************************************************************************ *************** 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 09:05:36 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC 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 .FREEZE 2 0 *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-pVDZ 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 1.600 ******************************************************************* *********** 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-pVDZ" 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 0.80000000 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 0.8000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000 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: 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.019213 0.000000 1.000000 0.000000 IC 5.019213 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 100688.90 MHz ( 3.358620 cm-1) @ Nuclear repulsion energy : 30.625000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 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: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.787787 -1.430395 -0.399542 Huckel EHT eigenvalues for symmetry : 2 -0.703235 Huckel EHT eigenvalues for symmetry : 3 -0.703235 Huckel EHT eigenvalues for symmetry : 5 -15.729670 -0.788625 -0.141581 Huckel EHT eigenvalues for symmetry : 6 -0.314165 Huckel EHT eigenvalues for symmetry : 7 -0.314165 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:05:36 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 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.036963773 3.65D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.991380 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.598728762 6.83D-01 -5.62D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.966497 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.619791960 1.28D-01 -2.11D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.975051 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.621036647 2.04D-02 -1.24D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974860 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.621072763 1.84D-03 -3.61D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974955 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.621073121 2.33D-04 -3.58D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974954 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.621073127 2.31D-05 -5.51D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974956 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.621073127 1.01D-06 -5.10D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.974956 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.621073127 2.27D-07 -5.68D-14 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.621073126644 2.27D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.62799067 -1.64612170 -0.64195031 0.74043727 0.88682197 1.69534635 2.90360227 3.83727577 2 B3u -0.74676677 0.77796218 2.21174733 3 B2u -0.74676677 0.77796218 2.21174733 4 B1g 1.69534635 5 B1u -15.60486171 -0.68393165 0.62893448 1.44428684 2.03829300 2.50101372 4.48015009 4.82782466 6 B2g 0.32728538 1.13832610 3.32849376 7 B3g 0.32728538 1.13832610 3.32849376 8 Au 2.50101372 E(LUMO) : 0.32728538 au (symmetry 7) - E(HOMO) : -0.64195031 au (symmetry 1) ------------------------------------------ gap : 0.96923569 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.022 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.621073126644 @ Nuclear repulsion: 30.625000000000 @ Electronic energy: -139.246073126644 @ Final gradient norm: 0.000000227045 Date and time (Linux) : Wed Oct 9 09:05:36 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 0.7056 -0.0582 0.0122 -0.1767 -0.3246 -0.0000 -0.4790 2 N :s 0.0049 0.6218 0.2162 -0.6528 -1.4160 -0.0000 -0.9955 3 N :s -0.0000 -0.2198 0.2418 0.4247 1.9481 0.0000 1.2023 4 N :pz -0.0052 -0.4102 0.6740 0.5057 -0.5038 0.0000 0.2182 5 N :pz 0.0027 0.1687 -0.1219 -1.4307 0.3950 -0.0000 -0.9099 6 N :dxx -0.0016 -0.0093 0.0070 -0.0210 -0.1100 -0.3041 -0.4313 7 N :dyy -0.0016 -0.0093 0.0070 -0.0210 -0.1100 0.3041 -0.4313 8 N :dzz 0.0002 0.0266 -0.0240 -0.0246 -0.1849 0.0000 0.4005 Orbital 8 1 N :s 0.6664 2 N :s 3.4487 3 N :s -1.2981 4 N :pz 0.0257 5 N :pz 0.2083 6 N :dxx -0.3890 7 N :dyy -0.3890 8 N :dzz -0.9001 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6685 -0.8124 0.5774 2 N :px -0.1204 0.9894 -0.3849 3 N :dxz -0.0525 0.0904 0.6368 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6685 -0.8124 0.5774 2 N :py -0.1204 0.9894 -0.3849 3 N :dyz -0.0525 0.0904 0.6368 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6083 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7104 -0.0072 -0.0167 -0.5532 -0.3461 -0.0000 0.3405 2 N :s 0.0113 0.5738 0.3047 -1.9339 -1.6937 -0.0000 2.6230 3 N :s -0.0041 0.0586 8.3269 10.9264 9.9980 0.0000 6.2535 4 N :pz -0.0065 0.3734 0.1032 -0.7856 0.3294 -0.0000 -1.1488 5 N :pz 0.0027 -0.0128 -3.9799 -2.8709 -3.5260 -0.0000 -1.9652 6 N :dxx -0.0012 0.0042 -0.0201 -0.0569 -0.2368 -0.4390 -0.7459 7 N :dyy -0.0012 0.0042 -0.0201 -0.0569 -0.2368 0.4390 -0.7459 8 N :dzz 0.0003 -0.0045 0.0383 -0.1710 0.2795 0.0000 -0.1622 Orbital 8 1 N :s -1.1894 2 N :s -3.3396 3 N :s 5.0059 4 N :pz 2.6705 5 N :pz -1.9124 6 N :dxx -0.1626 7 N :dyy -0.1626 8 N :dzz -0.9042 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.5559 -1.0715 -1.2280 2 N :px 0.7532 1.8455 -0.0778 3 N :dxz 0.0042 -0.2145 1.4183 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.5559 -1.0715 -1.2280 2 N :py 0.7532 1.8455 -0.0778 3 N :dyz 0.0042 -0.2145 1.4183 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.8780 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:05:36 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6280 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6049 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -108.8693906004494778 Iter. 1: Coupled cluster CC2 energy : -108.8693783440041472 Iter. 2: Coupled cluster CC2 energy : -108.8706363229174201 Iter. 3: Coupled cluster CC2 energy : -108.8707199645574093 Iter. 4: Coupled cluster CC2 energy : -108.8707122736767587 Iter. 5: Coupled cluster CC2 energy : -108.8707121906792139 Iter. 6: Coupled cluster CC2 energy : -108.8707122398305245 Iter. 7: Coupled cluster CC2 energy : -108.8707122390819677 CC2 energy converged to within 0.10D-07 is -108.870712239082 Final 2-norm of the CC vector function: 1.29776459D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6210731266 Total MP2 energy: -108.8693906004 Total CC2 energy: -108.8707122391 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9353753780 25.4528587916 2 0.9825501534 26.7365497295 3 1.0993920235 29.9159787483 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.935336861070780 @@ 1 2 -107.888162085690880 @@ 1 3 -107.771320215600710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9111 % Double Excitation Contribution : 3.0889 % ||T1||/||T2|| : 5.6013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.329304 | | 5 5 | 1 1 | 15 | | 0.889709 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.038604 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.039072 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.066633 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.066635 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.041257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196887 Printed all double excitations greater than 0.035150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7132 % Double Excitation Contribution : 4.2868 % ||T1||/||T2|| : 4.7252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.897083 | | 5 5 | 1 1 | 15 | | -0.355704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.046080 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.062766 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.062765 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.083266 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.083265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1057 % Double Excitation Contribution : 3.8943 % ||T1||/||T2|| : 4.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.923766 | | 2 2 | 1 1 | 11 | | -0.224541 | | 3 3 | 1 1 | 13 | | -0.224599 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.075078 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.075081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039468 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8441403940 22.9702285882 2 0.9595168361 26.1097812835 3 1.0139909327 27.5920968554 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.026571845084092 @@ 1 2 -107.911195402964736 @@ 1 3 -107.856721306372322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4979 % Double Excitation Contribution (+/-): 0.1392 % / 0.3629 % ||T1||/||T2|| : 14.0775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.490501 | | 1 1 | 2 2 | 7 | | -0.257015 | | 5 5 | 1 1 | 15 | | 0.819952 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.020516 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.020517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7345 % Double Excitation Contribution (+/-): 0.4047 % / 0.8608 % ||T1||/||T2|| : 8.8331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.836635 | | 1 1 | 2 2 | 7 | | 0.322936 | | 5 5 | 1 1 | 15 | | -0.362219 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.028990 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.028991 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026158 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026159 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.037516 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.037516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5714 % Double Excitation Contribution (+/-): 0.5255 % / 0.9031 % ||T1||/||T2|| : 8.3066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.218043 | | 1 1 | 2 2 | 7 | | 0.683082 | | 2 2 | 1 1 | 11 | | 0.393325 | | 3 3 | 1 1 | 13 | | 0.393308 | | 5 5 | 1 1 | 15 | | 0.393134 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 271 | -0.024223 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 363 | -0.024224 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.027984 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.031823 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.027984 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.031821 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031772 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023905 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6170118455 16.7897463913 2 0.9691099821 26.3708240654 3 1.1170080814 30.3953360683 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.253700393533464 @@ 2 2 -107.901602256954519 @@ 2 3 -107.753704157691729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1409 % Double Excitation Contribution : 3.8591 % ||T1||/||T2|| : 4.9913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.971194 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.105888 | | 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.039998 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.082689 | | 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.042832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.039289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8569 % Double Excitation Contribution : 3.1431 % ||T1||/||T2|| : 5.5512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.979209 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.047071 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.038424 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.039847 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.069969 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.070928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8668 % Double Excitation Contribution : 2.1332 % ||T1||/||T2|| : 6.7733 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 | 5 | | 0.980736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.043000 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.040591 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.042656 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.056530 | | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.035380 | | 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | -0.033543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029211 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5087368368 13.8434335275 2 0.9415793213 25.6216766773 3 1.0862180698 29.5574972319 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.361975402296409 @@ 2 2 -107.929132917736638 @@ 2 3 -107.784494169327658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1631 % Double Excitation Contribution (+/-): 0.2162 % / 0.6207 % ||T1||/||T2|| : 10.8856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.983244 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.026491 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.026592 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037483 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0831 % Double Excitation Contribution (+/-): 0.2688 % / 0.6481 % ||T1||/||T2|| : 10.3954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.982675 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.026346 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.023152 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.033730 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.033993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4553 % Double Excitation Contribution (+/-): 0.1268 % / 0.4179 % ||T1||/||T2|| : 13.5125 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 | 5 | | 0.974193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | -0.015098 | | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.021025 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.019475 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.019587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014761 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6170118455 16.7897463913 2 0.9691099821 26.3708240654 3 1.1170080814 30.3953360683 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.253700393533464 @@ 3 2 -107.901602256954519 @@ 3 3 -107.753704157691729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1409 % Double Excitation Contribution : 3.8591 % ||T1||/||T2|| : 4.9913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.971194 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.082689 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.105888 | | 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.039998 | | 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.042832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.039289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8569 % Double Excitation Contribution : 3.1431 % ||T1||/||T2|| : 5.5512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.979209 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.047071 | | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.038424 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.039847 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.070928 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.069969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8668 % Double Excitation Contribution : 2.1332 % ||T1||/||T2|| : 6.7733 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 | 6 | | 0.980736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.042656 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.043000 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.056530 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.040591 | | 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | -0.033543 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.035380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197855 Printed all double excitations greater than 0.029211 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5087368368 13.8434335275 2 0.9415793213 25.6216766773 3 1.0862180698 29.5574972319 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.361975402296409 @@ 3 2 -107.929132917736638 @@ 3 3 -107.784494169327658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1631 % Double Excitation Contribution (+/-): 0.2162 % / 0.6207 % ||T1||/||T2|| : 10.8856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.983244 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037483 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.026491 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020889 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.026592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0831 % Double Excitation Contribution (+/-): 0.2688 % / 0.6481 % ||T1||/||T2|| : 10.3954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.982675 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.026346 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.023152 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.033993 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.033730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4553 % Double Excitation Contribution (+/-): 0.1268 % / 0.4179 % ||T1||/||T2|| : 13.5125 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 | 6 | | 0.974193 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.021025 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.019587 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.019475 | | 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | 0.015098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199455 Printed all double excitations greater than 0.014761 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.365 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1002042516 29.9380805991 2 1.1034183723 30.0255412740 3 1.7896987520 48.7001803605 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.770507987504971 @@ 4 2 -107.767293866745703 @@ 4 3 -107.081013487090317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0137 % Double Excitation Contribution : 1.9863 % ||T1||/||T2|| : 7.0246 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 | 5 | | 0.700036 | | 3 2 | 1 1 | 3 | | 0.700036 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.032325 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.032325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198004 Printed all double excitations greater than 0.028187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1507 % Double Excitation Contribution : 1.8493 % ||T1||/||T2|| : 7.2853 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 | 5 | | 0.700536 | | 3 2 | 1 1 | 3 | | -0.700536 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.028814 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.028814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198142 Printed all double excitations greater than 0.027198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3787 % Double Excitation Contribution : 11.6213 % ||T1||/||T2|| : 2.7577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.938544 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.298878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.188020 Printed all double excitations greater than 0.068180 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0758075634 29.2742129447 2 1.1043907977 30.0520023130 3 1.7825311775 48.5051407376 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.794904675642940 @@ 4 2 -107.766321441424864 @@ 4 3 -107.088181061566914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4869 % Double Excitation Contribution (+/-): 0.1078 % / 0.4053 % ||T1||/||T2|| : 13.9248 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 | 5 | | 0.705245 | | 3 2 | 1 1 | 3 | | 0.705245 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004155 | | 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.002875 | | 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004152 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004155 | | 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.002875 | | 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003575 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003195 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003575 | | 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004152 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.003195 | | 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.004662 | | 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.006735 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005042 | | 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.008787 | | 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.004041 | | 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003348 | | 1 2 3 1 | 1 2 1 2 | 6 4 | (-) 45 | -0.003063 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.005451 | | 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009100 | | 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.003820 | | 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009476 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005042 | | 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.008787 | | 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003348 | | 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.004662 | | 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.004041 | | 3 1 1 2 | 2 3 2 1 | 4 7 | (-) 82 | 0.003063 | | 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.006735 | | 4 1 2 2 | 1 4 1 1 | 5 8 | (+) 96 | -0.004108 | | 4 1 2 2 | 1 4 1 1 | 5 8 | (-) 96 | -0.003160 | | 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004166 | | 1 1 3 2 | 2 2 1 1 | 7 6 | (-) 72 | -0.003160 | | 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.006081 | | 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004166 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008317 | | 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.006081 | | 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005950 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.006414 | | 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.010587 | | 7 1 5 2 | 2 3 1 1 | 12 7 | (+) 90 | -0.003453 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.005451 | | 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.009100 | | 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.009476 | | 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.003820 | | 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005950 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.006414 | | 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.010587 | | 1 6 3 5 | 1 2 1 1 | 6 12 | (+) 149 | -0.003453 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.003922 | | 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.004922 | | 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | 0.003076 | | 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.011204 | | 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003557 | | 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003696 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.006227 | | 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.006700 | | 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003040 | | 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.009766 | | 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005755 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.002922 | | 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.007157 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.004970 | | 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.008255 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.002866 | | 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.003063 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.003504 | | 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.003960 | | 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005755 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.002866 | | 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.003063 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.003922 | | 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.004922 | | 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.003076 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.006227 | | 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.006700 | | 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.011204 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.002922 | | 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.007157 | | 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003040 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.004970 | | 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.008255 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.003504 | | 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.003960 | | 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003557 | | 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.009766 | | 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003696 | | 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.003637 | | 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.003646 | | 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008717 | | 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.003637 | | 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003533 | | 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.003112 | | 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.002992 | | 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.003646 | | 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008717 | | 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.003112 | | 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.002992 | | 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003533 | | 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003930 | | 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003930 | | 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.003135 | | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.011406 | | 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006233 | | 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.004173 | | 7 5 2 1 | 3 3 1 2 | 5 9 | (+) 611 | 0.003680 | | 7 5 2 1 | 3 3 1 2 | 5 9 | (-) 611 | -0.003888 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.014271 | | 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.007544 | | 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.003924 | | 6 5 3 1 | 1 3 1 2 | 6 9 | (+) 612 | -0.002951 | | 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004840 | | 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.003221 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009096 | | 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.004059 | | 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | -0.004020 | | 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.003258 | | 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | -0.002895 | | 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.003924 | | 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.004059 | | 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.003221 | | 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.003135 | | 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.004173 | | 8 7 1 3 | 1 2 2 1 | 2 17 | (+) 680 | 0.003680 | | 8 7 1 3 | 1 2 2 1 | 2 17 | (-) 680 | -0.003888 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.011406 | | 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006233 | | 7 7 2 3 | 1 2 1 1 | 3 17 | (+) 681 | -0.002951 | | 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.004840 | | 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | -0.004020 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.009096 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.014271 | | 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.007544 | | 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | 0.003258 | | 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | -0.002895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.002865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4207 % Double Excitation Contribution (+/-): 0.1105 % / 0.4689 % ||T1||/||T2|| : 13.0999 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 | 5 | | -0.705054 | | 3 2 | 1 1 | 3 | | 0.705054 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.016282 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.016282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1064 % Double Excitation Contribution (+/-): 0.2446 % / 0.6491 % ||T1||/||T2|| : 10.5311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.991632 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | 0.023537 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | 0.023537 | | 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | 0.032683 | | 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | 0.032683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.018906 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6436234967 17.5138862545 2 0.8168945021 22.2288301554 3 0.8801509097 23.9501245672 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.227088742409848 @@ 5 2 -108.053817736989558 @@ 5 3 -107.990561329359579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2329 % Double Excitation Contribution : 1.7671 % ||T1||/||T2|| : 7.4558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.694196 | | 7 3 | 1 1 | 16 | | -0.694196 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.026800 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.026800 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.036575 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.036575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7312 % Double Excitation Contribution : 2.2688 % ||T1||/||T2|| : 6.5633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.213495 | | 5 1 | 1 2 | 7 | | -0.296104 | | 6 2 | 1 1 | 13 | | 0.644001 | | 7 3 | 1 1 | 16 | | 0.644001 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.030133 | | 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.030133 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.038685 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.038685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197718 Printed all double excitations greater than 0.030125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4767 % Double Excitation Contribution : 3.5233 % ||T1||/||T2|| : 5.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.914855 | | 6 2 | 1 1 | 13 | | 0.201554 | | 7 3 | 1 1 | 16 | | 0.201554 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.046204 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.041975 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.054269 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.074050 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.074050 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.039284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196445 Printed all double excitations greater than 0.037541 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5485825811 14.9276913863 2 0.5916925852 16.1007742687 3 0.8154108241 22.1884572239 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.322129657939968 @@ 5 2 -108.279019653931940 @@ 5 3 -108.055301414968881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6151 % Double Excitation Contribution (+/-): 0.1191 % / 0.2658 % ||T1||/||T2|| : 16.0885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.689256 | | 7 3 | 1 1 | 16 | | 0.689256 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.002915 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003507 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.002915 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.002896 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.002896 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003507 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004434 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.003302 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003632 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003474 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004094 | | 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.002593 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003517 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004001 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004253 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006459 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004365 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006887 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.002783 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002516 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.002597 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011770 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.002820 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009788 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003648 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.002714 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003444 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006215 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003869 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004434 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004094 | | 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.002593 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004365 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006887 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002516 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.002597 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.004158 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009788 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008506 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.003302 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011770 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.002820 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003632 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003474 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003517 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004001 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004253 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006459 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008769 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.002714 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004243 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003444 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002783 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003648 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002851 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004503 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003630 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004503 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006215 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003869 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003630 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004436 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003925 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003169 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003909 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002641 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005620 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005620 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009110 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002615 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009110 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004964 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003101 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.002559 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003247 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003010 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004050 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003243 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003560 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002610 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.002969 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003447 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004922 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007849 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003765 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005623 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.005272 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003036 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007849 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002610 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003389 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007556 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003813 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004436 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003925 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003169 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003909 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009110 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002641 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005620 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009110 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002615 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004964 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003101 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002559 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003247 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003010 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005620 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004050 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003560 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007849 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002610 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005623 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.005272 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003036 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.002969 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003765 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003447 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004922 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007849 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003243 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002610 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007556 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003389 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003813 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004094 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004094 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.004158 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004243 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008506 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002851 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199615 Printed all double excitations greater than 0.002481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5944 % Double Excitation Contribution (+/-): 0.1042 % / 0.3014 % ||T1||/||T2|| : 15.6698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.693886 | | 7 3 | 1 1 | 16 | | 0.693886 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.002847 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003610 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.002847 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003610 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004515 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010189 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.005341 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003842 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004348 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003732 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004070 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004545 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006345 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004856 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.007213 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003151 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002556 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.002725 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012050 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.002777 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005537 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003726 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010292 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004840 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005648 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004303 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004515 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004348 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004856 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007213 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002556 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.002725 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009004 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005537 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004428 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010189 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012050 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.002777 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003277 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005341 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003842 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003732 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004070 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004545 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006345 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003350 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010292 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003814 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004840 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003151 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003726 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003277 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004427 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003351 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004427 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005648 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004303 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003351 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004527 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004001 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003282 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.003951 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002798 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005525 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009181 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002687 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005609 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005144 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003228 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.002685 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003385 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.003065 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004103 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003207 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003565 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.002578 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003245 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004420 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003605 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005202 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003539 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.007546 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.003588 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003548 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005498 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.006250 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003634 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002735 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002662 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003391 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003694 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003743 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004527 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004001 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003282 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003951 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005609 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002798 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005525 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009181 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002687 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005144 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003228 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002685 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003385 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003065 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.003588 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004103 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | -0.002737 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.002578 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003565 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004420 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007546 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002662 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003694 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005498 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.006250 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003634 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.002735 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003245 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003548 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003605 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005202 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003207 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003539 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003391 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003743 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004391 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004960 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002846 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.002940 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003508 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004414 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004391 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004960 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002846 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.002940 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009004 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003814 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004428 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003508 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004414 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.002548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2419 % Double Excitation Contribution (+/-): 0.2255 % / 0.5326 % ||T1||/||T2|| : 11.4417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.292843 | | 5 1 | 1 2 | 7 | | 0.926080 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.028650 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.028650 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | 0.017831 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | 0.017831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017413 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5220415242 14.2054724896 2 1.0138588609 27.5885029990 3 1.0393489412 28.2821233668 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.348670714843635 @@ 6 2 -107.856853378167088 @@ 6 3 -107.831363297898307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7205 % Double Excitation Contribution : 3.2795 % ||T1||/||T2|| : 5.4307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.972947 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.040454 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.094806 | | 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.037413 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.073290 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.040539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6689 % Double Excitation Contribution : 3.3311 % ||T1||/||T2|| : 5.3870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.978609 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.037150 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.074841 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.074363 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.041289 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.052374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.036503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0418 % Double Excitation Contribution : 2.9582 % ||T1||/||T2|| : 5.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.982237 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | -0.037056 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.054420 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053628 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.048951 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.064634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034399 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4591269292 12.4934792724 2 0.9921750490 26.9984564612 3 1.0268749466 27.9426887071 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.411585309853464 @@ 6 2 -107.878537190108034 @@ 6 3 -107.843837292497767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2115 % Double Excitation Contribution (+/-): 0.2230 % / 0.5655 % ||T1||/||T2|| : 11.2168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.982977 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.024288 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.035180 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.019518 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.024225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1148 % Double Excitation Contribution (+/-): 0.2560 % / 0.6292 % ||T1||/||T2|| : 10.5818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.908985 | | 5 2 | 1 1 | 7 | | -0.364318 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.022602 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.032422 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.026948 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.032229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0659 % Double Excitation Contribution (+/-): 0.2438 % / 0.6903 % ||T1||/||T2|| : 10.2980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.366784 | | 5 2 | 1 1 | 7 | | 0.920453 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.025229 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.027882 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.022683 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.020843 | | 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.021977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019330 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5220415242 14.2054724896 2 1.0138588609 27.5885029990 3 1.0393489412 28.2821233668 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.348670714843635 @@ 7 2 -107.856853378167088 @@ 7 3 -107.831363297898307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7205 % Double Excitation Contribution : 3.2795 % ||T1||/||T2|| : 5.4307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.972947 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.040454 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.073290 | | 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.037413 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.094806 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.040539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6689 % Double Excitation Contribution : 3.3311 % ||T1||/||T2|| : 5.3870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.978609 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.074363 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.074841 | | 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.037150 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.041289 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.052374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.036503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0418 % Double Excitation Contribution : 2.9582 % ||T1||/||T2|| : 5.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.982237 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | -0.037056 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.054420 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.048951 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053628 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.064634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034399 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4591269292 12.4934792724 2 0.9921750490 26.9984564612 3 1.0268749466 27.9426887071 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.411585309853464 @@ 7 2 -107.878537190108034 @@ 7 3 -107.843837292497767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2115 % Double Excitation Contribution (+/-): 0.2230 % / 0.5655 % ||T1||/||T2|| : 11.2168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.982977 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.024225 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.035180 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.024288 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.019518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1148 % Double Excitation Contribution (+/-): 0.2560 % / 0.6292 % ||T1||/||T2|| : 10.5818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.908985 | | 5 3 | 1 1 | 8 | | -0.364318 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.026948 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.032229 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.022602 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.032422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0659 % Double Excitation Contribution (+/-): 0.2438 % / 0.6903 % ||T1||/||T2|| : 10.2980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.366784 | | 5 3 | 1 1 | 8 | | 0.920453 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.025229 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.021977 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.022683 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.027882 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.020843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019330 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 3 1.41014780D+00 2.95122994D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.63025817 2 0.64362382 3 1.41014780 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.951230D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. 3 1.41012706D+00 9.73815207D-06 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.63025817 2 0.64362368 3 1.41012706 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 9.738152D-06 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6302581680 17.1501971613 2 0.6436236465 17.5138903312 3 1.4101262477 38.3714871094 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.240454071069564 @@ 8 2 -108.227088592595280 @@ 8 3 -107.460585991430179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5800 % Double Excitation Contribution : 1.4200 % ||T1||/||T2|| : 8.3322 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 | 6 | | -0.693562 | | 7 2 | 1 1 | 3 | | 0.693564 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.004882 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.004882 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.005601 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.007190 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.005601 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.007189 | | 6 3 2 2 | 2 1 1 1 | 14 3 | 60 | -0.004939 | | 7 3 3 2 | 1 1 1 1 | 16 3 | 62 | 0.004939 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.009979 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005946 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.006325 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012496 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.017118 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.008892 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.009008 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008428 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.007766 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.009639 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.009639 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.009008 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008427 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.009979 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005946 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.017118 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.006325 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012496 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.008892 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.007766 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.006641 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.008836 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.006641 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.008836 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009216 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008173 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.006803 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008160 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.019074 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011918 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019074 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.010739 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006704 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006302 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011919 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.004991 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.005263 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.008683 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005278 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007097 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.007097 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.005263 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.008683 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.016052 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.016052 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005278 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007743 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009216 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008173 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.006803 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008160 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011919 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011919 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019074 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.019074 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.010740 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006704 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006303 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.004991 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.005264 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.008683 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005278 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.008683 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.007097 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007097 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.005264 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.016052 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005278 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.016052 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007743 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.015027 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.011218 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.015761 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005946 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.005506 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.007809 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.008892 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.008414 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012900 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.011634 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.008673 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009979 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.020268 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.011156 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.016091 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.014519 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006535 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009979 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.015027 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005946 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.005506 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.008892 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.016092 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006534 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.020268 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.011156 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.011218 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.007809 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.008414 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012899 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.008673 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.015761 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.014519 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.011634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.004766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2329 % Double Excitation Contribution : 1.7671 % ||T1||/||T2|| : 7.4558 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 | 6 | | 0.694198 | | 7 2 | 1 1 | 3 | | 0.694195 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036574 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2414 % Double Excitation Contribution : 3.7586 % ||T1||/||T2|| : 5.0602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.711881 | | 7 2 | 2 1 | 4 | | -0.658887 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.039921 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.045909 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.041949 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.043188 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.042965 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.040333 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.044249 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.046366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196205 Printed all double excitations greater than 0.038774 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5916936494 16.1008032289 2 0.6281583951 17.0930594335 3 1.3866646888 37.7330656171 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.279018589664190 @@ 8 2 -108.242553843992937 @@ 8 3 -107.484047550291550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5944 % Double Excitation Contribution (+/-): 0.1042 % / 0.3014 % ||T1||/||T2|| : 15.6702 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 | 6 | | 0.693892 | | 7 2 | 1 1 | 3 | | 0.693881 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.002847 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003609 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.002847 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003610 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004349 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003114 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005817 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003400 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007147 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.002883 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003911 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004258 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004655 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003815 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004655 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.002883 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003912 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004349 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009004 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003400 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004427 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007147 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003114 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005817 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003350 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004257 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003351 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004426 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003351 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004426 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004527 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004001 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003281 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.003951 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009181 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002797 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005609 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.002687 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005142 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.003228 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.002684 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003386 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003065 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005524 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004103 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003207 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003565 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002662 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003694 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003588 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.002578 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003245 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004420 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003605 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005202 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003508 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003548 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005499 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.006251 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003634 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002735 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007546 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003391 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003743 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003539 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004527 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004001 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003281 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.003951 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002797 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005524 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005609 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.002687 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009181 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005142 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.003227 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.002684 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003386 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003065 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004103 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | 0.002738 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.002578 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003565 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004421 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003539 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003588 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005499 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.006251 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003634 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002735 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003245 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003548 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003605 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005202 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007546 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003207 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002662 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003694 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003509 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003391 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003743 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004857 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007213 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.005342 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.007725 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004515 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002845 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002939 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | -0.002556 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.002725 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003841 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004414 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003732 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004070 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004545 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006345 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005647 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004303 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004391 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004960 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.009955 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004188 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007630 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005716 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003222 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004515 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004391 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004960 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004857 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007213 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002845 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002939 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | -0.002557 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.002725 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004414 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009004 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007630 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004427 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003223 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.009955 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004188 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.005342 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003841 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003732 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004070 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004545 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006345 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004303 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003349 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.007725 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003815 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005716 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.002547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4484 % Double Excitation Contribution (+/-): 0.1298 % / 0.4218 % ||T1||/||T2|| : 13.4269 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 | 6 | | 0.696480 | | 7 2 | 1 1 | 3 | | -0.696479 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.018011 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.018011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9607 % Double Excitation Contribution (+/-): 0.1869 % / 0.8524 % ||T1||/||T2|| : 9.7580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.692279 | | 7 2 | 2 1 | 4 | | 0.692251 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.021262 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.021259 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.021370 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.021377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020389 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -108.8707122390819677 Iter. 1: Coupled cluster CCSD energy : -108.8780704471755882 Iter. 2: Coupled cluster CCSD energy : -108.8828056116704914 Iter. 3: Coupled cluster CCSD energy : -108.8827470084145119 Iter. 4: Coupled cluster CCSD energy : -108.8828340564467823 Iter. 5: Coupled cluster CCSD energy : -108.8828414385232719 Iter. 6: Coupled cluster CCSD energy : -108.8828418405142884 Iter. 7: Coupled cluster CCSD energy : -108.8828421567517495 Iter. 8: Coupled cluster CCSD energy : -108.8828421461317504 Iter. 9: Coupled cluster CCSD energy : -108.8828421414215200 CCSD energy converged to within 0.10D-07 is -108.882842141422 Final 2-norm of the CC vector function: 1.76004730D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6210731266 Total RSTAR energy: -108.8707122391 Total CCSD energy: -108.8828421414 +--------------------------------------------+ ! 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: 1001 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 0.9276864686 25.2436329246 2 0.9809909022 26.6941203449 3 1.0786364717 29.3511914556 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.955155672779028 @@ 1 2 -107.901851239269178 @@ 1 3 -107.804205669673323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6469 % Double Excitation Contribution : 5.3531 % ||T1||/||T2|| : 4.2049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.375330 | | 5 5 | 1 1 | 15 | | 0.854383 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.046869 | | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.052404 | | 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.048030 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.070857 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.070857 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047784 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.046483 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.046483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.194573 Printed all double excitations greater than 0.046273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9101 % Double Excitation Contribution : 6.0899 % ||T1||/||T2|| : 3.9269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.872806 | | 5 5 | 1 1 | 15 | | -0.393402 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.060665 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.065621 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.065621 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.091343 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.091343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193814 Printed all double excitations greater than 0.049355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.8747 % Double Excitation Contribution : 50.1253 % ||T1||/||T2|| : 0.9975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.641355 | | 2 2 | 1 1 | 11 | | -0.184587 | | 3 3 | 1 1 | 13 | | -0.184647 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.254495 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.254496 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.375365 | | 6 6 1 1 | 2 1 2 2 | 5 4 | 710 | -0.149654 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.375368 | | 7 7 1 1 | 2 1 2 2 | 5 4 | 830 | -0.149655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.141244 Printed all double excitations greater than 0.141598 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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 0.8407035078 22.8767061561 2 0.9573828523 26.0517126296 3 1.0145830340 27.6082087516 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.042138633671300 @@ 1 2 -107.925459289135347 @@ 1 3 -107.868259107402451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1992 % Double Excitation Contribution (+/-): 0.1283 % / 0.6726 % ||T1||/||T2|| : 11.1296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.500273 | | 1 1 | 2 2 | 7 | | -0.261014 | | 5 5 | 1 1 | 15 | | 0.811391 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.023610 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.023610 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.023316 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.023316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5604 % Double Excitation Contribution (+/-): 0.3122 % / 1.1274 % ||T1||/||T2|| : 8.2744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.810817 | | 1 1 | 2 2 | 7 | | 0.390730 | | 5 5 | 1 1 | 15 | | -0.339853 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.024177 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.024177 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.025412 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.025412 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.040569 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.040569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4420 % Double Excitation Contribution (+/-): 0.4269 % / 1.1310 % ||T1||/||T2|| : 7.9489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.270353 | | 1 1 | 2 2 | 7 | | 0.589070 | | 2 2 | 1 1 | 11 | | 0.444322 | | 3 3 | 1 1 | 13 | | 0.444319 | | 5 5 | 1 1 | 15 | | 0.402960 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.031818 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.031818 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031976 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024964 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.6071332368 16.5209357729 2 0.9619290164 26.1754200489 3 1.1077929415 30.1445793563 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.275708904632310 @@ 2 2 -107.920913124988417 @@ 2 3 -107.775049199921071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1011 % Double Excitation Contribution : 6.8989 % ||T1||/||T2|| : 3.6736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.955422 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.163067 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.102168 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.060901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192978 Printed all double excitations greater than 0.052531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0033 % Double Excitation Contribution : 4.9967 % ||T1||/||T2|| : 4.3604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.970074 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.063372 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.047307 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.049301 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.049689 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.076846 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.081703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194939 Printed all double excitations greater than 0.044707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2493 % Double Excitation Contribution : 3.7507 % ||T1||/||T2|| : 5.0657 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 | 5 | | 0.974308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.044771 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.053100 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.054335 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.062457 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.049697 | | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.039678 | | 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.042241 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.051301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196213 Printed all double excitations greater than 0.038734 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.5051077841 13.7446819793 2 0.9348659975 25.4389978431 3 1.0779823208 29.3333911033 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.377734357367032 @@ 2 2 -107.947976143911035 @@ 2 3 -107.804859820606026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8282 % Double Excitation Contribution (+/-): 0.1895 % / 0.9824 % ||T1||/||T2|| : 9.1835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.981198 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.029326 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.027661 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.051723 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024740 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6717 % Double Excitation Contribution (+/-): 0.2323 % / 1.0960 % ||T1||/||T2|| : 8.6190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.980940 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.024898 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (-) 323 | -0.023144 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.039612 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1312 % Double Excitation Contribution (+/-): 0.1421 % / 0.7267 % ||T1||/||T2|| : 10.6821 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 | 5 | | 0.972370 | | 1 2 | 2 1 | 6 | | 0.201846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.023090 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.027408 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.020644 | | 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.025258 | | 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.024977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018641 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.6071332368 16.5209357729 2 0.9619290164 26.1754200489 3 1.1077929415 30.1445793563 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.275708904632310 @@ 3 2 -107.920913124988417 @@ 3 3 -107.775049199921071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1011 % Double Excitation Contribution : 6.8989 % ||T1||/||T2|| : 3.6736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.955422 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.102168 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.163067 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.060901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192978 Printed all double excitations greater than 0.052531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0033 % Double Excitation Contribution : 4.9967 % ||T1||/||T2|| : 4.3604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.970074 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.063372 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.047307 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.049301 | | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.049689 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.081703 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.076846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.194939 Printed all double excitations greater than 0.044707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2493 % Double Excitation Contribution : 3.7507 % ||T1||/||T2|| : 5.0657 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 | 6 | | 0.974308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.054335 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.044771 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.062457 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.053100 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.049697 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.051301 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.039678 | | 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.042241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196213 Printed all double excitations greater than 0.038734 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.5051077841 13.7446819793 2 0.9348659975 25.4389978431 3 1.0779823208 29.3333911033 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.377734357367046 @@ 3 2 -107.947976143911035 @@ 3 3 -107.804859820606026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8282 % Double Excitation Contribution (+/-): 0.1895 % / 0.9824 % ||T1||/||T2|| : 9.1835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.981198 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051723 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.029326 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024740 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.027661 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6717 % Double Excitation Contribution (+/-): 0.2323 % / 1.0960 % ||T1||/||T2|| : 8.6190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.980940 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.024898 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (-) 297 | -0.023144 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.039572 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1312 % Double Excitation Contribution (+/-): 0.1421 % / 0.7267 % ||T1||/||T2|| : 10.6821 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 | 6 | | 0.972370 | | 1 3 | 2 1 | 7 | | 0.201846 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.023090 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.020644 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.027408 | | 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.025258 | | 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.024977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018641 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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 1.0527775961 28.6475356559 2 1.0862015494 29.5570476900 3 1.0893124325 29.6416991247 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.830064545291776 @@ 4 2 -107.796640592028950 @@ 4 3 -107.793529708947901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4810 % Double Excitation Contribution : 99.5190 % ||T1||/||T2|| : 0.0695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.057657 | | 8 5 | 1 1 | 7 | | 0.034988 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.562075 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.791369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.013871 Printed all double excitations greater than 0.199518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9399 % Double Excitation Contribution : 4.0601 % ||T1||/||T2|| : 4.8611 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 | 5 | | 0.692555 | | 3 2 | 1 1 | 3 | | 0.692555 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.045819 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.045819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195898 Printed all double excitations greater than 0.040299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1368 % Double Excitation Contribution : 3.8632 % ||T1||/||T2|| : 4.9885 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 | 5 | | 0.693293 | | 3 2 | 1 1 | 3 | | -0.693293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008747 | | 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | -0.009785 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008747 | | 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | -0.011212 | | 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009785 | | 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.011212 | | 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | 0.019529 | | 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | -0.019529 | | 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | 0.012358 | | 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | 0.008474 | | 1 2 3 1 | 5 1 1 2 | 10 3 | 36 | -0.008474 | | 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | -0.025146 | | 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | 0.012001 | | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | -0.036845 | | 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | 0.011172 | | 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.019529 | | 3 1 1 2 | 1 1 2 1 | 3 5 | 55 | 0.008474 | | 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.012358 | | 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.019529 | | 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008474 | | 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | 0.013637 | | 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.013637 | | 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.013637 | | 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | 0.013637 | | 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.035983 | | 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.025146 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.036845 | | 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.012001 | | 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.011172 | | 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | 0.035983 | | 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | 0.012412 | | 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.030026 | | 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | 0.009497 | | 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | 0.010439 | | 3 1 2 1 | 2 2 1 1 | 4 2 | 180 | 0.012412 | | 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.016803 | | 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.030026 | | 2 1 3 1 | 2 2 1 1 | 6 2 | 182 | -0.012412 | | 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | 0.019586 | | 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | -0.023889 | | 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | 0.008673 | | 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012412 | | 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.016803 | | 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.030026 | | 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.019586 | | 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.023889 | | 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.008673 | | 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009497 | | 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.030026 | | 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010439 | | 2 5 3 5 | 1 5 1 1 | 5 19 | 300 | 0.010439 | | 8 5 5 5 | 1 5 1 1 | 7 19 | 302 | -0.010439 | | 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | -0.016413 | | 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | 0.014554 | | 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.012991 | | 3 6 5 1 | 1 2 1 1 | 14 2 | 338 | -0.007986 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.036804 | | 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.012495 | | 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.016413 | | 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.014554 | | 3 5 5 2 | 1 1 1 1 | 14 7 | 413 | 0.009198 | | 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.011934 | | 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.009198 | | 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | -0.012991 | | 7 2 1 5 | 2 1 1 1 | 2 14 | 506 | 0.007986 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | -0.036804 | | 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | 0.012495 | | 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | -0.011934 | | 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | 0.009198 | | 5 2 3 5 | 6 1 1 1 | 13 14 | 517 | -0.009198 | | 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | -0.013488 | | 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.013488 | | 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | -0.012224 | | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.033969 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | -0.019914 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.015692 | | 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | 0.017508 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.038254 | | 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | -0.019914 | | 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | -0.018477 | | 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | 0.020357 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.015692 | | 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | -0.010284 | | 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | 0.010684 | | 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | 0.016072 | | 4 5 5 1 | 1 2 1 2 | 9 8 | 606 | -0.008269 | | 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | 0.007939 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.015692 | | 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.018477 | | 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.016072 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.015692 | | 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.010684 | | 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.020357 | | 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.012224 | | 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.017508 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.033969 | | 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019914 | | 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.010284 | | 6 7 3 3 | 1 1 1 1 | 6 16 | 675 | 0.008269 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038254 | | 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.019914 | | 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.007939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.196099 Printed all double excitations greater than 0.007862 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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 1.0238808688 27.8612157051 2 1.0638259651 28.9481770688 3 1.0897366750 29.6532433498 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.858961272660679 @@ 4 2 -107.819016176325192 @@ 4 3 -107.793105466469157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0299 % Double Excitation Contribution (+/-): 0.6136 % / 99.3565 % ||T1||/||T2|| : 0.0173 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 | 5 | | 0.012225 | | 3 2 | 1 1 | 3 | | -0.012225 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.555729 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.793287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.003459 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0106 % Double Excitation Contribution (+/-): 0.1276 % / 0.8618 % ||T1||/||T2|| : 10.0037 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 | 5 | | 0.703546 | | 3 2 | 1 1 | 3 | | 0.703546 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.020844 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.020844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8417 % Double Excitation Contribution (+/-): 0.1425 % / 1.0157 % ||T1||/||T2|| : 9.2377 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 | 5 | | -0.702979 | | 3 2 | 1 1 | 3 | | 0.702979 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.024200 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.024200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021525 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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 0.6368374174 17.3292276435 2 0.8143871774 22.1606023806 3 0.8785044828 23.9053230105 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.246004724046230 @@ 5 2 -108.068454963996032 @@ 5 3 -108.004337658662749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8836 % Double Excitation Contribution : 3.1164 % ||T1||/||T2|| : 5.5757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.689178 | | 7 3 | 1 1 | 16 | | -0.689178 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067873 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.035462 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067873 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.035462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5635 % Double Excitation Contribution : 3.4365 % ||T1||/||T2|| : 5.3009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.224299 | | 5 1 | 1 2 | 7 | | -0.301644 | | 6 2 | 1 1 | 13 | | 0.636380 | | 7 3 | 1 1 | 16 | | 0.636380 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.064703 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.064703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1769 % Double Excitation Contribution : 4.8231 % ||T1||/||T2|| : 4.4422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.217268 | | 5 1 | 1 2 | 7 | | 0.897823 | | 6 2 | 1 1 | 13 | | 0.206952 | | 7 3 | 1 1 | 16 | | 0.206952 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.061091 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.057120 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.067036 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.076925 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.076925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195117 Printed all double excitations greater than 0.043923 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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 0.5423477225 14.7580322523 2 0.5879711106 15.9995077956 3 0.8120119775 22.0959699042 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.340494418923399 @@ 5 2 -108.294871030796998 @@ 5 3 -108.070830163873367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5020 % Double Excitation Contribution (+/-): 0.1234 % / 0.3746 % ||T1||/||T2|| : 14.1356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.688605 | | 7 3 | 1 1 | 16 | | 0.688605 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003289 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003641 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003289 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003859 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003859 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003641 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004191 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004318 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004365 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004204 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003376 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004163 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005094 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008059 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004269 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007561 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002911 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003042 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011839 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009139 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003433 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002961 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007158 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004928 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004191 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004204 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004269 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007561 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002911 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003042 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.003987 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009139 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009239 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011839 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004318 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004365 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003376 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004163 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005094 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008059 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008637 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004370 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002961 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003433 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003068 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005019 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004410 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005019 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007158 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004928 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004410 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004690 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004444 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003661 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004483 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002917 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003260 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007719 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002911 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007719 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010909 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003000 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010909 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005953 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004386 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003260 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003155 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004069 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.002951 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004324 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002910 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004030 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003207 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003666 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002927 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003149 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003409 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006675 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009927 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003021 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004164 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004718 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009240 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003587 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004744 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009927 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003021 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002927 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003287 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007659 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005262 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004690 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004444 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003661 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004483 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010909 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002917 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003260 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003260 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007719 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002911 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010909 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003000 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005953 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004386 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003155 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004069 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007719 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004324 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002951 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002910 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004030 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003666 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009927 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002927 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003021 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004718 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009240 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003587 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004744 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003149 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004164 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003409 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006675 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009927 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003021 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003207 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002927 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007659 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003287 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005262 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004204 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004204 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.003987 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004370 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009239 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003068 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.002823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4748 % Double Excitation Contribution (+/-): 0.0958 % / 0.4294 % ||T1||/||T2|| : 13.7623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.693243 | | 7 3 | 1 1 | 16 | | 0.693243 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003398 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003669 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003398 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003372 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003372 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003669 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004397 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011888 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006307 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004840 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004338 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003691 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003854 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004964 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007942 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004469 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008488 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003228 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011961 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.004513 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003363 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011339 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005371 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006441 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005307 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004397 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004338 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004469 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008488 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003228 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007119 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.004513 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003446 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011888 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011961 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003762 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006307 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004840 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003691 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003854 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004964 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007942 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003702 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011339 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003322 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005371 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003363 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003762 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004788 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004151 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004788 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006441 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005307 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004151 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004832 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004532 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003746 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004443 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003018 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003263 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007767 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.002948 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011139 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003067 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005997 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005969 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004626 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.002993 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003465 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004195 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003023 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004483 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002967 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003950 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003002 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003566 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.002929 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003312 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005347 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003495 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006833 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003528 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009698 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.002919 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004433 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003832 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004974 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010078 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003862 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004995 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003161 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003139 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003998 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005171 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004832 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004532 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003746 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004443 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005997 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003018 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003263 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007767 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002948 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011139 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003067 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005969 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004626 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002993 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003465 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004195 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004483 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003023 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004433 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002967 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003950 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.002929 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003566 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005347 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009698 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003161 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.002919 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003998 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004974 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010078 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003862 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004995 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003312 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003832 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003495 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006833 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003002 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003528 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003139 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005171 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004547 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006620 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003210 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004807 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003083 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003500 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006575 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003292 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004547 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006620 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003210 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004807 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007119 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003083 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003322 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003446 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003500 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006575 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003702 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.002899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9092 % Double Excitation Contribution (+/-): 0.1870 % / 0.9039 % ||T1||/||T2|| : 9.5223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.301026 | | 5 1 | 1 2 | 7 | | 0.921102 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030931 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030931 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.023579 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.023579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198906 Printed all double excitations greater than 0.020888 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.5181544494 14.0996998037 2 1.0077717200 27.4228634677 3 1.0289119512 27.9981184212 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.364687691985694 @@ 6 2 -107.875070421463306 @@ 6 3 -107.853930190261650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0672 % Double Excitation Contribution : 4.9328 % ||T1||/||T2|| : 4.3900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.964652 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.131361 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.083933 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.046593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5312 % Double Excitation Contribution : 5.4688 % ||T1||/||T2|| : 4.1576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.965301 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.089525 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.084472 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.070789 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.054306 | | 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.048956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194454 Printed all double excitations greater than 0.046771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0563 % Double Excitation Contribution : 4.9437 % ||T1||/||T2|| : 4.3849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.968125 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.051954 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.063318 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.052752 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.045486 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.051168 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.082342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194994 Printed all double excitations greater than 0.044469 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.4569041052 12.4329931546 2 0.9859635011 26.8294316453 3 1.0161336292 27.6504025940 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.425938036189748 @@ 6 2 -107.896878640327017 @@ 6 3 -107.866708512178164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9772 % Double Excitation Contribution (+/-): 0.2008 % / 0.8219 % ||T1||/||T2|| : 9.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.981443 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025964 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046109 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021141 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.025419 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.020914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6764 % Double Excitation Contribution (+/-): 0.1830 % / 1.1405 % ||T1||/||T2|| : 8.6345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.914262 | | 5 2 | 1 1 | 7 | | -0.339229 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.039759 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.040645 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.028843 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.024780 | | 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.025443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4393 % Double Excitation Contribution (+/-): 0.2189 % / 1.3417 % ||T1||/||T2|| : 7.9419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.339327 | | 5 2 | 1 1 | 7 | | 0.927395 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029562 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.031509 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.028286 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031289 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.026625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024985 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.5181544494 14.0996998037 2 1.0077717200 27.4228634677 3 1.0289119512 27.9981184212 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.364687691985694 @@ 7 2 -107.875070421463306 @@ 7 3 -107.853930190261650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0672 % Double Excitation Contribution : 4.9328 % ||T1||/||T2|| : 4.3900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.964652 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.083933 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.131361 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.046593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5312 % Double Excitation Contribution : 5.4688 % ||T1||/||T2|| : 4.1576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.965301 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.084472 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.089525 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.070789 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.054306 | | 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.048956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.194454 Printed all double excitations greater than 0.046771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0563 % Double Excitation Contribution : 4.9437 % ||T1||/||T2|| : 4.3849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.968125 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.051954 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.063318 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.051168 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.045486 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.052752 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.082342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194994 Printed all double excitations greater than 0.044469 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.4569041052 12.4329931546 2 0.9859635011 26.8294316453 3 1.0161336292 27.6504025940 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.425938036189748 @@ 7 2 -107.896878640327017 @@ 7 3 -107.866708512178164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9772 % Double Excitation Contribution (+/-): 0.2008 % / 0.8219 % ||T1||/||T2|| : 9.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.981443 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.025419 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046109 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025964 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021141 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6764 % Double Excitation Contribution (+/-): 0.1830 % / 1.1405 % ||T1||/||T2|| : 8.6345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.914262 | | 5 3 | 1 1 | 8 | | -0.339229 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.040645 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.039759 | | 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.025443 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.028843 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.024780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4393 % Double Excitation Contribution (+/-): 0.2189 % / 1.3417 % ||T1||/||T2|| : 7.9419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.339327 | | 5 3 | 1 1 | 8 | | 0.927395 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029562 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.031509 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031289 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.028286 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.026625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024985 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6275924668 17.0776597416 2 0.6368373756 17.3292265073 3 1.2387557586 33.7082588889 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.255249674612585 @@ 8 2 -108.246004765799938 @@ 8 3 -107.644086382847689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0488 % Double Excitation Contribution : 1.9512 % ||T1||/||T2|| : 7.0888 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 | 6 | | -0.691547 | | 7 2 | 1 1 | 3 | | 0.691548 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006445 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006445 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006544 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.007045 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006544 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.007045 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012804 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.009652 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008700 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012121 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018653 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013226 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011995 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008438 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009440 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010016 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010016 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011995 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008438 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012804 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.009652 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018653 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008700 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012121 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013226 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009440 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007913 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009218 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007913 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009218 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009592 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009227 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.007568 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008560 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021674 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005927 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005927 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015436 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021674 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.011615 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009423 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008291 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015436 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.007766 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005777 | | 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006041 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006107 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006069 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010635 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005878 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008835 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008835 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006069 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010635 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.019975 | | 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.005930 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.019975 | | 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.005930 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005878 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011010 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009592 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009227 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.007568 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008560 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005927 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015436 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015436 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021674 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021674 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.011615 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009423 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005927 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008291 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005777 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.007766 | | 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006041 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006107 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006069 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010635 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005878 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010635 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008835 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008835 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006069 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.019975 | | 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.005930 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005878 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.019975 | | 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.005930 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011010 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.017716 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013370 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018125 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.009652 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006540 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.009625 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013226 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007662 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015612 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.012903 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010143 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012804 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.019149 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016609 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.012322 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015571 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010076 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012804 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.017716 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.009652 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006540 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013226 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.012322 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010076 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.019148 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016609 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013370 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.009625 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007662 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015612 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010143 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018125 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015571 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.012903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.005587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8836 % Double Excitation Contribution : 3.1164 % ||T1||/||T2|| : 5.5756 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 | 6 | | 0.689173 | | 7 2 | 1 1 | 3 | | 0.689183 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.067874 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.035462 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.067874 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.035462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0569 % Double Excitation Contribution : 99.9431 % ||T1||/||T2|| : 0.0239 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 | 6 | | -0.005277 | | 6 3 | 2 1 | 7 | | -0.015960 | | 7 2 | 1 1 | 3 | | 0.005285 | | 7 2 | 2 1 | 4 | | 0.016044 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.675395 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.675415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.004770 Printed all double excitations greater than 0.199943 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5879690807 15.9994525590 2 0.6199690385 16.8702157053 3 1.0606050438 28.8605313421 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.294873060704290 @@ 8 2 -108.262873102906013 @@ 8 3 -107.822237097613780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4748 % Double Excitation Contribution (+/-): 0.0958 % / 0.4294 % ||T1||/||T2|| : 13.7622 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 | 6 | | 0.693241 | | 7 2 | 1 1 | 3 | | 0.693242 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003375 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003376 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003398 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003669 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003398 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003669 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004339 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005570 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004628 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007286 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003893 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005640 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004840 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003323 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004840 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003894 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004339 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007119 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004629 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003447 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007285 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005571 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003701 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005640 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004153 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004788 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004153 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004788 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004831 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004533 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003745 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004444 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011139 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003018 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003263 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.002948 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005998 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003067 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005970 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004625 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.002994 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003466 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004194 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007770 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004479 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003020 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002967 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003950 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003002 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003567 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003162 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004000 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004434 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.002929 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003314 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005347 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003495 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006833 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003502 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003831 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.004981 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010076 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003859 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004995 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009699 | | 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.002920 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003139 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005170 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003530 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004832 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004533 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003745 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004444 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003018 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.002948 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007771 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005998 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003067 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011139 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005971 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004625 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003262 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.002993 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003466 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004194 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003020 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004480 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002968 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003950 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.002929 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003567 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005348 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003530 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004434 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.004979 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010076 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003859 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004995 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003314 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003831 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003495 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006833 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009699 | | 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.002919 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003002 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003162 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004000 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003502 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003139 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005171 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004474 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008483 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006299 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008992 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004397 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003210 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004810 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003229 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004840 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006574 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003690 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003855 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004962 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007943 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006443 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005307 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004548 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006619 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.010414 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006098 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.006060 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005219 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004819 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004397 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004548 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006619 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004472 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008482 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003210 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004810 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003229 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006574 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007119 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.006060 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003447 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004819 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.010414 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006098 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006300 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004840 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003690 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003856 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004961 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007943 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005307 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003701 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008992 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003323 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005219 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.002899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0814 % Double Excitation Contribution (+/-): 0.1212 % / 0.7974 % ||T1||/||T2|| : 10.3856 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 | 6 | | 0.694835 | | 7 2 | 1 1 | 3 | | -0.694836 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.034728 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.034728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199079 Printed all double excitations greater than 0.019169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7541 % Double Excitation Contribution (+/-): 0.4499 % / 97.7960 % ||T1||/||T2|| : 0.1336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.094785 | | 8 1 | 1 2 | 2 | | -0.092113 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.681499 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.681498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.026489 Printed all double excitations greater than 0.198238 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -108.8828421414215200 Iter. 1: Coupled cluster CC3 energy : -108.8891704374537142 Iter. 2: Coupled cluster CC3 energy : -108.8892259604860016 Iter. 3: Coupled cluster CC3 energy : -108.8893623161173139 Iter. 4: Coupled cluster CC3 energy : -108.8893632891466297 Iter. 5: Coupled cluster CC3 energy : -108.8893637294267336 Iter. 6: Coupled cluster CC3 energy : -108.8893638770179990 Iter. 7: Coupled cluster CC3 energy : -108.8893639258561450 Iter. 8: Coupled cluster CC3 energy : -108.8893639438703502 Iter. 9: Coupled cluster CC3 energy : -108.8893639444929988 CC3 energy converged to within 0.10D-07 is -108.889363944493 Final 2-norm of the CC vector function: 5.72544445D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6210731266 Total RSTAR energy: -108.8828421414 Total CC3 energy: -108.8893639445 +--------------------------------------------+ ! 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: 1001 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= 1.078636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9262045868 25.2033088693 2 0.9789097208 26.6374885206 3 1.0110859982 27.5130495657 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.963159357660786 @@ 1 2 -107.910454223654796 @@ 1 3 -107.878277946315052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5439 % Double Excitation Contribution : 7.4561 % ||T1||/||T2|| : 3.5230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.363254 | | 5 5 | 1 1 | 15 | | 0.848369 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.055386 | | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.062427 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.062427 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.084194 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.084194 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.056755 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.056755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.192399 Printed all double excitations greater than 0.054612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9026 % Double Excitation Contribution : 12.0974 % ||T1||/||T2|| : 2.6956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.861453 | | 5 5 | 1 1 | 15 | | -0.330476 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.092515 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.092515 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.076003 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.076003 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.101789 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.101789 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.121854 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.121855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.187513 Printed all double excitations greater than 0.069563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.6914 % Double Excitation Contribution : 78.3086 % ||T1||/||T2|| : 0.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.285735 | | 1 1 | 2 2 | 7 | | 0.123741 | | 5 5 | 1 1 | 15 | | -0.340227 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.308448 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.308453 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.504864 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.504871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.093148 Printed all double excitations greater than 0.176984 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= 1.011086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926250 25.204553 2 0.979034 26.640859 3 1.012367 27.547909 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= 1.012367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926250 25.204550 2 0.979033 26.640837 3 1.012345 27.547308 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.877018954602406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6155 % Double Excitation Contribution : 7.3845 % ||T1||/||T2|| : 3.5415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.363738 | | 5 5 | 1 1 | 15 | | 0.848556 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.055323 | | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.061632 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.061632 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.083848 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.083848 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.055669 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.055669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.192474 Printed all double excitations greater than 0.054349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3183 % Double Excitation Contribution : 11.6817 % ||T1||/||T2|| : 2.7496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.862548 | | 5 5 | 1 1 | 15 | | -0.334297 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.089338 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.089339 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.075974 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.075974 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.101709 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.101709 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.116540 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.116541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.187956 Printed all double excitations greater than 0.068357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.7863 % Double Excitation Contribution : 79.2137 % ||T1||/||T2|| : 0.5123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.275291 | | 1 1 | 2 2 | 7 | | 0.126935 | | 5 5 | 1 1 | 15 | | -0.333808 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.311407 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.311416 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.507289 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.507302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.091184 Printed all double excitations greater than 0.178004 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= 0.979033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926271 25.205118 2 0.979087 26.642320 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.910276686673200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6493 % Double Excitation Contribution : 7.3507 % ||T1||/||T2|| : 3.5502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.363957 | | 5 5 | 1 1 | 15 | | 0.848660 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.055298 | | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.061255 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.061255 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.083695 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.083695 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.055149 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.055150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5056 % Double Excitation Contribution : 11.4944 % ||T1||/||T2|| : 2.7749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.863007 | | 5 5 | 1 1 | 15 | | -0.336046 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.087884 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.087885 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.075965 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.075965 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.101664 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.101664 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.114073 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.114074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.188155 Printed all double excitations greater than 0.067807 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926304 25.206023 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.963059618674734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6992 % Double Excitation Contribution : 7.3008 % ||T1||/||T2|| : 3.5633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.364078 | | 5 5 | 1 1 | 15 | | 0.848914 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.055254 | | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.060679 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.060679 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.083476 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.083476 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.054418 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.054419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.192561 Printed all double excitations greater than 0.054040 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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= 1.014583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8401674291 22.8621187136 2 0.9580225185 26.0691188320 3 1.0131805730 27.5700458472 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.049196515404290 @@ 1 2 -107.931341426018946 @@ 1 3 -107.876183371447397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0742 % Double Excitation Contribution (+/-): 0.1439 % / 0.7819 % ||T1||/||T2|| : 10.3448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.502199 | | 1 1 | 2 2 | 7 | | -0.262347 | | 5 5 | 1 1 | 15 | | 0.808851 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026637 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026637 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.026543 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.026543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2579 % Double Excitation Contribution (+/-): 0.3824 % / 1.3597 % ||T1||/||T2|| : 7.5100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.807140 | | 1 1 | 2 2 | 7 | | 0.393595 | | 5 5 | 1 1 | 15 | | -0.338245 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027483 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027483 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.030511 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.030511 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045659 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9624 % Double Excitation Contribution (+/-): 0.5516 % / 1.4860 % ||T1||/||T2|| : 6.9338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.271472 | | 1 1 | 2 2 | 7 | | 0.578646 | | 2 2 | 1 1 | 11 | | 0.445781 | | 3 3 | 1 1 | 13 | | 0.445778 | | 5 5 | 1 1 | 15 | | 0.408375 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.029956 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.039831 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.029956 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.039831 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.037052 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.037052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.028549 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= 1.013181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840167 22.862107 2 0.958020 26.069042 3 1.013177 27.569955 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 -107.876186707347799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0742 % Double Excitation Contribution (+/-): 0.1439 % / 0.7819 % ||T1||/||T2|| : 10.3447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.502195 | | 1 1 | 2 2 | 7 | | -0.262345 | | 5 5 | 1 1 | 15 | | 0.808855 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026638 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026638 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.026544 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.026544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2578 % Double Excitation Contribution (+/-): 0.3824 % / 1.3598 % ||T1||/||T2|| : 7.5099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.807152 | | 1 1 | 2 2 | 7 | | 0.393574 | | 5 5 | 1 1 | 15 | | -0.338255 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027483 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027483 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.030513 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.030513 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045659 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9625 % Double Excitation Contribution (+/-): 0.5516 % / 1.4859 % ||T1||/||T2|| : 6.9339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.271446 | | 1 1 | 2 2 | 7 | | 0.578664 | | 2 2 | 1 1 | 11 | | 0.445788 | | 3 3 | 1 1 | 13 | | 0.445785 | | 5 5 | 1 1 | 15 | | 0.408353 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.029956 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.039830 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.029956 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.039830 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.037052 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.037052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.028548 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= 0.958020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840183 22.862537 2 0.958011 26.068802 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.931353062963453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0759 % Double Excitation Contribution (+/-): 0.1436 % / 0.7805 % ||T1||/||T2|| : 10.3543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.502166 | | 1 1 | 2 2 | 7 | | -0.262290 | | 5 5 | 1 1 | 15 | | 0.808903 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026589 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026589 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.026513 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.026513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2637 % Double Excitation Contribution (+/-): 0.3810 % / 1.3554 % ||T1||/||T2|| : 7.5228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.807228 | | 1 1 | 2 2 | 7 | | 0.393480 | | 5 5 | 1 1 | 15 | | -0.338311 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027421 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027421 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.030415 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.030415 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.045560 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.045560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.198256 Printed all double excitations greater than 0.026354 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.840183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840222 22.863611 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.049141679387446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0804 % Double Excitation Contribution (+/-): 0.1430 % / 0.7765 % ||T1||/||T2|| : 10.3802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.502107 | | 1 1 | 2 2 | 7 | | -0.262229 | | 5 5 | 1 1 | 15 | | 0.808993 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026468 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026468 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.026401 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.026401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019179 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 1.107793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6057891420 16.4843610923 2 0.9611951330 26.1554500647 3 1.1026270423 30.0040080892 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.283574802524555 @@ 2 2 -107.928168811498793 @@ 2 3 -107.786736902160158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3422 % Double Excitation Contribution : 8.6578 % ||T1||/||T2|| : 3.2481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.945998 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.189072 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.120130 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.072189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191146 Printed all double excitations greater than 0.058848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7222 % Double Excitation Contribution : 6.2778 % ||T1||/||T2|| : 3.8638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.963177 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.068239 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.054154 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061698 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.058052 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.087316 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.093396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193621 Printed all double excitations greater than 0.050111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0396 % Double Excitation Contribution : 5.9604 % ||T1||/||T2|| : 3.9721 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 | 5 | | 0.963858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.056557 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.057862 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.066590 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058380 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091814 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.060567 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.085193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048828 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= 1.102627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605791 16.484415 2 0.961194 26.155419 3 1.102637 30.004290 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.786726547994704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3422 % Double Excitation Contribution : 8.6578 % ||T1||/||T2|| : 3.2481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.945998 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.189071 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.120129 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.072189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191146 Printed all double excitations greater than 0.058848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7222 % Double Excitation Contribution : 6.2778 % ||T1||/||T2|| : 3.8638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.963177 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.068239 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.054154 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061698 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.058052 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.087315 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.093396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193620 Printed all double excitations greater than 0.050111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0396 % Double Excitation Contribution : 5.9604 % ||T1||/||T2|| : 3.9721 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 | 5 | | 0.963857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.056557 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.057861 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.066590 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058380 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091815 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.060567 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.085194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048828 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= 0.961194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605883 16.486919 2 0.961229 26.156373 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.928134884151291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4317 % Double Excitation Contribution : 8.5683 % ||T1||/||T2|| : 3.2666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.946487 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.187797 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.119210 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.071689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191240 Printed all double excitations greater than 0.058543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7907 % Double Excitation Contribution : 6.2093 % ||T1||/||T2|| : 3.8865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.963539 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.068019 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.053836 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061017 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.057623 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.086796 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.092830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193691 Printed all double excitations greater than 0.049837 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606105 16.492954 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606105 16.492952 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.283259098791447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6140 % Double Excitation Contribution : 8.3860 % ||T1||/||T2|| : 3.3052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.947482 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.185182 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.117357 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.070628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191430 Printed all double excitations greater than 0.057917 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 1.077982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5053274010 13.7506580603 2 0.9346804123 25.4339478118 3 1.0642744415 28.9603807317 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.384036543496734 @@ 2 2 -107.954683532223342 @@ 2 3 -107.825089503021061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5985 % Double Excitation Contribution (+/-): 0.2235 % / 1.1781 % ||T1||/||T2|| : 8.3875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.979801 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032860 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.031987 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.060182 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026748 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.027662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3613 % Double Excitation Contribution (+/-): 0.2825 % / 1.3562 % ||T1||/||T2|| : 7.7476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.978620 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.027082 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (-) 323 | -0.025691 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.044650 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5729 % Double Excitation Contribution (+/-): 20.2866 % / 73.1405 % ||T1||/||T2|| : 0.2652 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 | 5 | | -0.193720 | | 1 2 | 2 1 | 6 | | 0.052472 | | 2 1 | 1 2 | 3 | | 0.115017 | | 6 5 | 2 1 | 12 | | 0.072704 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.553489 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.430992 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.591432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.051275 Printed all double excitations greater than 0.193315 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= 1.064274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505315 13.750331 2 0.934663 25.433466 3 1.064618 28.969731 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= 1.064618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505316 13.750339 2 0.934663 25.433478 3 1.064610 28.969506 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.824754158483060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5985 % Double Excitation Contribution (+/-): 0.2234 % / 1.1780 % ||T1||/||T2|| : 8.3877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.979802 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032863 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.031985 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.060180 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026747 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.027657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3618 % Double Excitation Contribution (+/-): 0.2823 % / 1.3558 % ||T1||/||T2|| : 7.7488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.978626 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.027083 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (-) 323 | -0.025690 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.044651 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7904 % Double Excitation Contribution (+/-): 20.1975 % / 73.0121 % ||T1||/||T2|| : 0.2699 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 | 5 | | -0.199544 | | 2 1 | 1 2 | 3 | | 0.114866 | | 6 5 | 2 1 | 12 | | 0.072785 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.552831 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.430028 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.591091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.052117 Printed all double excitations greater than 0.193090 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= 0.934663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505368 13.751768 2 0.934695 25.434356 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.954668521691744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6091 % Double Excitation Contribution (+/-): 0.2218 % / 1.1691 % ||T1||/||T2|| : 8.4199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.979868 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032683 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.031783 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.059817 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026646 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.027501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3776 % Double Excitation Contribution (+/-): 0.2798 % / 1.3425 % ||T1||/||T2|| : 7.7871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.978728 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.026994 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (-) 323 | -0.025578 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.044406 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025474 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505503 13.755425 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505503 13.755427 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.383861283245167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6361 % Double Excitation Contribution (+/-): 0.2179 % / 1.1460 % ||T1||/||T2|| : 8.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.980039 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032232 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.031290 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.058846 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026430 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.027048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023357 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 1.107793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6057891420 16.4843610923 2 0.9611951330 26.1554500647 3 1.1026270423 30.0040080892 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.283574802524555 @@ 3 2 -107.928168811498807 @@ 3 3 -107.786736902160158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3422 % Double Excitation Contribution : 8.6578 % ||T1||/||T2|| : 3.2481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.945998 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.120130 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.189072 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.072189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191146 Printed all double excitations greater than 0.058848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7222 % Double Excitation Contribution : 6.2778 % ||T1||/||T2|| : 3.8638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.963177 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.068239 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.054154 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061698 | | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.058052 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.093396 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193621 Printed all double excitations greater than 0.050111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0396 % Double Excitation Contribution : 5.9604 % ||T1||/||T2|| : 3.9721 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 | 6 | | 0.963858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.057862 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.066590 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.056557 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058380 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.091814 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.060567 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.085193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048828 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= 1.102627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605791 16.484415 2 0.961194 26.155419 3 1.102637 30.004290 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.786726547994704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3422 % Double Excitation Contribution : 8.6578 % ||T1||/||T2|| : 3.2481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.945998 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.120129 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.189071 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.072189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191146 Printed all double excitations greater than 0.058848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7222 % Double Excitation Contribution : 6.2778 % ||T1||/||T2|| : 3.8638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.963177 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.068239 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.054154 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061698 | | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.058052 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.093396 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193620 Printed all double excitations greater than 0.050111 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0396 % Double Excitation Contribution : 5.9604 % ||T1||/||T2|| : 3.9721 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 | 6 | | 0.963857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.057861 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.066590 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.056557 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.058380 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.091815 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.060567 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.085194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.193948 Printed all double excitations greater than 0.048828 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= 0.961194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605883 16.486919 2 0.961229 26.156373 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.928134884151291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4317 % Double Excitation Contribution : 8.5683 % ||T1||/||T2|| : 3.2666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.946487 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.119210 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.187797 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.071689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191240 Printed all double excitations greater than 0.058543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7907 % Double Excitation Contribution : 6.2093 % ||T1||/||T2|| : 3.8865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.963539 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.068019 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.053836 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.061017 | | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.057623 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.092830 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.086796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193691 Printed all double excitations greater than 0.049837 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606105 16.492954 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606105 16.492952 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.283259098791447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6140 % Double Excitation Contribution : 8.3860 % ||T1||/||T2|| : 3.3052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.947482 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.117357 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.185182 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.070628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191430 Printed all double excitations greater than 0.057917 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 1.077982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5053274010 13.7506580603 2 0.9346804123 25.4339478118 3 1.0642744415 28.9603807317 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.384036543496734 @@ 3 2 -107.954683532223356 @@ 3 3 -107.825089503021061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5985 % Double Excitation Contribution (+/-): 0.2235 % / 1.1781 % ||T1||/||T2|| : 8.3875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.979801 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.060182 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032860 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026748 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.031987 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.027662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3613 % Double Excitation Contribution (+/-): 0.2825 % / 1.3562 % ||T1||/||T2|| : 7.7476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.978620 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.027082 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (-) 297 | -0.025691 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.044816 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5729 % Double Excitation Contribution (+/-): 20.2866 % / 73.1405 % ||T1||/||T2|| : 0.2652 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 | 6 | | -0.193720 | | 1 3 | 2 1 | 7 | | 0.052472 | | 3 1 | 1 2 | 3 | | 0.115017 | | 7 5 | 2 1 | 12 | | 0.072704 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.553489 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.430992 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.591432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.051275 Printed all double excitations greater than 0.193315 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= 1.064274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505315 13.750331 2 0.934663 25.433466 3 1.064618 28.969731 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= 1.064618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505316 13.750339 2 0.934663 25.433478 3 1.064610 28.969506 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.824754158483060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5985 % Double Excitation Contribution (+/-): 0.2234 % / 1.1780 % ||T1||/||T2|| : 8.3877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.979802 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.060180 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032863 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026747 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.031985 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.027657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3618 % Double Excitation Contribution (+/-): 0.2823 % / 1.3558 % ||T1||/||T2|| : 7.7488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.978626 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.027083 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (-) 297 | -0.025690 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.044818 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198355 Printed all double excitations greater than 0.025598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7904 % Double Excitation Contribution (+/-): 20.1975 % / 73.0121 % ||T1||/||T2|| : 0.2699 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 | 6 | | -0.199544 | | 3 1 | 1 2 | 3 | | 0.114866 | | 7 5 | 2 1 | 12 | | 0.072785 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.552831 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.430028 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.591091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.052117 Printed all double excitations greater than 0.193090 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= 0.934663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505368 13.751768 2 0.934695 25.434356 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.954668521691744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6091 % Double Excitation Contribution (+/-): 0.2218 % / 1.1691 % ||T1||/||T2|| : 8.4199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.979868 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.059817 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032683 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026646 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.031783 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.027501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3776 % Double Excitation Contribution (+/-): 0.2798 % / 1.3425 % ||T1||/||T2|| : 7.7871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.978728 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.026994 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (-) 297 | -0.025578 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.044569 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.044406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025474 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505503 13.755425 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505503 13.755427 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.383861283245167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6361 % Double Excitation Contribution (+/-): 0.2179 % / 1.1460 % ||T1||/||T2|| : 8.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.980039 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.058846 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032232 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026430 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.031290 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.027048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023357 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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= 1.089312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9738393020 26.4995154046 2 1.0829142536 29.4675958215 3 1.0859272986 29.5495849465 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.915524642524048 @@ 4 2 -107.806449690879219 @@ 4 3 -107.803436645884048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3436 % Double Excitation Contribution : 99.6564 % ||T1||/||T2|| : 0.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.050203 | | 8 5 | 1 1 | 7 | | 0.029883 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.529039 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.815237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.011724 Printed all double excitations greater than 0.199656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3879 % Double Excitation Contribution : 4.6121 % ||T1||/||T2|| : 4.5478 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 | 5 | | 0.690560 | | 3 2 | 1 1 | 3 | | 0.690560 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.048937 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.048937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4996 % Double Excitation Contribution : 4.5004 % ||T1||/||T2|| : 4.6065 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 | 5 | | 0.690990 | | 3 2 | 1 1 | 3 | | -0.690990 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | -0.042832 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.042832 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.043486 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | -0.043486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042428 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= 1.085927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.973917 26.501632 2 1.082919 29.467713 3 1.085932 29.549710 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.803432059002247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3436 % Double Excitation Contribution : 99.6564 % ||T1||/||T2|| : 0.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.050203 | | 8 5 | 1 1 | 7 | | 0.029883 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.529039 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.815237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.011724 Printed all double excitations greater than 0.199656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3879 % Double Excitation Contribution : 4.6121 % ||T1||/||T2|| : 4.5478 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 | 5 | | 0.690560 | | 3 2 | 1 1 | 3 | | 0.690560 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.048937 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.048937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4996 % Double Excitation Contribution : 4.5004 % ||T1||/||T2|| : 4.6065 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 | 5 | | 0.690990 | | 3 2 | 1 1 | 3 | | -0.690990 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | -0.042832 | | 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.042832 | | 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.043486 | | 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | -0.043486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195448 Printed all double excitations greater than 0.042428 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= 1.082919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.973986 26.503509 2 1.082922 29.467817 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.806441546075007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3436 % Double Excitation Contribution : 99.6564 % ||T1||/||T2|| : 0.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.050203 | | 8 5 | 1 1 | 7 | | 0.029883 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.529039 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.815237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.011724 Printed all double excitations greater than 0.199656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3879 % Double Excitation Contribution : 4.6121 % ||T1||/||T2|| : 4.5478 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 | 5 | | 0.690560 | | 3 2 | 1 1 | 3 | | 0.690560 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.048937 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.048937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042951 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.973986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976405 26.569330 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.976405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.976353 26.567919 Converged root to diff. 0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.913010845381649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3468 % Double Excitation Contribution : 99.6532 % ||T1||/||T2|| : 0.0590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.050391 | | 8 5 | 1 1 | 7 | | 0.030075 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.530957 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.813874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.011778 Printed all double excitations greater than 0.199653 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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= 1.089737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9427506658 25.6535505808 2 1.0607113487 28.8634240455 3 1.0863474375 29.5610175079 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.946613278709222 @@ 4 2 -107.828652595786707 @@ 4 3 -107.803016506970266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0081 % Double Excitation Contribution (+/-): 0.6096 % / 99.3823 % ||T1||/||T2|| : 0.0090 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 | 5 | | 0.006353 | | 3 2 | 1 1 | 3 | | -0.006353 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.522427 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.815947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.001797 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8316 % Double Excitation Contribution (+/-): 0.1487 % / 1.0197 % ||T1||/||T2|| : 9.1969 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 | 5 | | 0.702911 | | 3 2 | 1 1 | 3 | | 0.702911 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.022886 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.022886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6201 % Double Excitation Contribution (+/-): 0.1679 % / 1.2120 % ||T1||/||T2|| : 8.4540 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 | 5 | | -0.702191 | | 3 2 | 1 1 | 3 | | 0.702191 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.026503 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.026503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023494 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= 1.086347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.942831 25.655745 2 1.060714 28.863488 3 1.086350 29.561080 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 -107.803014198254417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0081 % Double Excitation Contribution (+/-): 0.6096 % / 99.3823 % ||T1||/||T2|| : 0.0090 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 | 5 | | 0.006354 | | 3 2 | 1 1 | 3 | | -0.006354 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.522427 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.815947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.001797 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8316 % Double Excitation Contribution (+/-): 0.1487 % / 1.0197 % ||T1||/||T2|| : 9.1969 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 | 5 | | 0.702911 | | 3 2 | 1 1 | 3 | | 0.702911 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.022886 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.022886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6201 % Double Excitation Contribution (+/-): 0.1679 % / 1.2120 % ||T1||/||T2|| : 8.4540 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 | 5 | | -0.702191 | | 3 2 | 1 1 | 3 | | 0.702191 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.026503 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.026503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198615 Printed all double excitations greater than 0.023494 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= 1.060714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.943436 25.672198 2 1.060749 28.864444 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.828615098676394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0081 % Double Excitation Contribution (+/-): 0.6100 % / 99.3819 % ||T1||/||T2|| : 0.0090 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 | 5 | | 0.006360 | | 3 2 | 1 1 | 3 | | -0.006360 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.522921 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.815604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.001799 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8327 % Double Excitation Contribution (+/-): 0.1485 % / 1.0188 % ||T1||/||T2|| : 9.2015 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 | 5 | | 0.702915 | | 3 2 | 1 1 | 3 | | 0.702915 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.022877 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.022877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021608 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.943436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946081 25.744178 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.946081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946024 25.742611 Converged root to diff. 0.000058 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.943340376394190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0081 % Double Excitation Contribution (+/-): 0.6107 % / 99.3812 % ||T1||/||T2|| : 0.0090 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 | 5 | | 0.006355 | | 3 2 | 1 1 | 3 | | -0.006355 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.524846 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.814282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.001798 Printed all double excitations greater than 0.199992 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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= 0.878504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6329585764 17.2236790114 2 0.8059873416 21.9320312214 3 0.8762487455 23.8439412768 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.256405368094889 @@ 5 2 -108.083376602863908 @@ 5 3 -108.013115199011139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3887 % Double Excitation Contribution : 3.6113 % ||T1||/||T2|| : 5.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.687547 | | 7 3 | 1 1 | 16 | | -0.687547 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079704 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196355 Printed all double excitations greater than 0.038007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9695 % Double Excitation Contribution : 4.0305 % ||T1||/||T2|| : 4.8797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.215346 | | 5 1 | 1 2 | 7 | | -0.262953 | | 6 2 | 1 1 | 13 | | 0.644171 | | 7 3 | 1 1 | 16 | | 0.644171 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077388 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195928 Printed all double excitations greater than 0.040152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2396 % Double Excitation Contribution : 5.7604 % ||T1||/||T2|| : 4.0447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.212255 | | 5 1 | 1 2 | 7 | | 0.908747 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.066435 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.062617 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.073496 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.087773 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.087773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194154 Printed all double excitations greater than 0.048002 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= 0.876249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632963 17.223807 2 0.805993 21.932189 3 0.876249 23.843942 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 -108.013115187745171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3887 % Double Excitation Contribution : 3.6113 % ||T1||/||T2|| : 5.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.687547 | | 7 3 | 1 1 | 16 | | -0.687547 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079704 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196355 Printed all double excitations greater than 0.038007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9695 % Double Excitation Contribution : 4.0305 % ||T1||/||T2|| : 4.8796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.215345 | | 5 1 | 1 2 | 7 | | -0.262981 | | 6 2 | 1 1 | 13 | | 0.644166 | | 7 3 | 1 1 | 16 | | 0.644166 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077388 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195928 Printed all double excitations greater than 0.040152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2396 % Double Excitation Contribution : 5.7604 % ||T1||/||T2|| : 4.0447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.212255 | | 5 1 | 1 2 | 7 | | 0.908739 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.066435 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.062616 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.073496 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.087774 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.087774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194154 Printed all double excitations greater than 0.048002 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= 0.805993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633115 17.227923 2 0.806191 21.937580 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= 0.806191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633114 17.227912 2 0.806191 21.937567 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.083173175481605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4020 % Double Excitation Contribution : 3.5980 % ||T1||/||T2|| : 5.1762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.687592 | | 7 3 | 1 1 | 16 | | -0.687592 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079383 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196369 Printed all double excitations greater than 0.037937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9866 % Double Excitation Contribution : 4.0134 % ||T1||/||T2|| : 4.8904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.215552 | | 5 1 | 1 2 | 7 | | -0.263354 | | 6 2 | 1 1 | 13 | | 0.644115 | | 7 3 | 1 1 | 16 | | 0.644115 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076993 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195945 Printed all double excitations greater than 0.040067 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633459 17.237296 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633458 17.237279 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.255905580294510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4319 % Double Excitation Contribution : 3.5681 % ||T1||/||T2|| : 5.1987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.687695 | | 7 3 | 1 1 | 16 | | -0.687695 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078650 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037779 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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= 0.812012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5418011292 14.7431586925 2 0.5866017599 15.9622458663 3 0.8109227943 22.0663317214 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.347562815276021 @@ 5 2 -108.302762184613286 @@ 5 3 -108.078441150152045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4628 % Double Excitation Contribution (+/-): 0.1313 % / 0.4059 % ||T1||/||T2|| : 13.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.688919 | | 7 3 | 1 1 | 16 | | 0.688919 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003305 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003649 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003305 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003851 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003851 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003649 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004508 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004819 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004491 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004309 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003495 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004266 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005229 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008310 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005084 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008572 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003021 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012898 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010137 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003405 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002972 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007373 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004966 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004508 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004309 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005084 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008572 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003021 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.005029 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010137 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009124 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012898 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004819 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004491 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003495 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004266 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005229 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008310 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008880 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004401 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002972 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003405 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003034 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004984 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004411 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004984 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007373 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004966 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004411 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004849 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004553 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003964 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004527 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003107 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003312 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007915 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002934 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007915 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011205 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003043 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011205 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006414 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004592 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003312 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003204 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004087 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003051 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004641 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002989 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003999 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003245 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003677 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003340 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003559 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006931 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010123 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003080 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004222 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005319 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.010047 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003759 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004986 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010123 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003080 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003306 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007722 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005320 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004849 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004553 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003964 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004527 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011205 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003107 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003312 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003312 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007915 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002934 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011205 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003043 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006414 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004592 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003204 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004087 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007915 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004641 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003051 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002989 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003999 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003677 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010123 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003080 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005319 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010047 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003759 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004986 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003340 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004222 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003559 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006931 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010123 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003080 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003245 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007722 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003306 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005320 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004309 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004309 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.005029 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004401 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009124 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003034 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.002932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4358 % Double Excitation Contribution (+/-): 0.1047 % / 0.4594 % ||T1||/||T2|| : 13.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.693299 | | 7 3 | 1 1 | 16 | | 0.693299 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003390 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003644 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003390 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003393 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003393 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003644 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004682 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011720 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006934 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004995 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004427 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003816 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003957 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005110 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008146 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005327 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009555 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003024 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003211 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013043 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005774 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003322 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011548 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005372 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006662 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005338 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004682 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004427 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005327 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009555 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003211 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008046 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005774 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003740 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011720 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013043 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003710 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006934 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004995 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003816 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003957 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005110 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008146 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003891 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011548 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003334 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005372 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003024 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003322 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003710 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004743 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004126 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004743 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006662 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005338 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004126 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004981 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004637 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004033 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004472 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003196 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003299 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007935 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011427 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003103 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006166 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006276 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004805 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003111 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003507 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004210 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003113 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004745 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003053 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003915 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003024 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003574 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003510 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005398 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003605 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007085 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003557 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009897 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004514 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003869 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005579 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010874 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004039 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005209 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003116 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003122 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003987 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005234 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004981 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004637 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004033 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004472 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006166 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003196 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003299 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007935 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011427 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003103 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006276 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004805 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003111 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003507 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004210 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004745 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003113 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004514 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003053 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003915 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003574 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005398 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009897 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003116 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003987 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005579 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010874 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004039 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005209 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003510 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003869 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003605 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007085 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003024 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003557 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003122 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005234 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004619 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006837 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003226 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004994 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003228 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003557 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006733 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003395 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004619 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006837 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003226 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004994 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008046 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003228 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003334 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003740 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003557 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006733 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003891 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.003004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6500 % Double Excitation Contribution (+/-): 0.2220 % / 1.1281 % ||T1||/||T2|| : 8.5482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.302412 | | 5 1 | 1 2 | 7 | | 0.919288 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.034835 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.034835 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.027501 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.026127 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.027501 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.026127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023238 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= 0.810923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541802 14.743172 2 0.586603 15.962269 3 0.810922 22.066306 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.078442092283140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4628 % Double Excitation Contribution (+/-): 0.1313 % / 0.4059 % ||T1||/||T2|| : 13.6074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.688918 | | 7 3 | 1 1 | 16 | | 0.688918 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003305 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003649 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003305 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003851 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003851 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003649 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004508 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004819 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004491 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004309 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003495 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004266 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005229 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008310 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005084 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008572 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003021 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012898 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010137 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003405 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002972 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007373 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004966 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004508 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004309 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005084 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008572 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003021 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.005029 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010137 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009124 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012898 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004819 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004491 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003495 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004266 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005229 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008310 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008880 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004401 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002972 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003405 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003034 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004984 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004411 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004984 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007373 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004966 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004411 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004849 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004553 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003964 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004527 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003107 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003312 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007915 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002934 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007915 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011205 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003043 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011205 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006414 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004592 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003312 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003204 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004087 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003051 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004641 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002989 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003999 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003245 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003677 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003340 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003559 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006931 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010123 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003080 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004222 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005319 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.010047 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003759 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004986 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010123 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003080 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003306 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007722 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005320 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004849 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004553 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003964 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004527 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011205 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003107 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003312 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003312 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007915 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002934 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011205 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003043 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006414 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004592 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003204 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004087 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007915 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004641 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003051 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002989 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003999 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003677 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010123 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003080 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005319 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010047 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003759 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004986 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003340 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004222 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003559 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006931 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010123 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003080 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003245 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007722 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003306 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005320 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004309 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004309 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.005029 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004401 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009124 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003034 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.002932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4358 % Double Excitation Contribution (+/-): 0.1047 % / 0.4594 % ||T1||/||T2|| : 13.2761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.693299 | | 7 3 | 1 1 | 16 | | 0.693299 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003390 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003644 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003390 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003393 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003393 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003644 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004682 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011720 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006934 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004995 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004427 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003816 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003957 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005110 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008146 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005327 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009555 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003024 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003211 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013043 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005774 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003322 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011548 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005372 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006662 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005338 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004682 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004427 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005327 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009555 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003211 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008046 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005774 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003740 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011720 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013043 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003710 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006934 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004995 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003816 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003957 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005110 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008146 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003891 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011548 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003334 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005372 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003024 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003322 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003710 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004743 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004126 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004743 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006662 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005338 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004126 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004981 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004637 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004033 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004472 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003196 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003299 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007935 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011427 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003103 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006166 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006276 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004805 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003111 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003507 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004210 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003113 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004745 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003053 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003915 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003024 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003574 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003510 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005398 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003605 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007085 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003557 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009897 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004514 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003869 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005579 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010874 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004039 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005209 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003116 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003122 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003987 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005234 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004981 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004637 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004033 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004472 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006166 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003196 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003299 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007935 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011427 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003103 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006276 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004805 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003111 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003507 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004210 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004745 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003113 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004514 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003053 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003915 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003574 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005398 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009897 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003116 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003987 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005579 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010874 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004039 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005209 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003510 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003869 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003605 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007085 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003024 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003557 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003122 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005234 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004619 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006837 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003226 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004994 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003228 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003557 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006733 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003395 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004619 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006837 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003226 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004994 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008046 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003228 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003334 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003740 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003557 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006733 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003891 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199435 Printed all double excitations greater than 0.003004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6500 % Double Excitation Contribution (+/-): 0.2220 % / 1.1281 % ||T1||/||T2|| : 8.5482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | 0.302412 | | 5 1 | 1 2 | 7 | | 0.919288 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.034835 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.034835 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.027501 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.026127 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.027501 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.026127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198645 Printed all double excitations greater than 0.023238 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= 0.586603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541961 14.747515 2 0.586831 15.968477 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= 0.586831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541961 14.747513 2 0.586831 15.968473 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.302533336198792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4651 % Double Excitation Contribution (+/-): 0.1308 % / 0.4041 % ||T1||/||T2|| : 13.6365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.688903 | | 7 3 | 1 1 | 16 | | 0.688903 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003304 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003649 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003304 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003850 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003850 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003649 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004492 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004781 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004485 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004305 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003488 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004257 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005218 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008295 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005030 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008509 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003021 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012840 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010083 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003408 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002973 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007360 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004962 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004492 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004305 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005030 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008509 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003021 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.004977 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010083 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009126 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012840 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004781 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004485 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003488 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004257 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005218 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008295 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008860 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004397 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002973 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003408 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003034 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004986 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004411 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004986 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007360 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004962 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004411 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004845 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004549 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003947 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004526 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003098 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003310 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007905 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002932 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007905 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011193 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003042 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011193 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006387 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004581 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003310 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003202 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004085 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003047 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004628 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002984 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004001 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003244 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003677 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003329 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003552 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006919 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010116 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003078 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004218 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005275 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009998 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003747 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004973 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010116 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003078 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003305 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007719 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005319 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004845 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004549 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003947 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004526 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011193 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003098 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003310 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003310 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007905 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002932 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011193 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003042 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006387 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004581 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003202 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004085 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007905 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004628 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003047 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002984 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004001 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003677 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010116 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003078 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005275 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009998 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003747 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004973 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003329 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004218 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003552 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006919 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010116 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003078 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003244 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007719 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003305 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005319 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004305 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004305 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.004977 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004397 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009126 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003034 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.002925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4381 % Double Excitation Contribution (+/-): 0.1042 % / 0.4577 % ||T1||/||T2|| : 13.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.693305 | | 7 3 | 1 1 | 16 | | 0.693305 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003390 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003645 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003390 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003389 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003389 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003645 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004669 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011728 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006901 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004989 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004423 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003808 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003947 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005103 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008134 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005275 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009498 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003018 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003211 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012981 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005719 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003324 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011534 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005370 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006645 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005336 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004669 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004423 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005275 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009498 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003211 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007990 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005719 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003728 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011728 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012981 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003711 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006901 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004989 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003808 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003947 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005103 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008134 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003884 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011534 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003333 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005370 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003018 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003324 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003711 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004745 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004125 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004745 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006645 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005336 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004125 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004976 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004633 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004015 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004471 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003185 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003296 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007924 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011414 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003102 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006159 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006254 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004796 | | 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003104 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003505 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004209 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003110 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004733 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003049 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003916 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003022 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003573 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003498 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005396 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003599 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007072 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003554 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009886 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004509 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003867 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005531 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010826 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004030 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005198 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003117 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003123 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003986 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005232 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004976 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004633 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004015 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004471 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006159 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003185 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003296 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007924 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011414 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003102 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006254 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004796 | | 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003104 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003505 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004209 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004733 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003110 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004509 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003049 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003916 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003573 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005396 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009886 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003117 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003986 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005531 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010826 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004030 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005198 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003498 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003867 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003599 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007072 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003022 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003554 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003123 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005232 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004616 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006829 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003224 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004983 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003217 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003554 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006726 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003388 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004616 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006829 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003224 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004983 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007990 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003217 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003333 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003728 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003554 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006726 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003884 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.002998 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541995 14.748439 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.347368759492639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4655 % Double Excitation Contribution (+/-): 0.1306 % / 0.4039 % ||T1||/||T2|| : 13.6417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.688904 | | 7 3 | 1 1 | 16 | | 0.688904 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003302 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003647 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003302 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003851 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003851 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003647 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004486 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004778 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004484 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004302 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003484 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004254 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005216 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008290 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005027 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008503 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003021 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012835 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010078 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003408 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002973 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007357 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004961 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004486 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004302 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005027 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008503 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.003021 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.004972 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010078 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009125 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012835 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004778 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004484 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003484 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004254 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005216 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008290 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.008853 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004396 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002973 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003408 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003035 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004986 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004410 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004986 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007357 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004961 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004410 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004839 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004547 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003944 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004524 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003096 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003311 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007904 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.002933 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007904 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011189 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003041 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011189 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006384 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004580 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003311 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003200 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004086 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003046 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004626 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002984 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004001 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003243 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003676 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003328 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003551 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006918 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010114 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003078 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004215 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005272 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009994 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003745 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004972 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010114 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003078 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003304 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007716 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005319 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004839 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004547 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003944 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004524 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011189 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003096 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003311 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003311 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007904 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.002933 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011189 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003041 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006384 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004580 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003200 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004086 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007904 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004626 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003046 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002984 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004001 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003676 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010114 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003078 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005272 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009994 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003745 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004972 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003328 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004215 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003551 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006918 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010114 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003078 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003243 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007716 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003304 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005319 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004302 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004302 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.004972 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004396 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009125 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003035 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.008853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.002924 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.028912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5180061872 14.0956653825 2 1.0076627548 27.4198983760 3 1.0245318912 27.8789309256 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.371357757312538 @@ 6 2 -107.881701189654223 @@ 6 3 -107.864832053337096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1125 % Double Excitation Contribution : 5.8875 % ||T1||/||T2|| : 3.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.959696 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.147416 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.095529 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194023 Printed all double excitations greater than 0.048528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2089 % Double Excitation Contribution : 6.7911 % ||T1||/||T2|| : 3.7047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.954132 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.102918 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.096215 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081437 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058498 | | 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.056130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193089 Printed all double excitations greater than 0.052120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9424 % Double Excitation Contribution : 6.0576 % ||T1||/||T2|| : 3.9381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.960007 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.060224 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.050809 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.069406 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.057961 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.050540 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059984 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.089624 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.053154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193848 Printed all double excitations greater than 0.049224 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= 1.024532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518006 14.095650 2 1.007663 27.419894 3 1.024537 27.879076 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.864826713154727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1125 % Double Excitation Contribution : 5.8875 % ||T1||/||T2|| : 3.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.959696 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.147415 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.095529 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194023 Printed all double excitations greater than 0.048528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2089 % Double Excitation Contribution : 6.7911 % ||T1||/||T2|| : 3.7047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.954141 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.102919 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.096215 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081437 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058499 | | 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.056130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193090 Printed all double excitations greater than 0.052119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9424 % Double Excitation Contribution : 6.0576 % ||T1||/||T2|| : 3.9380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.960012 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.060226 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | -0.050807 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.069407 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.057961 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.050541 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059986 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.089625 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.053154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193848 Printed all double excitations greater than 0.049224 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= 1.007663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518012 14.095815 2 1.007672 27.420148 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.881692022068052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1181 % Double Excitation Contribution : 5.8819 % ||T1||/||T2|| : 4.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.959727 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.147334 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.095466 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2158 % Double Excitation Contribution : 6.7842 % ||T1||/||T2|| : 3.7068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.954182 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.102850 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.096148 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081388 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058461 | | 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.056104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193097 Printed all double excitations greater than 0.052093 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518120 14.098757 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518120 14.098757 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.371244157865206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2526 % Double Excitation Contribution : 5.7474 % ||T1||/||T2|| : 4.0496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.960441 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.145105 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093839 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.051819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047948 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 1.016134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4565007152 12.4220163544 2 0.9855166793 26.8172730048 3 1.0126148647 27.5546521412 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.432863229256370 @@ 6 2 -107.903847265228791 @@ 6 3 -107.876749079750255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8094 % Double Excitation Contribution (+/-): 0.2321 % / 0.9585 % ||T1||/||T2|| : 9.1100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.980479 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028643 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052252 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022613 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029031 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4196 % Double Excitation Contribution (+/-): 0.2179 % / 1.3625 % ||T1||/||T2|| : 7.8916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.896143 | | 5 2 | 1 1 | 7 | | -0.378275 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044484 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.025247 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.045360 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.031777 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.025856 | | 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.028495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9300 % Double Excitation Contribution (+/-): 0.2718 % / 1.7982 % ||T1||/||T2|| : 6.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.377263 | | 5 2 | 1 1 | 7 | | 0.910212 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.046005 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.034079 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.030830 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037935 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.029041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197919 Printed all double excitations greater than 0.028775 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= 1.012615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456498 12.421955 2 0.985514 26.817189 3 1.012614 27.554628 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.876749955987322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8094 % Double Excitation Contribution (+/-): 0.2321 % / 0.9585 % ||T1||/||T2|| : 9.1100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.980479 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028643 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052252 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022613 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029031 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4196 % Double Excitation Contribution (+/-): 0.2179 % / 1.3625 % ||T1||/||T2|| : 7.8915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.896168 | | 5 2 | 1 1 | 7 | | -0.378215 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044486 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.025247 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.045361 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.031779 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.025857 | | 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.028495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9300 % Double Excitation Contribution (+/-): 0.2718 % / 1.7982 % ||T1||/||T2|| : 6.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.377196 | | 5 2 | 1 1 | 7 | | 0.910240 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.046004 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.034080 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.030831 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037935 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.029042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197919 Printed all double excitations greater than 0.028775 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= 0.985514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456510 12.422275 2 0.985527 26.817545 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.903837266271253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8107 % Double Excitation Contribution (+/-): 0.2318 % / 0.9575 % ||T1||/||T2|| : 9.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.980488 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028620 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052212 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022600 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029002 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4217 % Double Excitation Contribution (+/-): 0.2175 % / 1.3609 % ||T1||/||T2|| : 7.8967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.896197 | | 5 2 | 1 1 | 7 | | -0.378203 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044445 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.025222 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.045321 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.031761 | | 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.025844 | | 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.028480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025126 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456713 12.427793 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456713 12.427795 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.432650872278870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8347 % Double Excitation Contribution (+/-): 0.2274 % / 0.9379 % ||T1||/||T2|| : 9.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.980635 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028211 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.051360 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022398 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028490 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021590 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.028912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5180061872 14.0956653825 2 1.0076627548 27.4198983760 3 1.0245318912 27.8789309256 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.371357757312538 @@ 7 2 -107.881701189654223 @@ 7 3 -107.864832053337096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1125 % Double Excitation Contribution : 5.8875 % ||T1||/||T2|| : 3.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.959696 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.095529 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.147416 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194023 Printed all double excitations greater than 0.048528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2089 % Double Excitation Contribution : 6.7911 % ||T1||/||T2|| : 3.7047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.954132 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.096215 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.102918 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081437 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058498 | | 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.056130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193089 Printed all double excitations greater than 0.052120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9424 % Double Excitation Contribution : 6.0576 % ||T1||/||T2|| : 3.9381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.960007 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.060224 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.050809 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.069406 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059984 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.050540 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.057961 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.089624 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.053154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193848 Printed all double excitations greater than 0.049224 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= 1.024532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518006 14.095650 2 1.007663 27.419894 3 1.024537 27.879076 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.864826713154727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1125 % Double Excitation Contribution : 5.8875 % ||T1||/||T2|| : 3.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.959696 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.095529 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.147415 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194023 Printed all double excitations greater than 0.048528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2089 % Double Excitation Contribution : 6.7911 % ||T1||/||T2|| : 3.7047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.954141 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.096215 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.102919 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081437 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058499 | | 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.056130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193090 Printed all double excitations greater than 0.052119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9424 % Double Excitation Contribution : 6.0576 % ||T1||/||T2|| : 3.9380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.960012 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.060226 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | -0.050807 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.069407 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059986 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.050541 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.057961 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.089625 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.053154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193848 Printed all double excitations greater than 0.049224 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= 1.007663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518012 14.095815 2 1.007672 27.420148 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.881692022068052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1181 % Double Excitation Contribution : 5.8819 % ||T1||/||T2|| : 4.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.959727 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.095466 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.147334 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2158 % Double Excitation Contribution : 6.7842 % ||T1||/||T2|| : 3.7068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.954182 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.096148 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.102850 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.081388 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058461 | | 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.056104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.193097 Printed all double excitations greater than 0.052093 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518120 14.098757 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.518120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.518120 14.098757 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.371244157865206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2526 % Double Excitation Contribution : 5.7474 % ||T1||/||T2|| : 4.0496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.960441 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093839 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.145105 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.051819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047948 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 1.016134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4565007152 12.4220163544 2 0.9855166793 26.8172730048 3 1.0126148647 27.5546521412 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.432863229256355 @@ 7 2 -107.903847265228791 @@ 7 3 -107.876749079750255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8094 % Double Excitation Contribution (+/-): 0.2321 % / 0.9585 % ||T1||/||T2|| : 9.1100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.980479 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029031 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052252 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028643 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022613 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4196 % Double Excitation Contribution (+/-): 0.2179 % / 1.3625 % ||T1||/||T2|| : 7.8916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.896143 | | 5 3 | 1 1 | 8 | | -0.378275 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.025247 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.045360 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044484 | | 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.028495 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.031777 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.025856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9300 % Double Excitation Contribution (+/-): 0.2718 % / 1.7982 % ||T1||/||T2|| : 6.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.377263 | | 5 3 | 1 1 | 8 | | 0.910212 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.046005 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.034079 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037935 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.030830 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.029041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197919 Printed all double excitations greater than 0.028775 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= 1.012615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456498 12.421955 2 0.985514 26.817189 3 1.012614 27.554628 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.876749955987322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8094 % Double Excitation Contribution (+/-): 0.2321 % / 0.9585 % ||T1||/||T2|| : 9.1100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.980479 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029031 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052252 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028643 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022613 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4196 % Double Excitation Contribution (+/-): 0.2179 % / 1.3625 % ||T1||/||T2|| : 7.8915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.896168 | | 5 3 | 1 1 | 8 | | -0.378215 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.025247 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.045361 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044486 | | 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.028495 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.031779 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.025857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9300 % Double Excitation Contribution (+/-): 0.2718 % / 1.7982 % ||T1||/||T2|| : 6.8782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.377196 | | 5 3 | 1 1 | 8 | | 0.910240 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.046004 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.034080 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037935 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.030831 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.029042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197919 Printed all double excitations greater than 0.028775 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= 0.985514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456510 12.422275 2 0.985527 26.817545 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.903837266271253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8107 % Double Excitation Contribution (+/-): 0.2318 % / 0.9575 % ||T1||/||T2|| : 9.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.980488 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029002 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052212 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028620 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022600 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4217 % Double Excitation Contribution (+/-): 0.2175 % / 1.3609 % ||T1||/||T2|| : 7.8967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.896197 | | 5 3 | 1 1 | 8 | | -0.378203 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.025222 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.045321 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044445 | | 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.028480 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.031761 | | 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.025844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025126 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456713 12.427793 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456713 12.427795 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.432650872278870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8347 % Double Excitation Contribution (+/-): 0.2274 % / 0.9379 % ||T1||/||T2|| : 9.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.980635 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028490 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.051360 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028211 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022398 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021590 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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= 1.238756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6245549454 16.9950045796 2 0.6320487850 17.1989223274 3 1.1479977280 31.2386072483 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.264808999089524 @@ 8 2 -108.257315159516637 @@ 8 3 -107.741366216511182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9183 % Double Excitation Contribution : 2.0817 % ||T1||/||T2|| : 6.8583 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 | 6 | | -0.691254 | | 7 2 | 1 1 | 3 | | 0.691254 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006513 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006513 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006512 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006973 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006512 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006973 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.013239 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.010031 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008148 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011963 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018795 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013532 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.012005 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008311 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009355 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010011 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010011 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.012005 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008311 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.013239 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.010031 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018795 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008148 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011963 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013532 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009355 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007813 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009086 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007813 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009086 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009929 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009428 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008269 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008659 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022230 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005964 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005964 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015809 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022230 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.012432 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009863 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008400 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015809 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.008367 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005881 | | 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006673 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006298 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006091 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010690 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005856 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008958 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008958 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006091 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010690 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.020340 | | 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.006032 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.020340 | | 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.006032 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005856 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011095 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009929 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009428 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008269 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008659 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005964 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015809 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015809 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022230 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022230 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.012432 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009863 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005964 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008400 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005881 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.008367 | | 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006673 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006298 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006091 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010690 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005856 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010690 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008958 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008958 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006091 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.020340 | | 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.006032 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005856 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.020340 | | 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.006032 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011095 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.020423 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015132 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018612 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.010031 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006524 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.010006 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013532 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007882 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016063 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013366 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010240 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.013239 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.022041 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016328 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.015075 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015962 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009495 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.013239 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.020423 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.010031 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006524 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013532 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.015075 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009495 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.022041 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016328 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015132 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.010006 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007882 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016063 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010240 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018612 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015962 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.005771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3071 % Double Excitation Contribution : 3.6929 % ||T1||/||T2|| : 5.1068 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 | 6 | | 0.687266 | | 7 2 | 1 1 | 3 | | 0.687266 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081714 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196272 Printed all double excitations greater than 0.038434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0118 % Double Excitation Contribution : 99.9882 % ||T1||/||T2|| : 0.0109 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 | 6 | | -0.007222 | | 6 3 | 2 1 | 7 | | -0.002598 | | 7 2 | 1 1 | 3 | | 0.007222 | | 7 2 | 2 1 | 4 | | 0.002598 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.677493 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.677493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.002171 Printed all double excitations greater than 0.199988 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= 1.147998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624710 16.999231 2 0.632302 17.205818 3 1.150379 31.303407 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= 1.150379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.624707 16.999134 2 0.632296 17.205654 3 1.150319 31.301771 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.739045000276590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9218 % Double Excitation Contribution : 2.0782 % ||T1||/||T2|| : 6.8643 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 | 6 | | -0.691267 | | 7 2 | 1 1 | 3 | | 0.691267 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006508 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006508 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006510 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006974 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006510 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006974 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.013230 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.010025 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008152 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011968 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018796 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013526 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011999 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008313 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009351 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010012 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010012 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011999 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008313 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.013230 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.010025 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018796 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008152 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011968 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013526 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009351 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007813 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009088 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007813 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009088 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009919 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009424 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008250 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008656 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022217 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005963 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005963 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015801 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022217 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.012410 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009856 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008400 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015801 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.008352 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005879 | | 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006658 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006294 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006091 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010688 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005855 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008953 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008953 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006091 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010688 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.020332 | | 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.006031 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.020332 | | 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.006031 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005855 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011094 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009919 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009424 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008250 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008656 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005963 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015801 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015801 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022217 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022217 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.012410 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009856 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005963 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008400 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005879 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.008352 | | 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006658 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006294 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006091 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010688 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005855 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010688 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008953 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008953 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006091 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.020332 | | 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.006031 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005855 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.020332 | | 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.006031 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011094 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.020361 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015092 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018588 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.010025 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006525 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.010000 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013526 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007868 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016046 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013347 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010231 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.013230 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.021979 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016335 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.015018 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015940 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009508 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.013230 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.020361 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.010025 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006525 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013526 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.015018 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009508 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.021979 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016335 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015092 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.010000 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007868 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016046 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010231 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018588 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015940 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.005766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3302 % Double Excitation Contribution : 3.6698 % ||T1||/||T2|| : 5.1234 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 | 6 | | 0.687344 | | 7 2 | 1 1 | 3 | | 0.687344 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081148 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196296 Printed all double excitations greater than 0.038313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0117 % Double Excitation Contribution : 99.9883 % ||T1||/||T2|| : 0.0108 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 | 6 | | -0.007092 | | 6 3 | 2 1 | 7 | | -0.002848 | | 7 2 | 1 1 | 3 | | 0.007092 | | 7 2 | 2 1 | 4 | | 0.002848 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.677405 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.677405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.002162 Printed all double excitations greater than 0.199988 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.625456 17.019534 2 0.633461 17.237342 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.625455 17.019498 2 0.633459 17.237285 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.255905344954257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9388 % Double Excitation Contribution : 2.0612 % ||T1||/||T2|| : 6.8932 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 | 6 | | -0.691311 | | 7 2 | 1 1 | 3 | | 0.691311 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006484 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006484 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006504 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006979 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006504 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006979 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.013192 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.009983 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008178 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012001 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018798 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013494 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011978 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008326 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009342 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010014 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010014 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011978 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008326 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.013192 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.009983 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018798 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008178 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012001 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013494 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009342 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007809 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009102 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007809 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009102 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009891 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009407 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008161 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008653 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022169 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005963 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005963 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015760 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022169 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.012296 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009807 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008388 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015760 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.008272 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005868 | | 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006556 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006266 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006091 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010681 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005855 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008935 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008935 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006091 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010681 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.020295 | | 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.006022 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.020295 | | 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.006022 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005855 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011089 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009891 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009407 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008161 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008653 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005963 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015760 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015760 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022169 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022169 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.012296 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009807 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005963 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008388 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005868 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.008272 | | 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006556 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006266 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006091 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010681 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005855 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010681 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008935 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008935 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006091 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.020295 | | 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.006022 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005855 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.020295 | | 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.006022 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011089 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.019986 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.014839 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018501 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.009983 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006525 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.009961 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013494 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007826 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015975 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013270 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010213 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.013192 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.021651 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016373 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.014718 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015865 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009576 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.013192 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.019986 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.009983 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006525 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013494 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.014718 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009576 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.021651 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016373 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.014839 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.009961 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007826 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015975 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010213 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018501 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015865 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.005743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4321 % Double Excitation Contribution : 3.5679 % ||T1||/||T2|| : 5.1988 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 | 6 | | 0.687696 | | 7 2 | 1 1 | 3 | | 0.687696 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078646 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037778 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.625455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.625464 17.019745 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.263899801412791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9388 % Double Excitation Contribution : 2.0612 % ||T1||/||T2|| : 6.8932 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 | 6 | | -0.691311 | | 7 2 | 1 1 | 3 | | 0.691311 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006484 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006484 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006504 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006979 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006504 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006979 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.013192 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.009983 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.008178 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012001 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.018798 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013494 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011978 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.008326 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.009342 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.010014 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.010014 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011978 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.008326 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.013192 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.009983 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.018798 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.008178 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012001 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013494 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.009342 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.007809 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.009102 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.007809 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.009102 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009891 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009407 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008161 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.008653 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022169 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | 0.005963 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | 0.005963 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.015760 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022169 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.012296 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.009807 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.008388 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.015760 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | -0.008272 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005868 | | 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | -0.006556 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006266 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006091 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | 0.010681 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.005855 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008935 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008935 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006091 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | 0.010681 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.020295 | | 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | 0.006022 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.020295 | | 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | -0.006022 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.005855 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.011089 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009891 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009407 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008161 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.008653 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | 0.005963 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.015760 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.015760 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022169 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022169 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.012296 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.009807 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | -0.005963 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.008388 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005868 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | 0.008272 | | 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | 0.006556 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006266 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006091 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | 0.010681 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.005855 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | -0.010681 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008935 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008935 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006091 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.020295 | | 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | 0.006022 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.005855 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.020295 | | 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | 0.006022 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.011089 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.019986 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.014839 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.018501 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.009983 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006525 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | -0.009961 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.013494 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007826 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015975 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013270 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.010213 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.013192 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.021651 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016373 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.014718 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015865 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009576 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.013192 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.019986 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.009983 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006525 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.013494 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.014718 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009576 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.021651 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016373 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.014839 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | 0.009961 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007826 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015975 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.010213 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.018501 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015865 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.005743 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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= 1.060605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5863174656 15.9545098265 2 0.6154424329 16.7470404998 3 0.9869182638 26.8554120607 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.303046478856132 @@ 8 2 -108.273921511629169 @@ 8 3 -107.902445680669288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4330 % Double Excitation Contribution (+/-): 0.1054 % / 0.4616 % ||T1||/||T2|| : 13.2426 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 | 6 | | 0.693302 | | 7 2 | 1 1 | 3 | | 0.693302 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003398 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003398 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003394 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003644 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003394 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003644 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004434 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005508 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004631 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007350 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003836 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005717 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004855 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003330 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004855 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003836 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004434 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008098 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004631 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003755 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007350 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005508 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003913 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005717 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004129 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004740 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004129 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004740 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004989 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004641 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004052 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004473 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011441 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003207 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003300 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006176 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003104 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006300 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004816 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003119 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003509 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004211 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007943 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004764 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003119 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003060 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003912 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003024 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003574 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003115 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003988 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004520 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003519 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005401 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003612 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007095 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003560 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003874 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005624 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010932 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004059 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005221 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009906 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003122 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005236 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003559 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004989 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004641 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004052 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004473 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003207 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007943 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006176 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003104 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011441 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006300 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004816 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003300 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003119 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003509 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004211 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003119 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004764 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003060 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003912 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003574 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005401 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003559 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004520 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005624 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010932 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004059 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005221 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003519 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003874 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003612 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007095 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009906 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003024 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003115 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003988 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003560 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003122 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005236 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005389 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009636 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006986 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009265 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004705 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003225 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005001 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003209 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005004 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006741 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003831 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003970 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005128 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008165 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006683 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005343 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004622 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006847 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011708 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005943 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007238 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005361 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004619 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004705 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004622 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006847 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005389 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009636 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003225 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005001 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003209 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006741 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008098 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007238 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003755 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004619 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011708 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005943 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006986 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005004 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003831 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003970 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005128 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008165 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005343 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003913 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009265 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003330 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005361 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.003012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9083 % Double Excitation Contribution (+/-): 0.1342 % / 0.9575 % ||T1||/||T2|| : 9.5185 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 | 6 | | 0.694374 | | 7 2 | 1 1 | 3 | | -0.694374 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041883 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3672 % Double Excitation Contribution (+/-): 0.4965 % / 98.1363 % ||T1||/||T2|| : 0.1177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.081332 | | 8 1 | 1 2 | 2 | | -0.083799 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.682760 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.682760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.023386 Printed all double excitations greater than 0.198628 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.986918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586406 15.956926 2 0.615624 16.751991 3 0.988354 26.894494 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.988354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586405 15.956893 2 0.615622 16.751932 3 0.988328 26.893763 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.901036318752602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4339 % Double Excitation Contribution (+/-): 0.1052 % / 0.4610 % ||T1||/||T2|| : 13.2526 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 | 6 | | 0.693305 | | 7 2 | 1 1 | 3 | | 0.693305 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003396 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003396 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003393 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003644 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003393 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003644 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004431 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005509 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004629 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007349 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003837 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005714 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004855 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003331 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004855 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003837 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004431 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008080 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004629 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003750 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007349 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005509 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003907 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005714 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004128 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004741 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004128 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004741 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004985 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004639 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004046 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004472 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011436 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003203 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003300 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006172 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003104 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006293 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004814 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003117 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003508 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004211 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007941 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004760 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003118 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003058 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003912 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003024 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003574 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003115 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003987 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004517 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003516 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005400 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003610 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007092 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003559 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003872 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005608 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010917 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004054 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005218 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009903 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003122 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005235 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003558 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004985 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004639 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004046 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004472 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003203 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007941 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006172 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003104 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011436 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006293 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004814 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003300 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003117 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003508 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004211 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003118 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004760 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003058 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003912 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003574 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005400 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003558 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004517 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005608 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010917 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004054 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005218 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003516 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003872 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003610 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007092 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009903 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003024 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003115 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003987 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003559 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003122 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005235 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005372 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009617 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006976 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009256 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004697 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003225 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004999 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003210 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005002 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006739 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003825 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003964 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005124 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008159 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006675 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005341 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004621 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006844 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011687 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005945 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007220 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005354 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004622 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004697 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004621 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006844 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005372 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009617 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003225 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004999 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003210 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006739 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008080 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007220 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003750 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004622 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011687 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005945 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006976 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005002 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003825 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003964 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005124 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008159 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005341 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003907 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009256 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003331 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005354 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.003010 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9133 % Double Excitation Contribution (+/-): 0.1340 % / 0.9527 % ||T1||/||T2|| : 9.5406 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 | 6 | | 0.694389 | | 7 2 | 1 1 | 3 | | -0.694389 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041663 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3731 % Double Excitation Contribution (+/-): 0.4953 % / 98.1317 % ||T1||/||T2|| : 0.1180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.081548 | | 8 1 | 1 2 | 2 | | -0.083935 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.682717 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.682717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.023436 Printed all double excitations greater than 0.198622 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586802 15.967690 2 0.616426 16.773807 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.616426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586801 15.967675 2 0.616425 16.773781 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.272938819840775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4378 % Double Excitation Contribution (+/-): 0.1042 % / 0.4579 % ||T1||/||T2|| : 13.2998 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 | 6 | | 0.693305 | | 7 2 | 1 1 | 3 | | 0.693305 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003389 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003389 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003390 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003645 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003390 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003645 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004425 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005516 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004622 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007347 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003841 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005701 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004854 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003333 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004854 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003841 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004425 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007994 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004622 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003729 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007347 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005516 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003887 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005701 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004126 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004744 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004126 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004744 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004978 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004633 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004017 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004471 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011416 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003186 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003296 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006161 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003102 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006256 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004798 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003105 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003505 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004209 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007925 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004735 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003110 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003049 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003916 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003022 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003574 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003117 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003987 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004510 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003499 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005396 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003600 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007073 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003554 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003868 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005534 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010832 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004032 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005200 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009887 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003123 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005232 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003555 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004978 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004633 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004017 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004471 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003186 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007925 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006161 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003102 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011416 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006256 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004798 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003296 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003105 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003505 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004209 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003110 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004735 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003049 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003916 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003574 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005396 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003555 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004510 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005534 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010832 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004032 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005200 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003499 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003868 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003600 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007073 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009887 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003022 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003117 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003987 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003554 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003123 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005232 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005281 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009507 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006907 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009224 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004671 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003224 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004984 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003211 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004990 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006727 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003809 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003948 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005105 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008135 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006647 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005337 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004617 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006830 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011582 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005957 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007130 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005333 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004635 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004671 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004617 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006830 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005281 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009507 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003224 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004984 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003211 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006727 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007994 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007130 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003729 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004635 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011582 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005957 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006907 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004990 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003809 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003948 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005105 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008135 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005337 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003887 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009224 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003333 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005333 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.002999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9351 % Double Excitation Contribution (+/-): 0.1327 % / 0.9322 % ||T1||/||T2|| : 9.6386 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 | 6 | | 0.694456 | | 7 2 | 1 1 | 3 | | -0.694456 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040725 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020639 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.586801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.586822 15.968234 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.302542113447032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4378 % Double Excitation Contribution (+/-): 0.1042 % / 0.4579 % ||T1||/||T2|| : 13.2998 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 | 6 | | 0.693305 | | 7 2 | 1 1 | 3 | | 0.693305 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003389 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003389 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003390 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003645 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003390 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003645 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004425 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005516 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004622 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007347 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003841 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.005701 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004854 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003333 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004854 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003841 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004425 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007994 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004622 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003729 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007347 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005516 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003887 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.005701 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004126 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004744 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004126 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004744 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004978 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004633 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004017 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004471 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011416 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003186 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003296 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006161 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003102 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006256 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004798 | | 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003105 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003505 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004209 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007925 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004735 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003110 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003049 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003916 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003022 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003574 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003117 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003987 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004510 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003499 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005396 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003600 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007073 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003554 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003868 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005534 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010832 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004032 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005200 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009887 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003123 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005232 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003555 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004978 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004633 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004017 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004471 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003186 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007925 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006161 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003102 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011416 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006256 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004798 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003296 | | 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003105 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003505 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004209 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003110 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004735 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003049 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003916 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003574 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005396 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003555 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004510 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005534 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010832 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004032 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005200 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003499 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003868 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003600 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007073 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009887 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003022 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003117 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003987 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003554 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003123 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005232 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005281 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009507 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006907 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009224 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004671 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003224 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004984 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.003211 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004990 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006727 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003809 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003948 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005105 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008135 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006647 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005337 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004617 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006830 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011582 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005957 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007130 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005333 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004635 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004671 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004617 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006830 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005281 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009507 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003224 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004984 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.003211 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006727 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007994 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007130 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003729 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004635 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011582 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005957 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006907 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004990 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003809 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003948 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005105 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008135 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005337 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003887 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009224 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003333 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005333 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.002999 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6210731266 Total MP2 energy: -108.8693906004 Total CC2 energy: -108.8707122391 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9353754 | 25.45286 | 205291.164 | 96.91 | | ^1Ag | 2 | 0.9825502 | 26.73655 | 215644.831 | 95.71 | | ^1Ag | 3 | 1.0993920 | 29.91598 | 241288.657 | 96.11 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8441404 | 22.97023 | 185267.400 | 99.50 | | ^3Ag | 2 | 0.9595168 | 26.10978 | 210589.602 | 98.73 | | ^3Ag | 3 | 1.0139909 | 27.59210 | 222545.284 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6170118 | 16.78975 | 135418.446 | 96.14 | | ^1B3u | 2 | 0.9691100 | 26.37082 | 212695.054 | 96.86 | | ^1B3u | 3 | 1.1170081 | 30.39534 | 245154.935 | 97.87 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5087368 | 13.84343 | 111654.829 | 99.16 | | ^3B3u | 2 | 0.9415793 | 25.62168 | 206652.773 | 99.08 | | ^3B3u | 3 | 1.0862181 | 29.55750 | 238397.308 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6170118 | 16.78975 | 135418.446 | 96.14 | | ^1B2u | 2 | 0.9691100 | 26.37082 | 212695.054 | 96.86 | | ^1B2u | 3 | 1.1170081 | 30.39534 | 245154.935 | 97.87 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5087368 | 13.84343 | 111654.829 | 99.16 | | ^3B2u | 2 | 0.9415793 | 25.62168 | 206652.773 | 99.08 | | ^3B2u | 3 | 1.0862181 | 29.55750 | 238397.308 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1002043 | 29.93808 | 241466.920 | 98.01 | | ^1B1g | 2 | 1.1034184 | 30.02554 | 242172.338 | 98.15 | | ^1B1g | 3 | 1.7896988 | 48.70018 | 392793.470 | 88.38 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0758076 | 29.27421 | 236112.466 | 99.49 | | ^3B1g | 2 | 1.1043908 | 30.05200 | 242385.761 | 99.42 | | ^3B1g | 3 | 1.7825312 | 48.50514 | 391220.369 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6436235 | 17.51389 | 141259.028 | 98.23 | | ^1B1u | 2 | 0.8168945 | 22.22883 | 179287.618 | 97.73 | | ^1B1u | 3 | 0.8801509 | 23.95012 | 193170.795 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5485826 | 14.92769 | 120399.959 | 99.62 | | ^3B1u | 2 | 0.5916926 | 16.10077 | 129861.511 | 99.59 | | ^3B1u | 3 | 0.8154108 | 22.18846 | 178961.988 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5220415 | 14.20547 | 114574.870 | 96.72 | | ^1B2g | 2 | 1.0138589 | 27.58850 | 222516.298 | 96.67 | | ^1B2g | 3 | 1.0393489 | 28.28212 | 228110.724 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4591269 | 12.49348 | 100766.713 | 99.21 | | ^3B2g | 2 | 0.9921750 | 26.99846 | 217757.251 | 99.11 | | ^3B2g | 3 | 1.0268749 | 27.94269 | 225372.998 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5220415 | 14.20547 | 114574.870 | 96.72 | | ^1B3g | 2 | 1.0138589 | 27.58850 | 222516.298 | 96.67 | | ^1B3g | 3 | 1.0393489 | 28.28212 | 228110.724 | 97.04 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4591269 | 12.49348 | 100766.713 | 99.21 | | ^3B3g | 2 | 0.9921750 | 26.99846 | 217757.251 | 99.11 | | ^3B3g | 3 | 1.0268749 | 27.94269 | 225372.998 | 99.07 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6302582 | 17.15020 | 138325.678 | 98.58 | | ^1Au | 2 | 0.6436236 | 17.51389 | 141259.061 | 98.23 | | ^1Au | 3 | 1.4101262 | 38.37149 | 309486.936 | 96.24 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5916936 | 16.10080 | 129861.744 | 99.59 | | ^3Au | 2 | 0.6281584 | 17.09306 | 137864.831 | 99.45 | | ^3Au | 3 | 1.3866647 | 37.73307 | 304337.719 | 98.96 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.9353368611 2 ^1Ag -107.8881620857 3 ^1Ag -107.7713202156 1 ^3Ag -108.0265718451 2 ^3Ag -107.9111954030 3 ^3Ag -107.8567213064 1 ^1B3u -108.2537003935 2 ^1B3u -107.9016022570 3 ^1B3u -107.7537041577 1 ^3B3u -108.3619754023 2 ^3B3u -107.9291329177 3 ^3B3u -107.7844941693 1 ^1B2u -108.2537003935 2 ^1B2u -107.9016022570 3 ^1B2u -107.7537041577 1 ^3B2u -108.3619754023 2 ^3B2u -107.9291329177 3 ^3B2u -107.7844941693 1 ^1B1g -107.7705079875 2 ^1B1g -107.7672938667 3 ^1B1g -107.0810134871 1 ^3B1g -107.7949046756 2 ^3B1g -107.7663214414 3 ^3B1g -107.0881810616 1 ^1B1u -108.2270887424 2 ^1B1u -108.0538177370 3 ^1B1u -107.9905613294 1 ^3B1u -108.3221296579 2 ^3B1u -108.2790196539 3 ^3B1u -108.0553014150 1 ^1B2g -108.3486707148 2 ^1B2g -107.8568533782 3 ^1B2g -107.8313632979 1 ^3B2g -108.4115853099 2 ^3B2g -107.8785371901 3 ^3B2g -107.8438372925 1 ^1B3g -108.3486707148 2 ^1B3g -107.8568533782 3 ^1B3g -107.8313632979 1 ^3B3g -108.4115853099 2 ^3B3g -107.8785371901 3 ^3B3g -107.8438372925 1 ^1Au -108.2404540711 2 ^1Au -108.2270885926 3 ^1Au -107.4605859914 1 ^3Au -108.2790185897 2 ^3Au -108.2425538440 3 ^3Au -107.4840475503 Total SCF energy: -108.6210731266 Total RSTAR energy: -108.8707122391 Total CCSD energy: -108.8828421414 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9276865 | 25.24363 | 203603.644 | 94.65 | | ^1Ag | 2 | 0.9809909 | 26.69412 | 215302.615 | 93.91 | | ^1Ag | 3 | 1.0786365 | 29.35119 | 236733.340 | 49.87 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8407035 | 22.87671 | 184513.091 | 99.20 | | ^3Ag | 2 | 0.9573829 | 26.05171 | 210121.247 | 98.56 | | ^3Ag | 3 | 1.0145830 | 27.60821 | 222675.235 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6071332 | 16.52094 | 133250.342 | 93.10 | | ^1B3u | 2 | 0.9619290 | 26.17542 | 211119.014 | 95.00 | | ^1B3u | 3 | 1.1077929 | 30.14458 | 243132.445 | 96.25 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5051078 | 13.74468 | 110858.344 | 98.83 | | ^3B3u | 2 | 0.9348660 | 25.43900 | 205179.368 | 98.67 | | ^3B3u | 3 | 1.0779823 | 29.33339 | 236589.770 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6071332 | 16.52094 | 133250.342 | 93.10 | | ^1B2u | 2 | 0.9619290 | 26.17542 | 211119.014 | 95.00 | | ^1B2u | 3 | 1.1077929 | 30.14458 | 243132.445 | 96.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5051078 | 13.74468 | 110858.344 | 98.83 | | ^3B2u | 2 | 0.9348660 | 25.43900 | 205179.368 | 98.67 | | ^3B2u | 3 | 1.0779823 | 29.33339 | 236589.770 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0527776 | 28.64754 | 231057.973 | 0.48 | | ^1B1g | 2 | 1.0862015 | 29.55705 | 238393.682 | 95.94 | | ^1B1g | 3 | 1.0893124 | 29.64170 | 239076.442 | 96.14 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0238809 | 27.86122 | 224715.874 | 0.03 | | ^3B1g | 2 | 1.0638260 | 28.94818 | 233482.809 | 99.01 | | ^3B1g | 3 | 1.0897367 | 29.65324 | 239169.553 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6368374 | 17.32923 | 139769.656 | 96.88 | | ^1B1u | 2 | 0.8143872 | 22.16060 | 178737.324 | 96.56 | | ^1B1u | 3 | 0.8785045 | 23.90532 | 192809.446 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5423477 | 14.75803 | 119031.565 | 99.50 | | ^3B1u | 2 | 0.5879711 | 15.99951 | 129044.742 | 99.47 | | ^3B1u | 3 | 0.8120120 | 22.09597 | 178216.028 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5181544 | 14.09970 | 113721.756 | 95.07 | | ^1B2g | 2 | 1.0077717 | 27.42286 | 221180.325 | 94.53 | | ^1B2g | 3 | 1.0289120 | 27.99812 | 225820.069 | 95.06 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4569041 | 12.43299 | 100278.859 | 98.98 | | ^3B2g | 2 | 0.9859635 | 26.82943 | 216393.974 | 98.68 | | ^3B2g | 3 | 1.0161336 | 27.65040 | 223015.552 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5181544 | 14.09970 | 113721.756 | 95.07 | | ^1B3g | 2 | 1.0077717 | 27.42286 | 221180.325 | 94.53 | | ^1B3g | 3 | 1.0289120 | 27.99812 | 225820.069 | 95.06 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4569041 | 12.43299 | 100278.859 | 98.98 | | ^3B3g | 2 | 0.9859635 | 26.82943 | 216393.974 | 98.68 | | ^3B3g | 3 | 1.0161336 | 27.65040 | 223015.552 | 98.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6275925 | 17.07766 | 137740.624 | 98.05 | | ^1Au | 2 | 0.6368374 | 17.32923 | 139769.647 | 96.88 | | ^1Au | 3 | 1.2387558 | 33.70826 | 271875.461 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5879691 | 15.99945 | 129044.296 | 99.47 | | ^3Au | 2 | 0.6199690 | 16.87022 | 136067.475 | 99.08 | | ^3Au | 3 | 1.0606050 | 28.86053 | 232775.899 | 1.75 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.9551556728 2 ^1Ag -107.9018512393 3 ^1Ag -107.8042056697 1 ^3Ag -108.0421386337 2 ^3Ag -107.9254592891 3 ^3Ag -107.8682591074 1 ^1B3u -108.2757089046 2 ^1B3u -107.9209131250 3 ^1B3u -107.7750491999 1 ^3B3u -108.3777343574 2 ^3B3u -107.9479761439 3 ^3B3u -107.8048598206 1 ^1B2u -108.2757089046 2 ^1B2u -107.9209131250 3 ^1B2u -107.7750491999 1 ^3B2u -108.3777343574 2 ^3B2u -107.9479761439 3 ^3B2u -107.8048598206 1 ^1B1g -107.8300645453 2 ^1B1g -107.7966405920 3 ^1B1g -107.7935297089 1 ^3B1g -107.8589612727 2 ^3B1g -107.8190161763 3 ^3B1g -107.7931054665 1 ^1B1u -108.2460047240 2 ^1B1u -108.0684549640 3 ^1B1u -108.0043376587 1 ^3B1u -108.3404944189 2 ^3B1u -108.2948710308 3 ^3B1u -108.0708301639 1 ^1B2g -108.3646876920 2 ^1B2g -107.8750704215 3 ^1B2g -107.8539301903 1 ^3B2g -108.4259380362 2 ^3B2g -107.8968786403 3 ^3B2g -107.8667085122 1 ^1B3g -108.3646876920 2 ^1B3g -107.8750704215 3 ^1B3g -107.8539301903 1 ^3B3g -108.4259380362 2 ^3B3g -107.8968786403 3 ^3B3g -107.8667085122 1 ^1Au -108.2552496746 2 ^1Au -108.2460047658 3 ^1Au -107.6440863828 1 ^3Au -108.2948730607 2 ^3Au -108.2628731029 3 ^3Au -107.8222370976 Total SCF energy: -108.6210731266 Total RSTAR energy: -108.8828421414 Total CC3 energy: -108.8893639445 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9263043 | 25.20602 | 203300.299 | 92.70 | | ^1Ag | 2 | 0.9790873 | 26.64232 | 214884.813 | 88.51 | | ^1Ag | 3 | 1.0123450 | 27.54731 | 222184.041 | 20.79 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8402223 | 22.86361 | 184407.470 | 99.08 | | ^3Ag | 2 | 0.9580109 | 26.06880 | 210259.083 | 98.26 | | ^3Ag | 3 | 1.0131772 | 27.56996 | 222366.699 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6061048 | 16.49295 | 133024.636 | 91.61 | | ^1B3u | 2 | 0.9612291 | 26.15637 | 210965.392 | 93.79 | | ^1B3u | 3 | 1.1026374 | 30.00429 | 242000.934 | 94.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5055027 | 13.75543 | 110945.009 | 98.64 | | ^3B3u | 2 | 0.9346954 | 25.43436 | 205141.931 | 98.38 | | ^3B3u | 3 | 1.0646098 | 28.96951 | 233654.838 | 6.79 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6061048 | 16.49295 | 133024.636 | 91.61 | | ^1B2u | 2 | 0.9612291 | 26.15637 | 210965.392 | 93.79 | | ^1B2u | 3 | 1.1026374 | 30.00429 | 242000.934 | 94.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5055027 | 13.75543 | 110945.009 | 98.64 | | ^3B2u | 2 | 0.9346954 | 25.43436 | 205141.931 | 98.38 | | ^3B2u | 3 | 1.0646098 | 28.96951 | 233654.838 | 6.79 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9763531 | 26.56792 | 214284.735 | 0.35 | | ^1B1g | 2 | 1.0829224 | 29.46782 | 237673.992 | 95.39 | | ^1B1g | 3 | 1.0859319 | 29.54971 | 238334.498 | 95.50 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9460236 | 25.74261 | 207628.172 | 0.01 | | ^3B1g | 2 | 1.0607488 | 28.86444 | 232807.460 | 98.83 | | ^3B1g | 3 | 1.0863497 | 29.56108 | 238426.208 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6334584 | 17.23728 | 139028.040 | 96.43 | | ^1B1u | 2 | 0.8061908 | 21.93757 | 176938.420 | 95.99 | | ^1B1u | 3 | 0.8762488 | 23.84394 | 192314.371 | 94.24 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5419952 | 14.74844 | 118954.192 | 99.47 | | ^3B1u | 2 | 0.5868306 | 15.96847 | 128794.430 | 99.44 | | ^3B1u | 3 | 0.8109219 | 22.06631 | 177976.773 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5181198 | 14.09876 | 113714.148 | 94.25 | | ^1B2g | 2 | 1.0076719 | 27.42015 | 221158.422 | 93.22 | | ^1B2g | 3 | 1.0245372 | 27.87908 | 224859.929 | 93.94 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4567131 | 12.42779 | 100236.932 | 98.83 | | ^3B2g | 2 | 0.9855267 | 26.81755 | 216298.102 | 98.42 | | ^3B2g | 3 | 1.0126140 | 27.55463 | 222243.080 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5181198 | 14.09876 | 113714.148 | 94.25 | | ^1B3g | 2 | 1.0076719 | 27.42015 | 221158.422 | 93.22 | | ^1B3g | 3 | 1.0245372 | 27.87908 | 224859.929 | 93.94 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4567131 | 12.42779 | 100236.932 | 98.83 | | ^3B3g | 2 | 0.9855267 | 26.81755 | 216298.102 | 98.42 | | ^3B3g | 3 | 1.0126140 | 27.55463 | 222243.080 | 97.93 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6254641 | 17.01975 | 137273.511 | 97.94 | | ^1Au | 2 | 0.6334586 | 17.23729 | 139028.091 | 96.43 | | ^1Au | 3 | 1.1503189 | 31.30177 | 252465.824 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5868218 | 15.96823 | 128792.504 | 99.44 | | ^3Au | 2 | 0.6164251 | 16.77378 | 135289.676 | 98.94 | | ^3Au | 3 | 0.9883276 | 26.89376 | 216912.839 | 1.37 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.9630596187 2 ^1Ag -107.9102766867 3 ^1Ag -107.8770189546 1 ^3Ag -108.0491416794 2 ^3Ag -107.9313530630 3 ^3Ag -107.8761867073 1 ^1B3u -108.2832590988 2 ^1B3u -107.9281348842 3 ^1B3u -107.7867265480 1 ^3B3u -108.3838612832 2 ^3B3u -107.9546685217 3 ^3B3u -107.8247541585 1 ^1B2u -108.2832590988 2 ^1B2u -107.9281348842 3 ^1B2u -107.7867265480 1 ^3B2u -108.3838612832 2 ^3B2u -107.9546685217 3 ^3B2u -107.8247541585 1 ^1B1g -107.9130108454 2 ^1B1g -107.8064415461 3 ^1B1g -107.8034320590 1 ^3B1g -107.9433403764 2 ^3B1g -107.8286150987 3 ^3B1g -107.8030141983 1 ^1B1u -108.2559055803 2 ^1B1u -108.0831731755 3 ^1B1u -108.0131151877 1 ^3B1u -108.3473687595 2 ^3B1u -108.3025333362 3 ^3B1u -108.0784420923 1 ^1B2g -108.3712441579 2 ^1B2g -107.8816920221 3 ^1B2g -107.8648267132 1 ^3B2g -108.4326508723 2 ^3B2g -107.9038372663 3 ^3B2g -107.8767499560 1 ^1B3g -108.3712441579 2 ^1B3g -107.8816920221 3 ^1B3g -107.8648267132 1 ^3B3g -108.4326508723 2 ^3B3g -107.9038372663 3 ^3B3g -107.8767499560 1 ^1Au -108.2638998014 2 ^1Au -108.2559053450 3 ^1Au -107.7390450003 1 ^3Au -108.3025421134 2 ^3Au -108.2729388198 3 ^3Au -107.9010363188 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1030.035 190.041 Date and time (Linux) : Wed Oct 9 09:08:46 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 10 seconds Total wall time used in DALTON: 3 minutes 10 seconds Date and time (Linux) : Wed Oct 9 09:08:46 2019 Host name : nazare077.cluster