 | 96.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5631200 | 15.32327 | 123590.551 | 99.23 | | ^3B3g | 2 | 0.6134646 | 16.69322 | 134639.917 | 99.05 | | ^3B3g | 3 | 1.0611995 | 28.87671 | 232906.368 | 98.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1209624 | 30.50294 | 246022.803 | 96.50 | | ^1Au | 2 | 1.1223169 | 30.53980 | 246320.079 | 96.72 | | ^1Au | 3 | 1.1769948 | 32.02766 | 258320.496 | 97.84 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0977847 | 29.87224 | 240935.899 | 99.00 | | ^3Au | 2 | 1.1230779 | 30.56050 | 246487.110 | 98.74 | | ^3Au | 3 | 1.1630249 | 31.64752 | 255254.456 | 99.34 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -104.2032237683 2 ^1Ag -104.1674055468 3 ^1Ag -104.0812676270 1 ^3Ag -104.2883939470 2 ^3Ag -104.1999906853 3 ^3Ag -104.1027446619 1 ^1B3u -104.2425953393 2 ^1B3u -104.1959784612 3 ^1B3u -103.7180737896 1 ^3B3u -104.2854237678 2 ^3B3u -104.2369212262 3 ^3B3u -103.7781419237 1 ^1B2u -104.2425953393 2 ^1B2u -104.1959784612 3 ^1B2u -103.7180737899 1 ^3B2u -104.2854237677 2 ^3B2u -104.2369212262 3 ^3B2u -103.7781419236 1 ^1B1g -103.7330116064 2 ^1B1g -103.7283620717 3 ^1B1g -103.6847171144 1 ^3B1g -103.7456716680 2 ^3B1g -103.7272704742 3 ^3B1g -103.6894547096 1 ^1B1u -104.2164274274 2 ^1B1u -104.1926939216 3 ^1B1u -104.0847546021 1 ^3B1u -104.2858857425 2 ^3B1u -104.1964263196 3 ^3B1u -104.1001576427 1 ^1B2g -104.2566118998 2 ^1B2g -104.2211331800 3 ^1B2g -103.7512297931 1 ^3B2g -104.2816139889 2 ^3B2g -104.2312693719 3 ^3B2g -103.7835344740 1 ^1B3g -104.2566118997 2 ^1B3g -104.2211331801 3 ^1B3g -103.7512297929 1 ^3B3g -104.2816139888 2 ^3B3g -104.2312693719 3 ^3B3g -103.7835344738 1 ^1Au -103.7237715958 2 ^1Au -103.7224171064 3 ^1Au -103.6677391854 1 ^3Au -103.7469492372 2 ^3Au -103.7216560566 3 ^3Au -103.6817090898 Total SCF energy: -104.5016480920 Total RSTAR energy: -104.8447339776 Total CCSD energy: -104.8565027828 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6431694 | 17.50153 | 141159.355 | 96.04 | | ^1Ag | 2 | 0.6760153 | 18.39531 | 148368.209 | 96.33 | | ^1Ag | 3 | 0.7658606 | 20.84013 | 168086.965 | 95.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5559696 | 15.12870 | 122021.215 | 99.32 | | ^3Ag | 2 | 0.6460341 | 17.57948 | 141788.098 | 98.74 | | ^3Ag | 3 | 0.7436917 | 20.23688 | 163221.471 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6011774 | 16.35887 | 131943.185 | 95.51 | | ^1B3u | 2 | 0.6479154 | 17.63067 | 142200.989 | 96.49 | | ^1B3u | 3 | 1.1238472 | 30.58144 | 246655.954 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5575437 | 15.17153 | 122366.687 | 99.16 | | ^3B3u | 2 | 0.6077655 | 16.53814 | 133389.104 | 98.81 | | ^3B3u | 3 | 1.0628493 | 28.92160 | 233268.462 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6011774 | 16.35887 | 131943.185 | 95.51 | | ^1B2u | 2 | 0.6479154 | 17.63067 | 142200.990 | 96.49 | | ^1B2u | 3 | 1.1238472 | 30.58144 | 246655.954 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5575437 | 15.17153 | 122366.687 | 99.16 | | ^3B2u | 2 | 0.6077655 | 16.53814 | 133389.104 | 98.81 | | ^3B2u | 3 | 1.0628493 | 28.92160 | 233268.462 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1100249 | 30.20531 | 243622.303 | 95.77 | | ^1B1g | 2 | 1.1136097 | 30.30286 | 244409.068 | 95.72 | | ^1B1g | 3 | 1.1503855 | 31.30358 | 252480.432 | 95.13 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0966263 | 29.84072 | 240681.643 | 98.67 | | ^3B1g | 2 | 1.1147772 | 30.33463 | 244665.317 | 98.55 | | ^3B1g | 3 | 1.1473293 | 31.22042 | 251809.675 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6256486 | 17.02476 | 137313.986 | 95.67 | | ^1B1u | 2 | 0.6542795 | 17.80385 | 143597.741 | 95.28 | | ^1B1u | 3 | 0.7600775 | 20.68276 | 166817.720 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5585333 | 15.19846 | 122583.892 | 99.42 | | ^3B1u | 2 | 0.6497808 | 17.68144 | 142610.408 | 98.70 | | ^3B1u | 3 | 0.7454907 | 20.28583 | 163616.300 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5858159 | 15.94086 | 128571.730 | 96.03 | | ^1B2g | 2 | 0.6245167 | 16.99396 | 137065.577 | 96.24 | | ^1B2g | 3 | 1.0921308 | 29.71839 | 239694.994 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5620599 | 15.29443 | 123357.892 | 99.11 | | ^3B2g | 2 | 0.6128876 | 16.67752 | 134513.279 | 98.90 | | ^3B2g | 3 | 1.0583643 | 28.79956 | 232284.106 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5858159 | 15.94086 | 128571.730 | 96.03 | | ^1B3g | 2 | 0.6245167 | 16.99396 | 137065.577 | 96.24 | | ^1B3g | 3 | 1.0921308 | 29.71839 | 239694.994 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5620599 | 15.29443 | 123357.892 | 99.11 | | ^3B3g | 2 | 0.6128876 | 16.67752 | 134513.279 | 98.90 | | ^3B3g | 3 | 1.0583643 | 28.79956 | 232284.106 | 98.56 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1193517 | 30.45911 | 245669.304 | 95.43 | | ^1Au | 2 | 1.1232408 | 30.56494 | 246522.864 | 96.37 | | ^1Au | 3 | 1.1699255 | 31.83529 | 256768.962 | 95.71 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0981578 | 29.88239 | 241017.770 | 98.96 | | ^3Au | 2 | 1.1210463 | 30.50522 | 246041.230 | 98.50 | | ^3Au | 3 | 1.1566526 | 31.47412 | 253855.893 | 98.77 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -104.2133334327 2 ^1Ag -104.1804874756 3 ^1Ag -104.0906422118 1 ^3Ag -104.3005332145 2 ^3Ag -104.2104686669 3 ^3Ag -104.1128110358 1 ^1B3u -104.2553253920 2 ^1B3u -104.2085873954 3 ^1B3u -103.7326555538 1 ^3B3u -104.2989591275 2 ^3B3u -104.2487372983 3 ^3B3u -103.7936534564 1 ^1B2u -104.2553253919 2 ^1B2u -104.2085873953 3 ^1B2u -103.7326555537 1 ^3B2u -104.2989591275 2 ^3B2u -104.2487372982 3 ^3B2u -103.7936534563 1 ^1B1g -103.7464778855 2 ^1B1g -103.7428931203 3 ^1B1g -103.7061172799 1 ^3B1g -103.7598765167 2 ^3B1g -103.7417255623 3 ^3B1g -103.7091734741 1 ^1B1u -104.2308542210 2 ^1B1u -104.2022233281 3 ^1B1u -104.0964253169 1 ^3B1u -104.2979694677 2 ^3B1u -104.2067219463 3 ^3B1u -104.1110120617 1 ^1B2g -104.2706868732 2 ^1B2g -104.2319860582 3 ^1B2g -103.7643720203 1 ^3B2g -104.2944428658 2 ^3B2g -104.2436151814 3 ^3B2g -103.7981385118 1 ^1B3g -104.2706868732 2 ^1B3g -104.2319860582 3 ^1B3g -103.7643720203 1 ^3B3g -104.2944428658 2 ^3B3g -104.2436151814 3 ^3B3g -103.7981385117 1 ^1Au -103.7371510614 2 ^1Au -103.7332619556 3 ^1Au -103.6865772982 1 ^3Au -103.7583450118 2 ^3Au -103.7354564411 3 ^3Au -103.6998502188 Total SCF energy: -104.5016480920 Total RSTAR energy: -104.8565027828 Total CC3 energy: -104.8639975585 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6410692 | 17.44438 | 140698.420 | 94.97 | | ^1Ag | 2 | 0.6751665 | 18.37222 | 148181.921 | 95.59 | | ^1Ag | 3 | 0.7634965 | 20.77580 | 167568.116 | 93.89 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5567258 | 15.14928 | 122187.195 | 99.17 | | ^3Ag | 2 | 0.6455317 | 17.56581 | 141677.822 | 98.39 | | ^3Ag | 3 | 0.7425819 | 20.20668 | 162977.883 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6000207 | 16.32739 | 131689.323 | 94.33 | | ^1B3u | 2 | 0.6481551 | 17.63720 | 142253.592 | 95.78 | | ^1B3u | 3 | 1.1210265 | 30.50468 | 246036.874 | 92.42 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5587053 | 15.20315 | 122621.644 | 98.98 | | ^3B3u | 2 | 0.6072982 | 16.52543 | 133286.552 | 98.50 | | ^3B3u | 3 | 1.0598996 | 28.84134 | 232621.072 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6000207 | 16.32739 | 131689.323 | 94.33 | | ^1B2u | 2 | 0.6481551 | 17.63720 | 142253.592 | 95.78 | | ^1B2u | 3 | 1.1210265 | 30.50468 | 246036.874 | 92.42 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5587053 | 15.20315 | 122621.644 | 98.98 | | ^3B2u | 2 | 0.6072982 | 16.52543 | 133286.552 | 98.50 | | ^3B2u | 3 | 1.0598996 | 28.84134 | 232621.072 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1081466 | 30.15420 | 243210.061 | 94.30 | | ^1B1g | 2 | 1.1119706 | 30.25826 | 244049.329 | 94.20 | | ^1B1g | 3 | 1.1463498 | 31.19377 | 251594.703 | 90.20 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0955041 | 29.81018 | 240435.366 | 98.14 | | ^3B1g | 2 | 1.1128970 | 30.28347 | 244252.655 | 97.94 | | ^3B1g | 3 | 1.1458182 | 31.17930 | 251478.026 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6244040 | 16.99090 | 137040.829 | 94.83 | | ^1B1u | 2 | 0.6525612 | 17.75709 | 143220.634 | 94.03 | | ^1B1u | 3 | 0.7596468 | 20.67104 | 166723.204 | 95.28 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5594864 | 15.22440 | 122793.060 | 99.30 | | ^3B1u | 2 | 0.6491988 | 17.66560 | 142482.667 | 98.33 | | ^3B1u | 3 | 0.7452257 | 20.27862 | 163558.124 | 98.61 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5858433 | 15.94161 | 128577.741 | 95.24 | | ^1B2g | 2 | 0.6239274 | 16.97793 | 136936.229 | 95.28 | | ^1B2g | 3 | 1.0880957 | 29.60859 | 238809.406 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5627862 | 15.31419 | 123517.288 | 98.91 | | ^3B2g | 2 | 0.6128207 | 16.67570 | 134498.603 | 98.63 | | ^3B2g | 3 | 1.0541417 | 28.68465 | 231357.349 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5858433 | 15.94161 | 128577.741 | 95.24 | | ^1B3g | 2 | 0.6239274 | 16.97793 | 136936.229 | 95.28 | | ^1B3g | 3 | 1.0880957 | 29.60859 | 238809.406 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5627862 | 15.31419 | 123517.288 | 98.91 | | ^3B3g | 2 | 0.6128207 | 16.67570 | 134498.603 | 98.63 | | ^3B3g | 3 | 1.0541417 | 28.68465 | 231357.349 | 97.71 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1174463 | 30.40726 | 245251.109 | 93.62 | | ^1Au | 2 | 1.1221081 | 30.53412 | 246274.270 | 95.24 | | ^1Au | 3 | 1.1674955 | 31.76917 | 256235.641 | 92.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0981746 | 29.88285 | 241021.455 | 98.58 | | ^3Au | 2 | 1.1187310 | 30.44222 | 245533.068 | 97.76 | | ^3Au | 3 | 1.1522070 | 31.35315 | 252880.194 | 95.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -104.2229283822 2 ^1Ag -104.1888310437 3 ^1Ag -104.1005010382 1 ^3Ag -104.3072717285 2 ^3Ag -104.2184658986 3 ^3Ag -104.1214156762 1 ^1B3u -104.2639768498 2 ^1B3u -104.2158424965 3 ^1B3u -103.7429710670 1 ^3B3u -104.3052922338 2 ^3B3u -104.2566993365 3 ^3B3u -103.8040979580 1 ^1B2u -104.2639768498 2 ^1B2u -104.2158424965 3 ^1B2u -103.7429710670 1 ^3B2u -104.3052922338 2 ^3B2u -104.2566993365 3 ^3B2u -103.8040979580 1 ^1B1g -103.7558509723 2 ^1B1g -103.7520269884 3 ^1B1g -103.7176477350 1 ^3B1g -103.7684934151 2 ^3B1g -103.7511005647 3 ^3B1g -103.7181793518 1 ^1B1u -104.2395935916 2 ^1B1u -104.2114363277 3 ^1B1u -104.1043507408 1 ^3B1u -104.3045112042 2 ^3B1u -104.2147987537 3 ^3B1u -104.1187719048 1 ^1B2g -104.2781542613 2 ^1B2g -104.2400701870 3 ^1B2g -103.7759018322 1 ^3B2g -104.3012113789 2 ^3B2g -104.2511768265 3 ^3B2g -103.8098559019 1 ^1B3g -104.2781542613 2 ^1B3g -104.2400701870 3 ^1B3g -103.7759018322 1 ^3B3g -104.3012113789 2 ^3B3g -104.2511768265 3 ^3B3g -103.8098559019 1 ^1Au -103.7465512755 2 ^1Au -103.7418894117 3 ^1Au -103.6965020617 1 ^3Au -103.7658229942 2 ^3Au -103.7452665757 3 ^3Au -103.7117906059 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6936.563 1782.863 Date and time (Linux) : Wed Oct 9 09:00:06 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 55 minutes 37 seconds Total wall time used in DALTON: 29 minutes 43 seconds Date and time (Linux) : Wed Oct 9 09:00:06 2019 Host name : nazare077.cluster