************************************************************************ *************** 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 09:37:23 2019 Host name : nazare089.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.60000000 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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 ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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: F _2 F _1 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.830468 0.000000 1.000000 0.000000 IC 3.830468 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 131936.62 MHz ( 4.400932 cm-1) @ Nuclear repulsion energy : 67.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F 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: 0.06 seconds Total wall time used in HERMIT: 0.04 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 -26.603910 -2.313174 -0.553346 Huckel EHT eigenvalues for symmetry : 2 -1.010357 Huckel EHT eigenvalues for symmetry : 3 -1.010357 Huckel EHT eigenvalues for symmetry : 5 -26.486882 -1.226376 -0.186712 Huckel EHT eigenvalues for symmetry : 6 -0.449643 Huckel EHT eigenvalues for symmetry : 7 -0.449643 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:37:23 2019 Host name : nazare089.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 18 @ 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 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 -193.705287033 6.95D+00 -1.94D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.932031 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -195.144075902 1.72D+00 -1.44D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.919330 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -195.265535650 6.70D-01 -1.21D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.939080 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -195.279997630 6.89D-02 -1.45D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.933327 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -195.280357991 1.08D-02 -3.60D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.933635 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -195.280364005 8.24D-04 -6.01D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.933574 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -195.280364042 1.27D-04 -3.78D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.933579 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -195.280364043 5.42D-06 -4.95D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.933578 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -195.280364043 4.47D-07 -1.53D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -195.280364042873 4.47D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.55794068 -3.03557117 -1.15262861 1.08406755 1.50596727 3.11704581 5.05302696 7.62951039 2 B3u -1.52970384 1.05616097 3.89099490 3 B2u -1.52970384 1.05616097 3.89099490 4 B1g 3.11704581 5 B1u -26.51411865 -1.19998141 0.87162560 2.59008147 3.33907346 4.60295559 8.13972805 9.39577271 6 B2g -0.18291337 1.56808938 6.15858698 7 B3g -0.18291337 1.56808938 6.15858698 8 Au 4.60295559 E(LUMO) : 0.87162560 au (symmetry 5) - E(HOMO) : -0.18291337 au (symmetry 7) ------------------------------------------ gap : 1.05453897 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -195.280364042873 @ Nuclear repulsion: 67.500000000000 @ Electronic energy: -262.780364042873 @ Final gradient norm: 0.000000446746 Date and time (Linux) : Wed Oct 9 09:37:23 2019 Host name : nazare089.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 F :s 0.7054 -0.0632 0.0168 -0.1142 0.3458 0.0000 -0.3836 2 F :s 0.0058 0.6108 0.2850 -0.4094 1.4887 0.0000 -0.7465 3 F :s -0.0011 -0.2322 0.1878 0.1052 -1.8679 -0.0000 0.8358 4 F :pz -0.0074 -0.4595 0.6685 0.4276 0.4520 -0.0000 0.2044 5 F :pz 0.0045 0.2035 -0.1732 -1.4252 -0.2636 0.0000 -0.7681 6 F :dxx -0.0017 -0.0144 0.0122 -0.0017 0.0879 -0.3093 -0.3624 7 F :dyy -0.0017 -0.0144 0.0122 -0.0017 0.0879 0.3093 -0.3624 8 F :dzz 0.0005 0.0332 -0.0315 -0.0206 0.1282 -0.0000 0.4101 Orbital 8 1 F :s 0.7358 2 F :s 3.8097 3 F :s -1.6068 5 F :pz 0.1073 6 F :dxx -0.4789 7 F :dyy -0.4789 8 F :dzz -0.8585 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7323 -0.7042 0.5097 2 F :px -0.2024 0.9319 -0.3435 3 F :dxz -0.0532 0.0698 0.6249 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7323 -0.7042 0.5097 2 F :py -0.2024 0.9319 -0.3435 3 F :dyz -0.0532 0.0698 0.6249 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6185 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7132 -0.0079 -0.0708 0.4520 -0.4895 0.0000 1.0022 2 F :s 0.0201 0.5962 0.1306 1.4680 -2.1546 0.0000 4.2410 3 F :s -0.0098 0.2659 6.6077 -8.2500 9.2050 -0.0000 0.6847 4 F :pz -0.0141 0.3738 0.1168 0.9499 0.2649 0.0000 -2.2770 5 F :pz 0.0064 -0.1202 -3.0869 1.8246 -2.8276 0.0000 0.0567 6 F :dxx -0.0013 0.0068 -0.0210 -0.0046 -0.1893 -0.4247 -0.5588 7 F :dyy -0.0013 0.0068 -0.0210 -0.0046 -0.1893 0.4247 -0.5588 8 F :dzz 0.0013 -0.0136 -0.0072 0.1948 0.1945 -0.0000 0.2965 Orbital 8 1 F :s -0.7627 2 F :s -1.0216 3 F :s 6.7027 4 F :pz 1.8164 5 F :pz -2.5579 6 F :dxx -0.5035 7 F :dyy -0.5035 8 F :dzz -0.9442 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7937 -0.9618 -1.0834 2 F :px 0.4001 1.9346 0.0197 3 F :dxz 0.0197 -0.0973 1.3384 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7937 -0.9618 -1.0834 2 F :py 0.4001 1.9346 0.0197 3 F :dyz 0.0197 -0.0973 1.3384 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.8494 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:37:23 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -195.6113551465004150 Iter. 1: Coupled cluster CC2 energy : -195.6112543586811796 Iter. 2: Coupled cluster CC2 energy : -195.6122846024729824 Iter. 3: Coupled cluster CC2 energy : -195.6123715141544608 Iter. 4: Coupled cluster CC2 energy : -195.6123688395631746 Iter. 5: Coupled cluster CC2 energy : -195.6123689596072097 Iter. 6: Coupled cluster CC2 energy : -195.6123689705669619 Iter. 7: Coupled cluster CC2 energy : -195.6123689657590603 CC2 energy converged to within 0.10D-07 is -195.612368965759 Final 2-norm of the CC vector function: 4.67471687D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.2803640429 Total MP2 energy: -195.6113551465 Total CC2 energy: -195.6123689658 +--------------------------------------------+ ! 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: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2461326512 33.9089943474 2 1.4184905018 38.5990900437 3 1.6170502370 44.0021752845 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.366236314595994 @@ 1 2 -194.193878463920413 @@ 1 3 -193.995318728805927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1884 % Double Excitation Contribution : 0.8116 % ||T1||/||T2|| : 11.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.703231 | | 7 7 | 1 1 | 34 | | 0.703231 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | -0.005084 | | 6 1 6 1 | 1 2 1 3 | 32 12 | 508 | -0.007007 | | 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | 0.005084 | | 7 1 7 1 | 1 2 1 3 | 34 12 | 573 | 0.007007 | | 6 2 6 2 | 1 1 1 1 | 32 16 | 512 | 0.008279 | | 6 2 6 2 | 2 1 1 1 | 33 16 | 544 | -0.004651 | | 7 2 7 2 | 1 1 1 1 | 34 16 | 577 | -0.004477 | | 7 2 7 2 | 2 1 1 1 | 35 16 | 611 | 0.004185 | | 6 3 6 3 | 1 1 1 1 | 32 18 | 514 | 0.004477 | | 6 3 6 3 | 2 1 1 1 | 33 18 | 546 | -0.004185 | | 7 3 7 3 | 1 1 1 1 | 34 18 | 579 | -0.008279 | | 7 3 7 3 | 2 1 1 1 | 35 18 | 613 | 0.004651 | | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.008743 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.008743 | | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.016614 | | 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | -0.006778 | | 7 6 7 6 | 2 1 1 1 | 35 32 | 627 | 0.004736 | | 7 6 7 6 | 1 2 1 1 | 34 33 | 594 | -0.004736 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.016614 | | 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | 0.006778 | | 6 2 5 1 | 1 1 2 3 | 15 5 | 740 | -0.003808 | | 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | -0.008711 | | 5 2 6 1 | 1 1 1 3 | 17 5 | 771 | -0.005214 | | 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | -0.004530 | | 5 2 6 1 | 3 2 1 3 | 19 6 | 807 | 0.003635 | | 6 1 5 2 | 1 1 2 1 | 15 7 | 742 | -0.004063 | | 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | 0.008690 | | 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | 0.004891 | | 5 1 6 2 | 3 3 1 1 | 19 9 | 810 | -0.005735 | | 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | -0.008809 | | 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | -0.004800 | | 5 4 6 3 | 3 1 1 1 | 19 12 | 813 | 0.005605 | | 6 6 5 5 | 1 1 2 2 | 15 15 | 750 | 0.004481 | | 5 6 6 5 | 1 1 1 2 | 17 15 | 781 | -0.005054 | | 5 6 6 5 | 2 1 1 2 | 18 15 | 798 | 0.004560 | | 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | 0.006609 | | 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | -0.010236 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.004421 | | 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | 0.005660 | | 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | 0.006386 | | 5 5 6 6 | 3 2 1 1 | 19 18 | 819 | -0.004458 | | 5 5 6 6 | 3 3 1 1 | 19 19 | 820 | -0.003935 | | 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | -0.006781 | | 7 3 5 1 | 1 1 2 3 | 15 5 | 1016 | 0.003808 | | 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | 0.008711 | | 5 3 7 1 | 1 1 1 3 | 18 5 | 1064 | 0.005214 | | 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | 0.004530 | | 5 3 7 1 | 3 2 1 3 | 20 6 | 1102 | -0.003635 | | 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | 0.008809 | | 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | 0.004800 | | 5 4 7 2 | 3 1 1 1 | 20 7 | 1103 | -0.005605 | | 7 1 5 3 | 1 1 2 1 | 15 8 | 1019 | 0.004063 | | 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | 0.008690 | | 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | 0.004891 | | 5 1 7 3 | 3 3 1 1 | 20 10 | 1106 | -0.005735 | | 7 7 5 5 | 1 1 2 2 | 15 15 | 1026 | -0.004481 | | 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | 0.010236 | | 5 7 7 5 | 1 1 1 2 | 18 15 | 1074 | 0.005054 | | 5 7 7 5 | 2 1 1 2 | 19 15 | 1092 | -0.004560 | | 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | 0.006609 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.004421 | | 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | -0.005660 | | 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | 0.006386 | | 5 5 7 7 | 3 2 1 1 | 20 19 | 1115 | 0.004458 | | 5 5 7 7 | 3 3 1 1 | 20 20 | 1116 | 0.003935 | | 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | -0.006781 | | 7 4 6 1 | 1 1 1 2 | 10 2 | 1229 | 0.004626 | | 7 4 6 1 | 1 1 1 3 | 10 3 | 1230 | 0.004747 | | 6 4 7 1 | 1 1 1 2 | 12 2 | 1250 | -0.004626 | | 6 4 7 1 | 1 1 1 3 | 12 3 | 1251 | -0.004747 | | 7 8 6 5 | 1 1 1 2 | 10 9 | 1236 | 0.005765 | | 6 8 7 5 | 1 1 1 2 | 12 9 | 1257 | -0.005765 | | 6 5 2 1 | 1 1 1 2 | 19 7 | 1451 | -0.003853 | | 6 5 2 1 | 1 2 1 2 | 19 8 | 1452 | 0.005014 | | 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | 0.008281 | | 6 5 2 1 | 1 5 1 2 | 19 11 | 1455 | -0.004429 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.005918 | | 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | -0.009077 | | 7 5 3 1 | 1 1 1 2 | 21 7 | 1490 | 0.003853 | | 7 5 3 1 | 1 2 1 2 | 21 8 | 1491 | -0.005014 | | 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | -0.008281 | | 7 5 3 1 | 1 5 1 2 | 21 11 | 1494 | 0.004429 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | 0.005918 | | 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | 0.009077 | | 2 5 6 1 | 1 2 1 2 | 33 8 | 1809 | -0.004069 | | 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | -0.005643 | | 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.006740 | | 2 5 6 1 | 2 2 1 3 | 34 14 | 1848 | -0.004391 | | 2 5 6 1 | 1 3 1 3 | 33 15 | 1816 | 0.003640 | | 3 5 7 1 | 1 2 1 2 | 35 8 | 1876 | 0.004069 | | 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | 0.005643 | | 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | -0.006740 | | 3 5 7 1 | 2 2 1 3 | 36 14 | 1917 | 0.004391 | | 3 5 7 1 | 1 3 1 3 | 35 15 | 1883 | -0.003640 | | 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | 0.015067 | | 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | -0.011507 | | 2 6 6 2 | 1 1 1 1 | 33 19 | 1820 | -0.004863 | | 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | -0.008921 | | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.014895 | | 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | -0.014978 | | 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | -0.015067 | | 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | 0.011507 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.014895 | | 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | 0.014978 | | 3 7 7 3 | 1 1 1 1 | 35 21 | 1889 | 0.004863 | | 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | 0.008921 | | 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | 0.008245 | | 2 1 6 5 | 2 2 1 2 | 34 29 | 1863 | -0.005052 | | 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | -0.008245 | | 3 1 7 5 | 2 2 1 2 | 36 29 | 1932 | 0.005052 | | 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | 0.013633 | | 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | -0.005214 | | 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | 0.008043 | | 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | -0.008043 | | 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | -0.013633 | | 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | 0.005214 | | 6 6 1 1 | 2 1 3 3 | 6 5 | 1959 | -0.003629 | | 5 6 2 1 | 4 1 1 3 | 10 5 | 1989 | 0.003607 | | 8 6 3 1 | 1 1 1 3 | 13 5 | 2022 | -0.003670 | | 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | -0.006581 | | 1 6 6 1 | 3 1 1 3 | 20 5 | 2134 | 0.004340 | | 4 6 7 1 | 1 1 1 2 | 23 3 | 2195 | -0.004225 | | 4 6 7 1 | 1 1 1 3 | 23 5 | 2197 | -0.006716 | | 1 2 6 5 | 2 2 1 2 | 19 17 | 2127 | -0.004364 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | 0.003685 | | 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | 0.006237 | | 7 7 1 1 | 2 1 3 3 | 6 5 | 2235 | 0.003629 | | 8 7 2 1 | 1 1 1 3 | 7 5 | 2241 | 0.003670 | | 5 7 3 1 | 4 1 1 3 | 11 5 | 2275 | 0.003607 | | 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | 0.006581 | | 4 7 6 1 | 1 1 1 2 | 18 3 | 2371 | 0.004225 | | 4 7 6 1 | 1 1 1 3 | 18 5 | 2373 | 0.006716 | | 1 7 7 1 | 3 1 1 3 | 21 5 | 2430 | 0.004340 | | 1 3 7 5 | 2 2 1 2 | 20 17 | 2422 | 0.004364 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.003685 | | 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | 0.006237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.003604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5463 % Double Excitation Contribution : 1.4537 % ||T1||/||T2|| : 8.2334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.235830 | | 5 5 | 1 2 | 26 | | 0.413905 | | 6 6 | 1 1 | 32 | | 0.601263 | | 7 7 | 1 1 | 34 | | 0.601263 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | 593 | -0.024904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2541 % Double Excitation Contribution : 2.7459 % ||T1||/||T2|| : 5.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.848747 | | 6 6 | 1 1 | 32 | | -0.277861 | | 7 7 | 1 1 | 34 | | -0.277861 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.033592 | | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.054814 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.054814 | | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.037898 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.037898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033141 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1329917673 30.8302742875 2 1.1929848932 32.4627702867 3 1.4928022509 40.6212155976 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.479377198430285 @@ 1 2 -194.419384072516436 @@ 1 3 -194.119566714902277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7659 % Double Excitation Contribution (+/-): 0.0984 % / 0.1358 % ||T1||/||T2|| : 20.6421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.686206 | | 7 7 | 1 1 | 34 | | 0.686206 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.010769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199766 Printed all double excitations greater than 0.009678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7062 % Double Excitation Contribution (+/-): 0.0936 % / 0.2002 % ||T1||/||T2|| : 18.4231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.702758 | | 7 7 | 1 1 | 34 | | -0.702758 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.012942 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (-) 1502 | -0.011600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199706 Printed all double excitations greater than 0.010840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2770 % Double Excitation Contribution (+/-): 0.2193 % / 0.5037 % ||T1||/||T2|| : 11.7182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.419595 | | 5 5 | 1 2 | 26 | | 0.874685 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.018561 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.025191 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.018561 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.025191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017006 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6254091125 17.0182476475 2 1.6620074978 45.2255245830 3 2.0381910143 55.4619987825 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.986959853303006 @@ 2 2 -193.950361467940212 @@ 2 3 -193.574177951491976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0173 % Double Excitation Contribution : 1.9827 % ||T1||/||T2|| : 7.0311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.988925 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.028876 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.046020 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.030562 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.063296 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.056130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2206 % Double Excitation Contribution : 1.7794 % ||T1||/||T2|| : 7.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.983259 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.037480 | | 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.042938 | | 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.036855 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.030549 | | 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033358 | | 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.034092 | | 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.033179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198213 Printed all double excitations greater than 0.026679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3034 % Double Excitation Contribution : 3.6966 % ||T1||/||T2|| : 5.1041 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 | 7 | | 0.970648 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 1 1 3 | 12 11 | 242 | -0.073918 | | 6 1 5 1 | 2 5 1 2 | 14 10 | 221 | 0.040041 | | 6 1 5 1 | 2 1 1 3 | 14 11 | 244 | -0.064249 | | 5 1 6 1 | 3 5 1 2 | 19 10 | 226 | -0.046065 | | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.052712 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.042783 | | 5 1 2 5 | 4 1 1 2 | 10 28 | 1735 | -0.047813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038453 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5935718848 16.1519126130 2 1.6234015341 44.1750028725 3 2.0138112665 54.7985920985 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.018797080976668 @@ 2 2 -193.988967431618931 @@ 2 3 -193.598557699279894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3535 % Double Excitation Contribution (+/-): 0.2082 % / 0.4383 % ||T1||/||T2|| : 12.3970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.994244 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.030473 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025748 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.027628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.1750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4683 % Double Excitation Contribution (+/-): 0.1417 % / 0.3900 % ||T1||/||T2|| : 13.6774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.981074 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.014620 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.019494 | | 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.018051 | | 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016218 | | 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.016328 | | 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.016111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 54.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7725 % Double Excitation Contribution (+/-): 0.3379 % / 0.8896 % ||T1||/||T2|| : 8.9704 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 | 7 | | 0.983523 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 1 1 3 | 12 11 | (-) 242 | 0.036694 | | 6 1 5 1 | 2 1 1 3 | 14 11 | (+) 244 | -0.028386 | | 6 1 5 1 | 2 1 1 3 | 14 11 | (-) 244 | 0.032041 | | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.028071 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.022814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6254093618 17.0182544328 2 1.6620075380 45.2255256770 3 2.0381911260 55.4620018220 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.986959603946616 @@ 3 2 -193.950361427737533 @@ 3 3 -193.574177839791815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0173 % Double Excitation Contribution : 1.9827 % ||T1||/||T2|| : 7.0311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.988925 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.056130 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.030563 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.063295 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.028876 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.046022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2206 % Double Excitation Contribution : 1.7794 % ||T1||/||T2|| : 7.4295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.983259 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.036853 | | 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.042939 | | 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.037479 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.030549 | | 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033179 | | 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.034093 | | 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198213 Printed all double excitations greater than 0.026679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 55.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3034 % Double Excitation Contribution : 3.6966 % ||T1||/||T2|| : 5.1041 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 | 8 | | 0.970647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 2 3 | 3 12 | 256 | 0.040041 | | 3 1 1 1 | 1 3 1 3 | 1 13 | 277 | -0.064248 | | 3 1 1 1 | 1 3 2 3 | 3 13 | 279 | -0.073918 | | 1 1 3 1 | 3 2 1 3 | 10 12 | 263 | -0.046066 | | 7 1 1 5 | 2 3 1 2 | 2 30 | 1773 | -0.047812 | | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.042767 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.052721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038453 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5935719536 16.1519144854 2 1.6234015729 44.1750039270 3 2.0138113480 54.7985943176 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.018797012167141 @@ 3 2 -193.988967392868062 @@ 3 3 -193.598557617728289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3535 % Double Excitation Contribution (+/-): 0.2082 % / 0.4383 % ||T1||/||T2|| : 12.3970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.994244 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.027628 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.030472 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 44.1750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4683 % Double Excitation Contribution (+/-): 0.1417 % / 0.3900 % ||T1||/||T2|| : 13.6774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.981074 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | 0.018052 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.014621 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.019495 | | 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016111 | | 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.016328 | | 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.016218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199468 Printed all double excitations greater than 0.014584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 54.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7725 % Double Excitation Contribution (+/-): 0.3379 % / 0.8896 % ||T1||/||T2|| : 8.9703 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 | 8 | | -0.983523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 3 | 1 13 | (+) 277 | 0.028387 | | 3 1 1 1 | 1 3 1 3 | 1 13 | (-) 277 | -0.032042 | | 3 1 1 1 | 1 3 2 3 | 3 13 | (-) 279 | -0.036695 | | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.022816 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.028077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022159 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.421 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2324459794 33.5365610643 2 1.2461326838 33.9089952364 3 1.9739619297 53.7142364858 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.379922986329603 @@ 4 2 -194.366236281924500 @@ 4 3 -193.638407036026166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.5366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1065 % Double Excitation Contribution : 0.8935 % ||T1||/||T2|| : 10.5320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.702227 | | 7 6 | 1 1 | 10 | | -0.702227 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004142 | | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.008655 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.005253 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.004512 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008797 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004053 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008797 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.004865 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.004865 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.005716 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.005716 | | 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | -0.004142 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.008655 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004053 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.008797 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.008797 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.005026 | | 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | 0.004537 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010203 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.010203 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.005253 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004512 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.004865 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.004865 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005716 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005716 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.010203 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.005026 | | 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | -0.004537 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010203 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006364 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004433 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.006364 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.006773 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004433 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.006364 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006364 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.006773 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006773 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.006773 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.004612 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.004612 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.004726 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.004726 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.005745 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.005042 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.006964 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.004726 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.008678 | | 4 5 1 5 | 1 4 2 2 | 2 29 | 895 | -0.004047 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004612 | | 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | -0.004797 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.005175 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.007016 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005745 | | 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.005710 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.005042 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.006964 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.005316 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.014822 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.004726 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.004612 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.014822 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.005316 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.005745 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.007016 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.014822 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.014822 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.008678 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005745 | | 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | 0.004797 | | 8 7 5 7 | 1 1 2 1 | 9 34 | 967 | 0.004047 | | 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.005710 | | 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.005175 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.006532 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.004207 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.004207 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006690 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006690 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006532 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.004343 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.004207 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006690 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.004207 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006690 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.004343 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.006199 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.006199 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006199 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.006199 | | 8 5 1 1 | 1 4 2 2 | 2 10 | 1632 | -0.004369 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011397 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.011375 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005870 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.008965 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.003802 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013376 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.006153 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.011375 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.004942 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008172 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013376 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011397 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.005241 | | 4 5 5 1 | 1 3 2 3 | 9 15 | 1704 | 0.004369 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012915 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.003802 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013376 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.005241 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005870 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.004942 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008172 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013376 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012915 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.006153 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.008965 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.007855 | | 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.004871 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.003937 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005443 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.009590 | | 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.004683 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.003937 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.010501 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009619 | | 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.004683 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.006470 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005443 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010824 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004376 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.006470 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.005033 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.010501 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.009590 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010824 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009619 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007855 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004376 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005033 | | 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.004871 | | 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.004683 | | 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.004683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.003781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0609 % Double Excitation Contribution : 0.9391 % ||T1||/||T2|| : 10.2705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.702779 | | 7 6 | 1 1 | 10 | | 0.702779 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.019418 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.019418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.7142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8137 % Double Excitation Contribution : 3.1863 % ||T1||/||T2|| : 5.5122 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 | 6 | | -0.695089 | | 3 2 | 1 1 | 4 | | -0.695089 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 1 1 3 | 7 11 | 666 | 0.041932 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.036176 | | 4 2 1 2 | 1 2 1 1 | 1 17 | 738 | 0.041932 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.036176 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.042140 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.042140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196788 Printed all double excitations greater than 0.035700 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 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 1.1929845969 32.4627622241 2 1.2329741723 33.5509339231 3 1.9499207666 53.0600431598 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.419384368812018 @@ 4 2 -194.379394793470624 @@ 4 3 -193.662448199128420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7062 % Double Excitation Contribution (+/-): 0.0936 % / 0.2002 % ||T1||/||T2|| : 18.4231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.702758 | | 7 6 | 1 1 | 10 | | 0.702758 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004290 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.003550 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.002237 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002256 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.003945 | | 5 2 7 1 | 2 2 1 3 | 19 6 | (+) 134 | -0.002171 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003109 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004339 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004937 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003093 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004279 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002383 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002423 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002795 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002862 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004290 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004937 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003093 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004279 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.003109 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004339 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.003215 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.002326 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.003419 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003263 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002535 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005034 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.003550 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.002237 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002256 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.003945 | | 3 5 1 6 | 2 4 3 1 | 6 20 | (+) 443 | -0.002171 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002423 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002383 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002862 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002795 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002535 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005034 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003215 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002326 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.003419 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003263 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002184 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002757 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003157 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002184 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003157 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003374 | | 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | 0.002678 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.002494 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003374 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005035 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005531 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005531 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005035 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.002486 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002711 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.003448 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002345 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.004284 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002295 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003666 | | 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | -0.002437 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 911 | -0.002322 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.003389 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005757 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (+) 873 | 0.002205 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002857 | | 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002799 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.002486 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002711 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.003448 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007590 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.002398 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.007847 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002345 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002295 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.005096 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007590 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.002398 | | 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | -0.002479 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.003389 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005757 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.005096 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.007847 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.004284 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003666 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (+) 943 | -0.002205 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002857 | | 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | -0.002437 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | 0.002479 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002799 | | 6 7 7 7 | 1 2 1 1 | 12 35 | (-) 983 | -0.002322 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003246 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003291 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003246 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003291 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003068 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002792 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003068 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005535 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005570 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.002889 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004786 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004383 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005007 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.002845 | | 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002425 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.005570 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002417 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.002535 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004009 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006593 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005535 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.003372 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006702 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006593 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.003372 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.002889 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.002417 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | -0.002535 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004009 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005007 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006702 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.002845 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004786 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004383 | | 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002425 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004519 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003610 | | 8 1 1 5 | 1 3 2 2 | 2 30 | (-) 1892 | 0.002354 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002562 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004454 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002754 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005510 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004252 | | 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002320 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003021 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002562 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.003926 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005149 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.003021 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002479 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005510 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004454 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005149 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004252 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004519 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003610 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002479 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002754 | | 3 3 6 7 | 2 1 1 1 | 11 35 | (-) 1966 | 0.002354 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.003926 | | 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199706 Printed all double excitations greater than 0.002168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6738 % Double Excitation Contribution (+/-): 0.1003 % / 0.2258 % ||T1||/||T2|| : 17.4816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.704302 | | 7 6 | 1 1 | 10 | | -0.704302 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004355 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.003733 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.002340 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004223 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003136 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004344 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005065 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003136 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004344 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002391 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002391 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.002795 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002795 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.004355 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005065 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.003136 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004344 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | -0.003136 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004344 | | 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | -0.004478 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.003292 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.002355 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.003471 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003303 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003303 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.003733 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.002340 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004223 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002391 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002391 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002795 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002795 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003303 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003292 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002355 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.003471 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003303 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (+) 431 | 0.004447 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.002826 | | 5 5 7 6 | 6 1 1 1 | 23 17 | (-) 391 | 0.002399 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.002826 | | 5 5 7 6 | 1 4 1 1 | 18 20 | (+) 455 | 0.002867 | | 5 5 7 6 | 2 4 1 1 | 19 20 | (-) 456 | -0.003937 | | 5 5 7 6 | 3 5 1 1 | 20 21 | (-) 480 | -0.002399 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 596 | 0.002313 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 598 | -0.002313 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005411 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005405 | | 7 1 6 1 | 2 3 1 2 | 11 8 | (-) 631 | 0.002370 | | 6 1 7 1 | 2 3 1 2 | 13 8 | (-) 633 | -0.002370 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005405 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005411 | | 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | -0.002881 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.002529 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002752 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.003493 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002370 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004353 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002313 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003716 | | 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | 0.002471 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 911 | 0.002385 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.003669 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.005916 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002881 | | 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | 0.003074 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.002529 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002752 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.003493 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.007947 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | -0.002516 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.010237 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002370 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.002313 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.004630 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007947 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.002516 | | 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | 0.002881 | | 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | 0.002714 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.003669 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005916 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.004630 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010237 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.004353 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003716 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002881 | | 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | -0.002471 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | 0.002714 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.003074 | | 6 7 7 7 | 1 2 1 1 | 12 35 | (-) 983 | -0.002385 | | 7 6 1 1 | 1 1 3 3 | 5 5 | (-) 1081 | -0.002439 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | 0.003290 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003290 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.003652 | | 1 1 7 6 | 5 1 1 1 | 23 18 | (-) 1398 | 0.002437 | | 1 1 7 6 | 2 4 1 1 | 20 21 | (-) 1464 | -0.002437 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.005320 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005708 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002945 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.004907 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.004499 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005126 | | 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | -0.002491 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005708 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002481 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.002602 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004102 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.008300 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005320 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.003632 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006882 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.008300 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | -0.003632 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.002945 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.002481 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002602 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004102 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005126 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.006882 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004907 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004499 | | 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002491 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004828 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.003955 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002738 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.004281 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | -0.002841 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005830 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004579 | | 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | 0.002877 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.003256 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002738 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.004679 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005701 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.003256 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | 0.002522 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005830 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004281 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005701 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004579 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004828 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003955 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002522 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002841 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004679 | | 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199674 Printed all double excitations greater than 0.002284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.0600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0385 % Double Excitation Contribution (+/-): 0.2458 % / 0.7157 % ||T1||/||T2|| : 10.1493 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 | 6 | | -0.700998 | | 3 2 | 1 1 | 4 | | -0.700998 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 1 1 3 | 7 11 | (-) 666 | -0.020968 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (-) 738 | -0.020968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019611 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7398663963 20.1327887730 2 0.8084910823 22.0001614709 3 1.5196361773 41.3514038799 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.872502569486812 @@ 5 2 -194.803877883456153 @@ 5 3 -194.092732788459386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9246 % Double Excitation Contribution : 1.0754 % ||T1||/||T2|| : 9.5910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.703020 | | 3 7 | 1 1 | 35 | | 0.703020 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.021897 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.028068 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.021897 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.028068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8351 % Double Excitation Contribution : 1.1649 % ||T1||/||T2|| : 9.2111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.701020 | | 3 7 | 1 1 | 35 | | 0.701020 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.028450 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.028450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198832 Printed all double excitations greater than 0.021586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3145 % Double Excitation Contribution : 2.6855 % ||T1||/||T2|| : 6.0197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.234648 | | 5 1 | 1 3 | 13 | | 0.955322 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.054659 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.059443 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.059443 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.038757 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.034861 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.034637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197296 Printed all double excitations greater than 0.032775 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 35 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6687536474 18.1977124409 2 0.7103727841 19.3302267612 3 1.4527321048 39.5308514574 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.943615318371172 @@ 5 2 -194.901996181632427 @@ 5 3 -194.159636860975354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6929 % Double Excitation Contribution (+/-): 0.0966 % / 0.2105 % ||T1||/||T2|| : 18.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.703099 | | 3 7 | 1 1 | 35 | | 0.703099 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012625 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.012625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199693 Printed all double excitations greater than 0.011084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6587 % Double Excitation Contribution (+/-): 0.0998 % / 0.2415 % ||T1||/||T2|| : 17.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.705249 | | 3 7 | 1 1 | 35 | | -0.705249 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012959 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.012959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199658 Printed all double excitations greater than 0.011684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2427 % Double Excitation Contribution (+/-): 0.2710 % / 0.4863 % ||T1||/||T2|| : 11.4474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.324409 | | 5 1 | 1 3 | 13 | | 0.930089 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.024958 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.027761 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.024958 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.027761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017405 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7833816868 21.3169000631 2 1.1442729648 31.1372512867 3 1.6925080044 46.0554855861 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.828987278939280 @@ 6 2 -194.468096000941728 @@ 6 3 -193.919860961362360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4228 % Double Excitation Contribution : 1.5772 % ||T1||/||T2|| : 7.8997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.988931 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.055019 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.045764 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.025232 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.029608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6904 % Double Excitation Contribution : 1.3096 % ||T1||/||T2|| : 8.6810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.989119 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.032310 | | 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.025554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7542 % Double Excitation Contribution : 2.2458 % ||T1||/||T2|| : 6.5975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | 0.979178 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 1 3 1 1 | 1 19 | 649 | 0.044422 | | 5 5 1 6 | 2 6 2 1 | 8 22 | 764 | 0.033361 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.036478 | | 5 8 1 7 | 6 1 3 1 | 18 23 | 810 | 0.033648 | | 6 5 1 5 | 1 6 3 1 | 5 25 | 1385 | -0.033292 | | 5 5 2 5 | 2 5 1 1 | 8 24 | 1365 | 0.031812 | | 5 5 2 5 | 1 6 1 1 | 7 25 | 1387 | -0.031817 | | 3 5 6 7 | 2 4 1 1 | 11 21 | 2203 | 0.034993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029972 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7709471906 20.9785402088 2 1.0945612601 29.7845269898 3 1.6723372218 45.5066106721 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.841421775167021 @@ 6 2 -194.517807705665291 @@ 6 3 -193.940031743917928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5238 % Double Excitation Contribution (+/-): 0.1344 % / 0.3418 % ||T1||/||T2|| : 14.4563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.995578 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.024624 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.019859 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.022920 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.014828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5774 % Double Excitation Contribution (+/-): 0.1386 % / 0.2840 % ||T1||/||T2|| : 15.3496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.988663 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.015107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199577 Printed all double excitations greater than 0.013002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3793 % Double Excitation Contribution (+/-): 0.1206 % / 0.5001 % ||T1||/||T2|| : 12.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | 0.974393 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 2 6 2 1 | 8 22 | (-) 764 | 0.016220 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.016480 | | 5 8 1 7 | 6 1 3 1 | 18 23 | (-) 810 | 0.016352 | | 6 5 1 5 | 1 6 3 1 | 5 25 | (-) 1385 | 0.016816 | | 3 5 6 7 | 2 4 1 1 | 11 21 | (-) 2203 | -0.016685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015757 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7833816868 21.3169000631 2 1.1442729648 31.1372512867 3 1.6925080044 46.0554855861 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.828987278939309 @@ 7 2 -194.468096000941728 @@ 7 3 -193.919860961362360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4228 % Double Excitation Contribution : 1.5772 % ||T1||/||T2|| : 7.8997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.988931 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.025232 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.029608 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.045764 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.055019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6904 % Double Excitation Contribution : 1.3096 % ||T1||/||T2|| : 8.6810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.989119 | +-----------------------------------------------------------------------------+ | 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.025554 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.032310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7542 % Double Excitation Contribution : 2.2458 % ||T1||/||T2|| : 6.5975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | 0.979178 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 1 2 1 1 | 1 19 | 649 | 0.044422 | | 5 5 1 7 | 2 5 2 1 | 8 22 | 764 | 0.033648 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.036478 | | 5 5 1 7 | 6 6 3 1 | 18 23 | 810 | 0.033361 | | 7 5 1 5 | 1 6 3 1 | 5 25 | 1684 | -0.031817 | | 8 5 2 5 | 1 6 1 1 | 7 25 | 1686 | -0.033292 | | 5 5 3 5 | 1 5 1 1 | 8 24 | 1664 | 0.031812 | | 8 5 1 6 | 1 2 3 1 | 3 18 | 2156 | 0.034993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197741 Printed all double excitations greater than 0.029972 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7709471906 20.9785402088 2 1.0945612601 29.7845269898 3 1.6723372218 45.5066106721 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.841421775167021 @@ 7 2 -194.517807705665291 @@ 7 3 -193.940031743917928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5238 % Double Excitation Contribution (+/-): 0.1344 % / 0.3418 % ||T1||/||T2|| : 14.4563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.995578 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.019859 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.014828 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.022920 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.024624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199523 Printed all double excitations greater than 0.013802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5774 % Double Excitation Contribution (+/-): 0.1386 % / 0.2840 % ||T1||/||T2|| : 15.3496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.988663 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.015107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199577 Printed all double excitations greater than 0.013002 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3793 % Double Excitation Contribution (+/-): 0.1206 % / 0.5001 % ||T1||/||T2|| : 12.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | 0.974393 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 5 2 1 | 8 22 | (-) 764 | 0.016352 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.016480 | | 5 5 1 7 | 6 6 3 1 | 18 23 | (-) 810 | 0.016220 | | 8 5 2 5 | 1 6 1 1 | 7 25 | (-) 1686 | 0.016816 | | 8 5 1 6 | 1 2 3 1 | 3 18 | (-) 2156 | -0.016685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015757 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.890 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7398664748 20.1327909095 2 0.7427227375 20.2105137716 3 2.3215293013 63.1720257722 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.872502490971016 @@ 8 2 -194.869646228259910 @@ 8 3 -193.290839664463618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9246 % Double Excitation Contribution : 1.0754 % ||T1||/||T2|| : 9.5910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.703023 | | 3 6 | 1 1 | 10 | | 0.703017 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.026582 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.023383 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.023383 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.026583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9419 % Double Excitation Contribution : 1.0581 % ||T1||/||T2|| : 9.6700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.703005 | | 3 6 | 1 1 | 10 | | 0.703018 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.026569 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.022092 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.022092 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.026569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 63.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0023 % Double Excitation Contribution : 99.9977 % ||T1||/||T2|| : 0.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.003037 | | 3 6 | 1 1 | 10 | | 0.003037 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.707127 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.707069 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199998 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.890 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7103727841 19.3302267612 2 0.7446544603 20.2630786218 3 2.3215261733 63.1719406558 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.901996181632427 @@ 8 2 -194.867714505497986 @@ 8 3 -193.290842792435058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6587 % Double Excitation Contribution (+/-): 0.0998 % / 0.2415 % ||T1||/||T2|| : 17.0877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705249 | | 3 6 | 1 1 | 10 | | 0.705249 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012482 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.012482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199658 Printed all double excitations greater than 0.011684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6356 % Double Excitation Contribution (+/-): 0.1064 % / 0.2581 % ||T1||/||T2|| : 16.5346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.705475 | | 3 6 | 1 1 | 10 | | 0.705475 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012703 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199635 Printed all double excitations greater than 0.012074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 63.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0020 % Double Excitation Contribution (+/-): 99.9980 % / 0.0000 % ||T1||/||T2|| : 0.0045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.002867 | | 2 7 | 2 1 | 13 | | -0.001262 | | 3 6 | 1 1 | 10 | | 0.002867 | | 3 6 | 2 1 | 11 | | 0.001262 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.999990 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000900 Printed all double excitations greater than 0.199998 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -195.6123689657590603 Iter. 1: Coupled cluster CCSD energy : -195.6144885377966034 Iter. 2: Coupled cluster CCSD energy : -195.6175899690502433 Iter. 3: Coupled cluster CCSD energy : -195.6175642443035088 Iter. 4: Coupled cluster CCSD energy : -195.6175671069569546 Iter. 5: Coupled cluster CCSD energy : -195.6175642991142070 Iter. 6: Coupled cluster CCSD energy : -195.6175630292444225 Iter. 7: Coupled cluster CCSD energy : -195.6175630147199911 Iter. 8: Coupled cluster CCSD energy : -195.6175629918219556 Iter. 9: Coupled cluster CCSD energy : -195.6175629904884943 CCSD energy converged to within 0.10D-07 is -195.617562990488 Final 2-norm of the CC vector function: 7.34238468D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.2803640429 Total RSTAR energy: -195.6123689658 Total CCSD energy: -195.6175629905 +--------------------------------------------+ ! 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: 2617 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 1.2430633798 33.8254752258 2 1.4141570233 38.4811700935 3 1.5407258347 41.9252826501 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.374499610662838 @@ 1 2 -194.203405967216582 @@ 1 3 -194.076837155791907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.8255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8948 % Double Excitation Contribution : 1.1052 % ||T1||/||T2|| : 9.4597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.702020 | | 7 7 | 1 1 | 34 | | 0.702020 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | -0.006667 | | 6 1 6 1 | 1 2 1 3 | 32 12 | 508 | -0.008260 | | 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | 0.006667 | | 7 1 7 1 | 1 2 1 3 | 34 12 | 573 | 0.008260 | | 6 2 6 2 | 1 1 1 1 | 32 16 | 512 | 0.014168 | | 7 2 7 2 | 1 1 1 1 | 34 16 | 577 | -0.004288 | | 6 3 6 3 | 1 1 1 1 | 32 18 | 514 | 0.004288 | | 7 3 7 3 | 1 1 1 1 | 34 18 | 579 | -0.014168 | | 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.012001 | | 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.012001 | | 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.020187 | | 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | -0.007701 | | 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.020187 | | 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | 0.007701 | | 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | -0.009585 | | 5 2 6 1 | 1 1 1 3 | 17 5 | 771 | -0.009167 | | 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | -0.005031 | | 6 1 5 2 | 1 1 2 1 | 15 7 | 742 | -0.004652 | | 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | 0.009358 | | 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | 0.005264 | | 5 1 6 2 | 3 3 1 1 | 19 9 | 810 | -0.006162 | | 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | -0.009229 | | 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | -0.005269 | | 5 4 6 3 | 3 1 1 1 | 19 12 | 813 | 0.006136 | | 6 6 5 5 | 1 1 2 2 | 15 15 | 750 | 0.005037 | | 5 6 6 5 | 1 1 1 2 | 17 15 | 781 | -0.008737 | | 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | 0.007237 | | 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | -0.011333 | | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.004471 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.006577 | | 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | 0.006284 | | 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | 0.007149 | | 5 5 6 6 | 3 2 1 1 | 19 18 | 819 | -0.005223 | | 5 5 6 6 | 3 3 1 1 | 19 19 | 820 | -0.004755 | | 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | -0.007558 | | 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | 0.009585 | | 5 3 7 1 | 1 1 1 3 | 18 5 | 1064 | 0.009167 | | 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | 0.005031 | | 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | 0.009229 | | 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | 0.005269 | | 5 4 7 2 | 3 1 1 1 | 20 7 | 1103 | -0.006136 | | 7 1 5 3 | 1 1 2 1 | 15 8 | 1019 | 0.004652 | | 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | 0.009358 | | 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | 0.005264 | | 5 1 7 3 | 3 3 1 1 | 20 10 | 1106 | -0.006162 | | 7 7 5 5 | 1 1 2 2 | 15 15 | 1026 | -0.005037 | | 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | 0.011333 | | 5 7 7 5 | 1 1 1 2 | 18 15 | 1074 | 0.008737 | | 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | 0.007237 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.004471 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.006577 | | 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | -0.006284 | | 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | 0.007149 | | 5 5 7 7 | 3 2 1 1 | 20 19 | 1115 | 0.005223 | | 5 5 7 7 | 3 3 1 1 | 20 20 | 1116 | 0.004755 | | 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | -0.007558 | | 7 4 6 1 | 1 1 1 2 | 10 2 | 1229 | 0.005856 | | 7 4 6 1 | 1 1 1 3 | 10 3 | 1230 | 0.006446 | | 6 4 7 1 | 1 1 1 2 | 12 2 | 1250 | -0.005856 | | 6 4 7 1 | 1 1 1 3 | 12 3 | 1251 | -0.006446 | | 7 8 6 5 | 1 1 1 2 | 10 9 | 1236 | 0.007330 | | 6 8 7 5 | 1 1 1 2 | 12 9 | 1257 | -0.007330 | | 7 7 6 6 | 1 1 1 1 | 10 10 | 1237 | -0.004893 | | 6 6 7 7 | 1 1 1 1 | 12 12 | 1260 | 0.004893 | | 6 5 2 1 | 1 2 1 2 | 19 8 | 1452 | 0.005016 | | 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | 0.008657 | | 6 5 2 1 | 1 5 1 2 | 19 11 | 1455 | -0.004352 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.005978 | | 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | -0.008660 | | 7 5 3 1 | 1 2 1 2 | 21 8 | 1491 | -0.005016 | | 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | -0.008657 | | 7 5 3 1 | 1 5 1 2 | 21 11 | 1494 | 0.004352 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | 0.005978 | | 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | 0.008660 | | 2 5 6 1 | 1 2 1 2 | 33 8 | 1809 | -0.004245 | | 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | -0.005665 | | 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.005704 | | 2 5 6 1 | 2 2 1 3 | 34 14 | 1848 | -0.004550 | | 3 5 7 1 | 1 2 1 2 | 35 8 | 1876 | 0.004245 | | 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | 0.005665 | | 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | -0.005704 | | 3 5 7 1 | 2 2 1 3 | 36 14 | 1917 | 0.004550 | | 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | 0.015487 | | 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | -0.011839 | | 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | -0.009526 | | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.013959 | | 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | -0.014197 | | 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | -0.015487 | | 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | 0.011839 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.013959 | | 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | 0.014197 | | 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | 0.009526 | | 2 1 6 5 | 1 1 1 2 | 33 28 | 1829 | -0.005121 | | 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | 0.006062 | | 2 1 6 5 | 2 2 1 2 | 34 29 | 1863 | -0.005280 | | 3 1 7 5 | 1 1 1 2 | 35 28 | 1896 | 0.005121 | | 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | -0.006062 | | 3 1 7 5 | 2 2 1 2 | 36 29 | 1932 | 0.005280 | | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.020034 | | 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | 0.014844 | | 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | -0.005587 | | 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | 0.007823 | | 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | -0.007823 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.020034 | | 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | -0.014844 | | 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | 0.005587 | | 6 6 1 1 | 2 1 3 3 | 6 5 | 1959 | -0.004339 | | 5 6 2 1 | 4 1 1 3 | 10 5 | 1989 | 0.004225 | | 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | -0.007703 | | 1 6 6 1 | 3 1 1 3 | 20 5 | 2134 | 0.005304 | | 4 6 7 1 | 1 1 1 2 | 23 3 | 2195 | -0.005138 | | 4 6 7 1 | 1 1 1 3 | 23 5 | 2197 | -0.008274 | | 1 2 6 5 | 2 1 1 2 | 19 16 | 2126 | -0.005450 | | 1 2 6 5 | 2 2 1 2 | 19 17 | 2127 | -0.005448 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | 0.007081 | | 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | 0.008474 | | 7 7 1 1 | 2 1 3 3 | 6 5 | 2235 | 0.004339 | | 5 7 3 1 | 4 1 1 3 | 11 5 | 2275 | 0.004225 | | 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | 0.007703 | | 4 7 6 1 | 1 1 1 2 | 18 3 | 2371 | 0.005138 | | 4 7 6 1 | 1 1 1 3 | 18 5 | 2373 | 0.008274 | | 1 7 7 1 | 3 1 1 3 | 21 5 | 2430 | 0.005304 | | 1 3 7 5 | 2 1 1 2 | 20 16 | 2421 | 0.005450 | | 1 3 7 5 | 2 2 1 2 | 20 17 | 2422 | 0.005448 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.007081 | | 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | 0.008474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.004205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5555 % Double Excitation Contribution : 2.4445 % ||T1||/||T2|| : 6.3173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.239138 | | 5 5 | 1 2 | 26 | | 0.435465 | | 6 6 | 1 1 | 32 | | 0.589508 | | 7 7 | 1 1 | 34 | | 0.589508 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.050215 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.050215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.9253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0840 % Double Excitation Contribution : 98.9160 % ||T1||/||T2|| : 0.1047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.046911 | | 3 3 | 1 1 | 18 | | 0.046911 | | 5 5 | 1 2 | 26 | | 0.029158 | | 6 6 | 1 1 | 32 | | -0.052376 | | 7 7 | 1 1 | 34 | | -0.052376 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.407049 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.407049 | | 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | -0.771129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.020823 Printed all double excitations greater than 0.198913 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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 1.1297561680 30.7422291499 2 1.1902629869 32.3887034483 3 1.4872918193 40.4712691281 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.487806822528654 @@ 1 2 -194.427300003556041 @@ 1 3 -194.130271171158967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.7422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7389 % Double Excitation Contribution (+/-): 0.1088 % / 0.1524 % ||T1||/||T2|| : 19.5433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.685997 | | 7 7 | 1 1 | 34 | | 0.685997 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199739 Printed all double excitations greater than 0.010220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6504 % Double Excitation Contribution (+/-): 0.0913 % / 0.2584 % ||T1||/||T2|| : 16.8823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.702364 | | 7 7 | 1 1 | 34 | | -0.702364 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.014922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.011826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1199 % Double Excitation Contribution (+/-): 0.2169 % / 0.6632 % ||T1||/||T2|| : 10.6124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.425166 | | 5 5 | 1 2 | 26 | | 0.870923 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | -0.027355 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | -0.027355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018763 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.6270734300 17.0635360305 2 1.6540726166 45.0096054821 3 1.6608198417 45.1932068156 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.990489560529653 @@ 2 2 -193.963490373866250 @@ 2 3 -193.956743148804861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7337 % Double Excitation Contribution : 2.2663 % ||T1||/||T2|| : 6.5669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.987405 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.052688 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.032714 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.069347 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.054027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9925 % Double Excitation Contribution : 18.0075 % ||T1||/||T2|| : 2.1338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.897417 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.294515 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.249965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.181099 Printed all double excitations greater than 0.084870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.1932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7582 % Double Excitation Contribution : 80.2418 % ||T1||/||T2|| : 0.4962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.440182 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.588697 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.630774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.088900 Printed all double excitations greater than 0.179156 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.5952266435 16.1969408886 2 1.6165037549 43.9873047507 3 1.6309090111 44.3792917120 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.022336346975891 @@ 2 2 -194.001059235614832 @@ 2 3 -193.986653979407151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3422 % Double Excitation Contribution (+/-): 0.1716 % / 0.4862 % ||T1||/||T2|| : 12.2891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.994074 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.032299 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.022695 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.027578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 43.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3666 % Double Excitation Contribution (+/-): 0.2903 % / 1.3430 % ||T1||/||T2|| : 7.7603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.974728 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.073499 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.040358 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.041980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2961 % Double Excitation Contribution (+/-): 32.9781 % / 56.7258 % ||T1||/||T2|| : 0.3388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.067763 | | 2 1 | 1 3 | 5 | | 0.308167 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.564654 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.562883 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | -0.211846 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.417276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.064175 Printed all double excitations greater than 0.189424 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.6270734298 17.0635360269 2 1.6540726164 45.0096054759 3 1.6608198417 45.1932068160 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.990489560660023 @@ 3 2 -193.963490374091776 @@ 3 3 -193.956743148790252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7337 % Double Excitation Contribution : 2.2663 % ||T1||/||T2|| : 6.5669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.987405 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.054027 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.032714 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.069347 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.052688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197721 Printed all double excitations greater than 0.030109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 45.0096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9925 % Double Excitation Contribution : 18.0075 % ||T1||/||T2|| : 2.1338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.897417 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.294522 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.249958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.181099 Printed all double excitations greater than 0.084870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.1932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7582 % Double Excitation Contribution : 80.2418 % ||T1||/||T2|| : 0.4962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.440182 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.588717 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | -0.630754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.088900 Printed all double excitations greater than 0.179156 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.5952266435 16.1969408892 2 1.6165037550 43.9873047552 3 1.6309090110 44.3792917093 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.022336346955797 @@ 3 2 -194.001059235451635 @@ 3 3 -193.986653979505917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3422 % Double Excitation Contribution (+/-): 0.1716 % / 0.4862 % ||T1||/||T2|| : 12.2891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.994074 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.027578 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.032299 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.022695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 43.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3666 % Double Excitation Contribution (+/-): 0.2903 % / 1.3430 % ||T1||/||T2|| : 7.7603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.974728 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.073499 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.040358 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.041979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198360 Printed all double excitations greater than 0.025561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2961 % Double Excitation Contribution (+/-): 32.9781 % / 56.7258 % ||T1||/||T2|| : 0.3388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.067763 | | 3 1 | 1 3 | 5 | | -0.308167 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.211834 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.564666 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.562883 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.417264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.064175 Printed all double excitations greater than 0.189424 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 1.2297211627 33.4624150295 2 1.2430635870 33.8254808637 3 1.5557273150 42.3334936956 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.387841827782779 @@ 4 2 -194.374499403472953 @@ 4 3 -194.061835675443291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7996 % Double Excitation Contribution : 1.2004 % ||T1||/||T2|| : 9.0721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.700944 | | 7 6 | 1 1 | 10 | | -0.700944 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009600 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.008689 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005140 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009347 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004595 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009347 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005402 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005402 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006319 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006319 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009600 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004595 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009347 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009347 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008201 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011382 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011382 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.008689 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005140 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005402 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005402 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006319 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006319 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011382 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008201 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011382 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007266 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004949 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007266 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007595 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004949 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007266 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007266 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007595 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007595 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007595 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.005845 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.005845 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.005545 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.006476 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.006476 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.005545 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007350 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006473 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008232 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.006476 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.011466 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.005845 | | 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | -0.004439 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.004594 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.009926 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007350 | | 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.005339 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006473 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.008232 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.007308 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.017998 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.006476 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.005845 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.017998 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.007308 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007350 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.009926 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.017998 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.017998 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.011466 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007350 | | 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | 0.004439 | | 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.005339 | | 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.004594 | | 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.004484 | | 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.004484 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007654 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005143 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005143 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.008337 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.008337 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007654 | | 1 2 7 5 | 1 1 1 2 | 19 16 | 1348 | -0.005132 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005381 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005143 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.008337 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005143 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.008337 | | 3 1 5 6 | 1 3 2 1 | 16 20 | 1437 | 0.005132 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005381 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008815 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.008815 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008815 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.008815 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011172 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.011720 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.005892 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.008529 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013559 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.007619 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.011720 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.004988 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008509 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013559 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011172 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.007344 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013079 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013559 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.007344 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.005892 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.004988 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008509 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013559 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013079 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.007619 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.008529 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.005214 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005509 | | 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.004487 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005391 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.007509 | | 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.004936 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.007785 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.014549 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009406 | | 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.004936 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.005473 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005391 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.014549 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011378 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004609 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.005473 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.005273 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.007785 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007509 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011378 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.014549 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009406 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.005214 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005509 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.014549 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004609 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005273 | | 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.004487 | | 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.004936 | | 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.004936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.004383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6387 % Double Excitation Contribution : 1.3613 % ||T1||/||T2|| : 8.5122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.701110 | | 7 6 | 1 1 | 10 | | 0.701110 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.025050 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.025050 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.023686 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.023686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0046 % Double Excitation Contribution : 99.9954 % ||T1||/||T2|| : 0.0068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.004739 | | 7 6 | 1 1 | 10 | | 0.004739 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.909357 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.363917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199995 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 1.1902636576 32.3887216975 2 1.2292115848 33.4485487096 3 1.5664479422 42.6252167997 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.427299332911446 @@ 4 2 -194.388351405676843 @@ 4 3 -194.051115048302194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6504 % Double Excitation Contribution (+/-): 0.0913 % / 0.2584 % ||T1||/||T2|| : 16.8825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.702364 | | 7 6 | 1 1 | 10 | | 0.702364 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004682 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.003895 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.003245 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002678 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.003862 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002956 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004675 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004634 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003002 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004488 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002553 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002688 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003028 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003180 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004682 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004634 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003002 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004488 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002956 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004675 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004001 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.002442 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.004034 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003475 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002455 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005652 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.003895 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.003245 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002678 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.003862 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002688 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002553 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003180 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003028 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002455 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005652 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004001 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002442 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.004034 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003475 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002422 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002749 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003595 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002422 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003595 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003773 | | 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | 0.002658 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.002420 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003773 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004670 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005482 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005482 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004670 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003348 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002719 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004287 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003248 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.005990 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002918 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003538 | | 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | -0.002371 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.004633 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005643 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003687 | | 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002669 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.003348 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002719 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004287 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007436 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.003143 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010454 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003248 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002918 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.004465 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007436 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.003143 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004633 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005643 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.004465 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010454 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.005990 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003538 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003687 | | 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | -0.002371 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002669 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003766 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002546 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002496 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004164 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003766 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002768 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002546 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004164 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002496 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002768 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004337 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003484 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004337 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005425 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005866 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003018 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004453 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004277 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004577 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.003401 | | 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002500 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.005866 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002442 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004217 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006679 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005425 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.004705 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006947 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006679 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.004705 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003018 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.002442 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004217 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004577 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006947 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.003401 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004453 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004277 | | 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002500 | | 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | -0.002891 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.005045 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002522 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003522 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002868 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005027 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.002947 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004190 | | 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002440 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002522 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.007470 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004153 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005458 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002720 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005027 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003522 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005458 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.002947 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004190 | | 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | -0.002891 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.005045 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.007470 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002720 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002868 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004153 | | 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199650 Printed all double excitations greater than 0.002365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5766 % Double Excitation Contribution (+/-): 0.0991 % / 0.3243 % ||T1||/||T2|| : 15.3357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.703761 | | 7 6 | 1 1 | 10 | | -0.703761 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.014100 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.014100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199576 Printed all double excitations greater than 0.013014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.6252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1993 % Double Excitation Contribution (+/-): 0.0075 % / 99.7932 % ||T1||/||T2|| : 0.0447 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 | 6 | | 0.030779 | | 3 2 | 1 1 | 4 | | 0.030779 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.501527 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.486740 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.501527 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.486740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.008929 Printed all double excitations greater than 0.199801 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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 0.7372731110 20.0622218912 2 0.8048299940 21.9005381892 3 1.5211265977 41.3919602811 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.880289879485531 @@ 5 2 -194.812732996535544 @@ 5 3 -194.096436392821090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5851 % Double Excitation Contribution : 1.4149 % ||T1||/||T2|| : 8.3472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.701785 | | 3 7 | 1 1 | 35 | | 0.701785 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.026518 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.038774 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026518 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.038774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4996 % Double Excitation Contribution : 1.5004 % ||T1||/||T2|| : 8.1024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.699795 | | 3 7 | 1 1 | 35 | | 0.699795 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.026107 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.037665 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026107 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.037665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8217 % Double Excitation Contribution : 3.1783 % ||T1||/||T2|| : 5.5194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.251583 | | 5 1 | 1 3 | 13 | | 0.948205 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.056845 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.057350 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.057350 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.041618 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.038896 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.039821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035656 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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 0.6657636856 18.1163514407 2 0.7081473584 19.2696698466 3 1.4518428268 39.5066529733 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.951799304932280 @@ 5 2 -194.909415632092816 @@ 5 3 -194.165720163662002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6529 % Double Excitation Contribution (+/-): 0.0935 % / 0.2536 % ||T1||/||T2|| : 16.9432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.702936 | | 3 7 | 1 1 | 35 | | 0.702936 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014659 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199653 Printed all double excitations greater than 0.011784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6108 % Double Excitation Contribution (+/-): 0.0875 % / 0.3018 % ||T1||/||T2|| : 15.9977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.705047 | | 3 7 | 1 1 | 35 | | -0.705047 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.013039 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014887 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.013039 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1394 % Double Excitation Contribution (+/-): 0.2393 % / 0.6213 % ||T1||/||T2|| : 10.7331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.342537 | | 5 1 | 1 3 | 13 | | 0.922712 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.022667 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.028091 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.022667 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.028091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018554 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.7796831628 21.2162581046 2 1.1420097039 31.0756648235 3 1.5110491000 41.1177376202 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.837879827701130 @@ 6 2 -194.475553286619459 @@ 6 3 -194.106513890487633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8599 % Double Excitation Contribution : 2.1401 % ||T1||/||T2|| : 6.7622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.986024 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.033227 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.037267 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.067169 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.047862 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.033416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.029258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2894 % Double Excitation Contribution : 1.7106 % ||T1||/||T2|| : 7.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.987094 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.037821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.1177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0072 % Double Excitation Contribution : 98.9928 % ||T1||/||T2|| : 0.1009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.027030 | | 2 5 | 1 2 | 16 | | 0.078833 | | 5 2 | 1 1 | 7 | | -0.054796 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.735293 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.618398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.020072 Printed all double excitations greater than 0.198990 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.7682722389 20.9057510693 2 1.0921080326 29.7177712729 3 1.4844867038 40.3949380524 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.849290751633646 @@ 6 2 -194.525454957923955 @@ 6 3 -194.133076286661748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4428 % Double Excitation Contribution (+/-): 0.1190 % / 0.4382 % ||T1||/||T2|| : 13.3594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.995104 | +-----------------------------------------------------------------------------+ | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.015082 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.027495 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017379 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.024760 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.1412 % / 0.3796 % ||T1||/||T2|| : 13.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.988197 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6921 % Double Excitation Contribution (+/-): 12.5756 % / 85.7324 % ||T1||/||T2|| : 0.1312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 16 | | 0.116660 | | 5 2 | 1 1 | 7 | | 0.054672 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.561690 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.349084 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.708290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.026016 Printed all double excitations greater than 0.198301 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.7796831628 21.2162581046 2 1.1420097039 31.0756648235 3 1.5110491000 41.1177376202 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.837879827701130 @@ 7 2 -194.475553286619459 @@ 7 3 -194.106513890487633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8599 % Double Excitation Contribution : 2.1401 % ||T1||/||T2|| : 6.7622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.986024 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.037267 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.033227 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.033416 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.047862 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.067169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.029258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2894 % Double Excitation Contribution : 1.7106 % ||T1||/||T2|| : 7.5802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.987094 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.037821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198282 Printed all double excitations greater than 0.026158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.1177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0072 % Double Excitation Contribution : 98.9928 % ||T1||/||T2|| : 0.1009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.027030 | | 3 5 | 1 2 | 16 | | 0.078833 | | 5 3 | 1 1 | 8 | | -0.054796 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.735293 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.618398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.020072 Printed all double excitations greater than 0.198990 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.7682722389 20.9057510693 2 1.0921080326 29.7177712729 3 1.4844867038 40.3949380524 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.849290751633646 @@ 7 2 -194.525454957923955 @@ 7 3 -194.133076286661719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4428 % Double Excitation Contribution (+/-): 0.1190 % / 0.4382 % ||T1||/||T2|| : 13.3594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.995104 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.015082 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017379 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018476 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.024760 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.027495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199442 Printed all double excitations greater than 0.014929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.1412 % / 0.3796 % ||T1||/||T2|| : 13.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.988197 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6921 % Double Excitation Contribution (+/-): 12.5756 % / 85.7324 % ||T1||/||T2|| : 0.1312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 16 | | 0.116660 | | 5 3 | 1 1 | 8 | | 0.054672 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.561690 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.349084 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.708290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.026016 Printed all double excitations greater than 0.198301 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 0.7372731114 20.0622219018 2 0.7398713927 20.1329247318 3 1.6083759670 43.7661363925 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.880289879093681 @@ 8 2 -194.877691597820444 @@ 8 3 -194.009187023474965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5851 % Double Excitation Contribution : 1.4149 % ||T1||/||T2|| : 8.3472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701785 | | 3 6 | 1 1 | 10 | | 0.701785 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.034078 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.026462 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.026462 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.034078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6253 % Double Excitation Contribution : 1.3747 % ||T1||/||T2|| : 8.4700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.701857 | | 3 6 | 1 1 | 10 | | 0.701857 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.033935 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.024650 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.024650 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.033935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.023450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.7661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0062 % Double Excitation Contribution : 99.9938 % ||T1||/||T2|| : 0.0079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.005427 | | 3 6 | 1 1 | 10 | | 0.005427 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.702611 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.702606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 0.7081473584 19.2696698466 2 0.7420902104 20.1933018349 3 1.5769818262 42.9118583657 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.909415632092845 @@ 8 2 -194.875472780043424 @@ 8 3 -194.040581164258526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6108 % Double Excitation Contribution (+/-): 0.0875 % / 0.3018 % ||T1||/||T2|| : 15.9977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.705047 | | 3 6 | 1 1 | 10 | | 0.705047 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015300 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.012625 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.012625 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199610 Printed all double excitations greater than 0.012477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5788 % Double Excitation Contribution (+/-): 0.0948 % / 0.3263 % ||T1||/||T2|| : 15.3765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.705242 | | 3 6 | 1 1 | 10 | | 0.705242 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015384 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013427 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.013427 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.015384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199578 Printed all double excitations greater than 0.012979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0018 % Double Excitation Contribution (+/-): 98.4894 % / 1.5088 % ||T1||/||T2|| : 0.0042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.002754 | | 3 6 | 1 1 | 10 | | 0.002754 | | 6 3 | 1 1 | 6 | | -0.001118 | | 7 2 | 1 1 | 4 | | 0.001118 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.986953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.000841 Printed all double excitations greater than 0.199998 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -195.6175629904884943 Iter. 1: Coupled cluster CC3 energy : -195.6210013641301657 Iter. 2: Coupled cluster CC3 energy : -195.6208542525895382 Iter. 3: Coupled cluster CC3 energy : -195.6208900947197549 Iter. 4: Coupled cluster CC3 energy : -195.6208928335619532 Iter. 5: Coupled cluster CC3 energy : -195.6208924605167851 Iter. 6: Coupled cluster CC3 energy : -195.6208925099386704 Iter. 7: Coupled cluster CC3 energy : -195.6208925111205303 CC3 energy converged to within 0.10D-07 is -195.620892511121 Final 2-norm of the CC vector function: 3.66273918D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -195.2803640429 Total RSTAR energy: -195.6175629905 Total CC3 energy: -195.6208925111 +--------------------------------------------+ ! 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: 2617 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= 1.540726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2420705430 33.7984587606 2 1.3537133454 36.8364139512 3 1.3826576688 37.6240290571 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.378821968151840 @@ 1 2 -194.267179165745176 @@ 1 3 -194.238234842299164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8002 % Double Excitation Contribution : 1.1998 % ||T1||/||T2|| : 9.0746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.701653 | | 7 7 | 1 1 | 34 | | 0.701653 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.024454 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.024454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0064 % Double Excitation Contribution : 99.9936 % ||T1||/||T2|| : 0.0080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.005613 | | 7 7 | 1 1 | 34 | | 0.005613 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.650096 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.650096 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | 0.223337 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.223337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5770 % Double Excitation Contribution : 64.4230 % ||T1||/||T2|| : 0.7431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.362211 | | 6 6 | 1 1 | 32 | | 0.318833 | | 7 7 | 1 1 | 34 | | 0.318833 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.514954 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.514954 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.177109 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.177109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.119293 Printed all double excitations greater than 0.160528 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= 1.382658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.242119 33.799777 2 1.361958 37.060764 3 1.388300 37.777575 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= 1.388300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.242118 33.799748 2 1.361677 37.053120 3 1.388118 37.772617 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= 1.388118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.242118 33.799749 2 1.361686 37.053357 3 1.388123 37.772739 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -194.232769865777726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8041 % Double Excitation Contribution : 1.1959 % ||T1||/||T2|| : 9.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.701666 | | 7 7 | 1 1 | 34 | | 0.701666 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.024292 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.024292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0031 % Double Excitation Contribution : 99.9969 % ||T1||/||T2|| : 0.0056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.003884 | | 7 7 | 1 1 | 34 | | 0.003884 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.649296 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.649296 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | 0.224818 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.224818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.1620 % Double Excitation Contribution : 55.8380 % ||T1||/||T2|| : 0.8893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.137263 | | 5 5 | 1 2 | 26 | | 0.384523 | | 6 6 | 1 1 | 32 | | 0.364166 | | 7 7 | 1 1 | 34 | | 0.364166 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.477072 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.477072 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.165463 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.165463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.132909 Printed all double excitations greater than 0.149450 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= 1.361686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.242123 33.799888 2 1.362993 37.088915 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= 1.362993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.242123 33.799881 2 1.362931 37.087244 Converged root to diff. 0.000061 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -194.257961323226027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8042 % Double Excitation Contribution : 1.1958 % ||T1||/||T2|| : 9.0899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.701666 | | 7 7 | 1 1 | 34 | | 0.701666 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.024292 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.024292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0027 % Double Excitation Contribution : 99.9973 % ||T1||/||T2|| : 0.0052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.003641 | | 7 7 | 1 1 | 34 | | 0.003641 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.649178 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.649178 | | 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | 0.225014 | | 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.225014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199997 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.242123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.242159 33.800876 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -194.378733148092607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8074 % Double Excitation Contribution : 1.1926 % ||T1||/||T2|| : 9.1023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.701678 | | 7 7 | 1 1 | 34 | | 0.701678 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.024127 | | 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.024127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021841 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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= 1.487292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1301147170 30.7519857660 2 1.1897364875 32.3743766693 3 1.4548381853 39.5881608235 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -194.490777794107117 @@ 1 2 -194.431156023646849 @@ 1 3 -194.166054325820028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7246 % Double Excitation Contribution (+/-): 0.1145 % / 0.1609 % ||T1||/||T2|| : 19.0301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.686427 | | 7 7 | 1 1 | 34 | | 0.686427 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199724 Printed all double excitations greater than 0.010495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6268 % Double Excitation Contribution (+/-): 0.0975 % / 0.2757 % ||T1||/||T2|| : 16.3385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.702285 | | 7 7 | 1 1 | 34 | | -0.702285 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015113 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.012381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199626 Printed all double excitations greater than 0.012218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1572 % Double Excitation Contribution (+/-): 0.0069 % / 99.8359 % ||T1||/||T2|| : 0.0397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.024281 | | 3 3 | 1 1 | 18 | | -0.024281 | | 6 6 | 1 1 | 32 | | 0.013834 | | 7 7 | 1 1 | 34 | | -0.013834 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.991860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.007929 Printed all double excitations greater than 0.199843 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= 1.454838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.130109 30.751830 2 1.189737 32.374392 3 1.455563 39.607878 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= 1.455563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.130109 30.751833 2 1.189737 32.374392 3 1.455547 39.607440 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -194.165345814258160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7246 % Double Excitation Contribution (+/-): 0.1145 % / 0.1609 % ||T1||/||T2|| : 19.0301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.686427 | | 7 7 | 1 1 | 34 | | 0.686427 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199724 Printed all double excitations greater than 0.010495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6268 % Double Excitation Contribution (+/-): 0.0975 % / 0.2757 % ||T1||/||T2|| : 16.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.702285 | | 7 7 | 1 1 | 34 | | -0.702285 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015114 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.012380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199626 Printed all double excitations greater than 0.012218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1567 % Double Excitation Contribution (+/-): 0.0069 % / 99.8364 % ||T1||/||T2|| : 0.0396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.024279 | | 3 3 | 1 1 | 18 | | -0.024279 | | 6 6 | 1 1 | 32 | | 0.013754 | | 7 7 | 1 1 | 34 | | -0.013754 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.991846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.007918 Printed all double excitations greater than 0.199843 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= 1.189737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.130094 30.751434 2 1.189777 32.375486 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -194.431115257150282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7255 % Double Excitation Contribution (+/-): 0.1141 % / 0.1605 % ||T1||/||T2|| : 19.0597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.686397 | | 7 7 | 1 1 | 34 | | 0.686397 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199725 Printed all double excitations greater than 0.010479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6281 % Double Excitation Contribution (+/-): 0.0972 % / 0.2748 % ||T1||/||T2|| : 16.3665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.702285 | | 7 7 | 1 1 | 34 | | -0.702285 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015076 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.012288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199628 Printed all double excitations greater than 0.012197 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.130094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.130096 30.751466 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -194.490796899648814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7256 % Double Excitation Contribution (+/-): 0.1140 % / 0.1604 % ||T1||/||T2|| : 19.0646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.686393 | | 7 7 | 1 1 | 34 | | 0.686393 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199725 Printed all double excitations greater than 0.010476 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.660820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6338226987 17.2471929745 2 1.5257783867 41.5185419000 3 1.6133477734 43.9014261260 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.987069812449448 @@ 2 2 -194.095114124412703 @@ 2 3 -194.007544737731024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3840 % Double Excitation Contribution : 2.6160 % ||T1||/||T2|| : 6.1013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.985593 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.058144 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.036027 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.075463 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0612 % Double Excitation Contribution : 99.9388 % ||T1||/||T2|| : 0.0248 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 | 7 | | 0.016510 | | 2 1 | 1 3 | 5 | | -0.017243 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.618558 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.747975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.004949 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2031 % Double Excitation Contribution : 97.7969 % ||T1||/||T2|| : 0.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.076782 | | 2 1 | 1 3 | 5 | | -0.116946 | | 5 6 | 1 1 | 17 | | -0.036749 | | 5 6 | 2 1 | 18 | | -0.030311 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.725193 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.622118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.029686 Printed all double excitations greater than 0.197785 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= 1.613348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633718 17.244340 2 1.527231 41.558071 3 1.583567 43.091043 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= 1.583567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633652 17.242552 2 1.528122 41.582317 3 1.584416 43.114139 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= 1.584416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633654 17.242607 2 1.528098 41.581668 3 1.584392 43.113486 Converged root to diff. 0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.036501009487125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3913 % Double Excitation Contribution : 2.6087 % ||T1||/||T2|| : 6.1101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.985631 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.058029 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.035956 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.075344 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0633 % Double Excitation Contribution : 99.9367 % ||T1||/||T2|| : 0.0252 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 | 7 | | 0.016717 | | 2 1 | 1 3 | 5 | | -0.017613 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.619872 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.746860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.005033 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution : 99.9999 % ||T1||/||T2|| : 0.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 4 1 | 20 | | -0.000620 | | 8 7 | 1 1 | 23 | | -0.000621 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.487315 | | 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | 0.487322 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.487320 | | 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | 0.487318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.000400 Printed all double excitations greater than 0.200000 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= 1.528098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633535 17.239357 2 1.529747 41.626523 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= 1.529747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633539 17.239461 2 1.529702 41.625298 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -194.091190916892202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3964 % Double Excitation Contribution : 2.6036 % ||T1||/||T2|| : 6.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.985657 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.057950 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.035906 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.075263 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0648 % Double Excitation Contribution : 99.9352 % ||T1||/||T2|| : 0.0255 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 | 7 | | 0.016862 | | 2 1 | 1 3 | 5 | | -0.017879 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.620791 | | 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.746079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.005092 Printed all double excitations greater than 0.199935 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632062 17.199278 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632060 17.199219 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -194.988832824480767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4622 % Double Excitation Contribution : 2.5378 % ||T1||/||T2|| : 6.1972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.985996 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.056899 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.035254 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.074115 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.058398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031861 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.630909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6023693827 16.3913047100 2 1.5005923422 40.8331947667 3 1.5171095679 41.2826513421 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -195.018523128380764 @@ 2 2 -194.120300168899661 @@ 2 3 -194.103782943172007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2405 % Double Excitation Contribution (+/-): 0.1985 % / 0.5610 % ||T1||/||T2|| : 11.4308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.993498 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.017841 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.035297 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025270 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.8332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2496 % Double Excitation Contribution (+/-): 56.2236 % / 43.5269 % ||T1||/||T2|| : 0.0500 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 | 7 | | -0.040790 | | 2 1 | 1 3 | 5 | | -0.027769 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.494578 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.738936 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | -0.311784 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.266709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.009992 Printed all double excitations greater than 0.199750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1852 % Double Excitation Contribution (+/-): 10.2110 % / 89.6037 % ||T1||/||T2|| : 0.0431 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 | 7 | | -0.035389 | | 2 1 | 1 3 | 5 | | -0.021968 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.305450 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.313638 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.415307 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.766278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.008608 Printed all double excitations greater than 0.199815 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= 1.517110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602111 16.384266 2 1.503890 40.922929 3 1.520479 41.374328 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= 1.520479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602120 16.384532 2 1.503795 40.920357 3 1.520382 41.371693 Converged root to diff. 0.000097 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -194.100510730894626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2436 % Double Excitation Contribution (+/-): 0.1976 % / 0.5588 % ||T1||/||T2|| : 11.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.993515 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.017787 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.035209 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025185 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2631 % Double Excitation Contribution (+/-): 55.5206 % / 44.2163 % ||T1||/||T2|| : 0.0514 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 | 7 | | -0.041608 | | 2 1 | 1 3 | 5 | | -0.028885 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.499082 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.734203 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | -0.308209 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.274681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.010259 Printed all double excitations greater than 0.199737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1861 % Double Excitation Contribution (+/-): 10.7580 % / 89.0558 % ||T1||/||T2|| : 0.0432 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 | 7 | | -0.035237 | | 2 1 | 1 3 | 5 | | -0.022401 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.300395 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.321920 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.418519 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.763051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008629 Printed all double excitations greater than 0.199814 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= 1.503795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602072 16.383222 2 1.504263 40.933073 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= 1.504263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602074 16.383258 2 1.504250 40.932718 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -194.116642749671826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2436 % Double Excitation Contribution (+/-): 0.1976 % / 0.5588 % ||T1||/||T2|| : 11.4546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.993515 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.017787 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.035210 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025184 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2648 % Double Excitation Contribution (+/-): 55.4440 % / 44.2912 % ||T1||/||T2|| : 0.0515 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 | 7 | | -0.041711 | | 2 1 | 1 3 | 5 | | -0.029026 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.499597 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.733683 | | 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | -0.308116 | | 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.275180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.010293 Printed all double excitations greater than 0.199735 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.602074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600550 16.341809 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600548 16.341733 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -195.020344860278016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2632 % Double Excitation Contribution (+/-): 0.1924 % / 0.5445 % ||T1||/||T2|| : 11.6067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.993622 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.017447 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.034635 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024655 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017168 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.660820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6338226984 17.2471929681 2 1.5257783870 41.5185419087 3 1.6133477753 43.9014261767 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.987069812686599 @@ 3 2 -194.095114124090543 @@ 3 3 -194.007544735867612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3840 % Double Excitation Contribution : 2.6160 % ||T1||/||T2|| : 6.1013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.985593 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059715 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.036027 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.075463 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.058144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197367 Printed all double excitations greater than 0.032348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0612 % Double Excitation Contribution : 99.9388 % ||T1||/||T2|| : 0.0248 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 | 8 | | 0.016510 | | 3 1 | 1 3 | 5 | | -0.017243 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.618561 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | -0.747972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.004949 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2031 % Double Excitation Contribution : 97.7969 % ||T1||/||T2|| : 0.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.076781 | | 3 1 | 1 3 | 5 | | -0.116946 | | 5 7 | 1 1 | 18 | | -0.036749 | | 5 7 | 2 1 | 19 | | -0.030311 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.621899 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.725412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.029686 Printed all double excitations greater than 0.197785 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= 1.613348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633718 17.244340 2 1.527231 41.558073 3 1.583567 43.091043 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= 1.583567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633652 17.242553 2 1.528122 41.582317 3 1.584416 43.114139 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= 1.584416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633654 17.242608 2 1.528098 41.581667 3 1.584392 43.113486 Converged root to diff. 0.000024 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.036501009387507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3913 % Double Excitation Contribution : 2.6087 % ||T1||/||T2|| : 6.1101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.985631 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059593 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.035956 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.075344 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.058029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197374 Printed all double excitations greater than 0.032303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.5817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0633 % Double Excitation Contribution : 99.9367 % ||T1||/||T2|| : 0.0252 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 | 8 | | 0.016717 | | 3 1 | 1 3 | 5 | | -0.017613 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.619872 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | -0.746860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.005033 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0001 % Double Excitation Contribution : 99.9999 % ||T1||/||T2|| : 0.0010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 4 1 | 21 | | -0.000621 | | 8 6 | 1 1 | 17 | | 0.000620 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.487307 | | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.487335 | | 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | -0.487319 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | -0.487315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.000400 Printed all double excitations greater than 0.200000 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= 1.528098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633535 17.239357 2 1.529747 41.626523 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= 1.529747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633539 17.239461 2 1.529702 41.625298 Converged root to diff. 0.000045 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -194.091190902740038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3964 % Double Excitation Contribution : 2.6036 % ||T1||/||T2|| : 6.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.985657 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059512 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.035906 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.075263 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.057951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032272 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0648 % Double Excitation Contribution : 99.9352 % ||T1||/||T2|| : 0.0255 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 | 8 | | 0.016862 | | 3 1 | 1 3 | 5 | | -0.017879 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.620791 | | 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | -0.746079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.005092 Printed all double excitations greater than 0.199935 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632062 17.199278 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632060 17.199219 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -194.988832824523115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4622 % Double Excitation Contribution : 2.5378 % ||T1||/||T2|| : 6.1972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.985996 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.058398 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.035254 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.074115 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.056899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197446 Printed all double excitations greater than 0.031861 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.630909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6023693828 16.3913047106 2 1.5005923421 40.8331947635 3 1.5171095694 41.2826513805 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -195.018523128360044 @@ 3 2 -194.120300169017582 @@ 3 3 -194.103782941761040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2405 % Double Excitation Contribution (+/-): 0.1985 % / 0.5610 % ||T1||/||T2|| : 11.4308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.993498 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030374 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.017841 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.035297 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199239 Printed all double excitations greater than 0.017430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.8332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2496 % Double Excitation Contribution (+/-): 56.2236 % / 43.5269 % ||T1||/||T2|| : 0.0500 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 | 8 | | 0.040790 | | 3 1 | 1 3 | 5 | | 0.027769 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.311789 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.494573 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.738936 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.266714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.009992 Printed all double excitations greater than 0.199750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1852 % Double Excitation Contribution (+/-): 10.2110 % / 89.6037 % ||T1||/||T2|| : 0.0431 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 | 8 | | 0.035389 | | 3 1 | 1 3 | 5 | | 0.021968 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.415353 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.305496 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.313637 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.766232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008608 Printed all double excitations greater than 0.199815 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= 1.517110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602111 16.384266 2 1.503890 40.922931 3 1.520479 41.374328 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= 1.520479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602121 16.384533 2 1.503795 40.920355 3 1.520382 41.371694 Converged root to diff. 0.000097 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -194.100510674882258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2436 % Double Excitation Contribution (+/-): 0.1976 % / 0.5588 % ||T1||/||T2|| : 11.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.993515 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030290 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.017787 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.035209 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2631 % Double Excitation Contribution (+/-): 55.5181 % / 44.2188 % ||T1||/||T2|| : 0.0514 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 | 8 | | 0.041610 | | 3 1 | 1 3 | 5 | | 0.028877 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.308227 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.499094 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.734186 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.274684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.010258 Printed all double excitations greater than 0.199737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1861 % Double Excitation Contribution (+/-): 10.7578 % / 89.0560 % ||T1||/||T2|| : 0.0432 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 | 8 | | 0.035237 | | 3 1 | 1 3 | 5 | | 0.022402 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | -0.418549 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.300424 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.321918 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.763026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.008629 Printed all double excitations greater than 0.199814 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= 1.503795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602072 16.383218 2 1.504262 40.933064 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= 1.504262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.602074 16.383254 2 1.504249 40.932710 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -194.116643053657469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2436 % Double Excitation Contribution (+/-): 0.1976 % / 0.5588 % ||T1||/||T2|| : 11.4545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.993515 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030290 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.017787 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.035209 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2632 % Double Excitation Contribution (+/-): 55.5151 % / 44.2216 % ||T1||/||T2|| : 0.0514 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 | 8 | | 0.041624 | | 3 1 | 1 3 | 5 | | 0.028885 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.308224 | | 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.499111 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.734160 | | 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | -0.274696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.010261 Printed all double excitations greater than 0.199737 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.602074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600550 16.341810 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.600550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.600548 16.341733 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -195.020344848201432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2632 % Double Excitation Contribution (+/-): 0.1924 % / 0.5445 % ||T1||/||T2|| : 11.6067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.993622 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029749 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.017447 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.034635 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017168 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.555727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2289872384 33.4424439333 2 1.2420658752 33.7983317447 3 1.3528873833 36.8139383803 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.391905272719413 @@ 4 2 -194.378826635898747 @@ 4 3 -194.268005127800080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7235 % Double Excitation Contribution : 1.2765 % ||T1||/||T2|| : 8.7943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.700651 | | 7 6 | 1 1 | 10 | | -0.700651 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004588 | | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009704 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.009622 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005264 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009469 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004769 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009469 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005527 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005527 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006365 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006365 | | 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | -0.004588 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009704 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004769 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009469 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009469 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008491 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011493 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011493 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.009622 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005264 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005527 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005527 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006365 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006365 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011493 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008491 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011493 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007443 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005336 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007443 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007645 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005336 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007443 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007443 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007645 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007645 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007645 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.005955 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.005955 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.005351 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.006604 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.006604 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.005351 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007457 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006230 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008305 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.006604 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.011628 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.005955 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.004555 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.009552 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007457 | | 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.005310 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006230 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.008305 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.006880 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.018285 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.006604 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.005955 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018285 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.006880 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007457 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.009552 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.018285 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.018285 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.011628 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007457 | | 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.005310 | | 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.004555 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007768 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005228 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005228 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.008498 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.008498 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007768 | | 1 2 7 5 | 1 1 1 2 | 19 16 | 1348 | -0.005242 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005457 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005228 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.008498 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005228 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.008498 | | 3 1 5 6 | 1 3 2 1 | 16 20 | 1437 | 0.005242 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005457 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.009073 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.009073 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.009073 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.009073 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011365 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012054 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.006118 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.008650 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013899 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.007696 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012054 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.005103 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008633 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013899 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011365 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.007369 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013263 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013899 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.007369 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.006118 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.005103 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008633 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013899 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013263 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.007696 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.008650 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.005490 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006331 | | 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.004651 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005525 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008548 | | 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.004995 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.008875 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.017083 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009549 | | 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.004995 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.005697 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005525 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.017083 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011570 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004672 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.005697 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.005452 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008875 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008548 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011570 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.017083 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009549 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.005490 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006331 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.017083 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004672 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005452 | | 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.004651 | | 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.004995 | | 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.004995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.004519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4867 % Double Excitation Contribution : 1.5133 % ||T1||/||T2|| : 8.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.700539 | | 7 6 | 1 1 | 10 | | 0.700539 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.025402 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.025402 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.029731 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.029731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.024603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0035 % Double Excitation Contribution : 99.9965 % ||T1||/||T2|| : 0.0059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.004163 | | 7 6 | 1 1 | 10 | | -0.004163 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.931418 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.319733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199996 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= 1.352887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.229030 33.443617 2 1.242128 33.800028 3 1.363422 37.100603 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= 1.363422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.229029 33.443577 2 1.242126 33.799962 3 1.362907 37.086579 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= 1.362907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.229029 33.443579 2 1.242126 33.799966 3 1.362932 37.087267 Converged root to diff. -0.000025 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -194.257960476741033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7268 % Double Excitation Contribution : 1.2732 % ||T1||/||T2|| : 8.8059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.700660 | | 7 6 | 1 1 | 10 | | -0.700660 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004581 | | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009701 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.009578 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005262 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009466 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004764 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009466 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005525 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005525 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006364 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006364 | | 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | -0.004581 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009701 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004764 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009466 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009466 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008484 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011491 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011491 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.009578 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005262 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005525 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005525 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006364 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006364 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011491 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008484 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011491 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007439 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005322 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007439 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007644 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005322 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007439 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007439 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007644 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007644 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007644 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.005953 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.005953 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.005359 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.006602 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.006602 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.005359 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007455 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006230 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008299 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.006602 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.011614 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.005953 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.004557 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.009555 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007455 | | 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.005311 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006230 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.008299 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.006884 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.018263 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.006602 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.005953 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018263 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.006884 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007455 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.009555 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.018263 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.018263 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.011614 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007455 | | 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.005311 | | 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.004557 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007765 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005226 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005226 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.008495 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.008495 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007765 | | 1 2 7 5 | 1 1 1 2 | 19 16 | 1348 | -0.005238 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005456 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005226 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.008495 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005226 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.008495 | | 3 1 5 6 | 1 3 2 1 | 16 20 | 1437 | 0.005238 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005456 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.009067 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.009067 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.009067 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.009067 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011359 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012043 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.006111 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.008646 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013889 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.007690 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012043 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.005100 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008630 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013889 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011359 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.007365 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013258 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013889 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.007365 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.006111 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.005100 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008630 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013889 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013258 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.007690 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.008646 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.005480 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006300 | | 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.004648 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005523 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008510 | | 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.004993 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.008835 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.016958 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009548 | | 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.004993 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.005692 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005523 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.016958 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011568 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004671 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.005692 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.005449 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008835 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008510 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011568 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.016958 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009548 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.005480 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006300 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.016958 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004671 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005449 | | 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.004648 | | 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.004993 | | 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.004993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.004513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4953 % Double Excitation Contribution : 1.5047 % ||T1||/||T2|| : 8.0908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.700568 | | 7 6 | 1 1 | 10 | | 0.700568 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.025373 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.025373 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.029436 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.029436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198490 Printed all double excitations greater than 0.024533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution : 99.9986 % ||T1||/||T2|| : 0.0038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.002609 | | 7 6 | 1 1 | 10 | | -0.002609 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.930211 | | 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.322433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199999 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= 1.242126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.229053 33.444220 2 1.242158 33.800833 Converged root to diff. -0.000032 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -194.378734720579871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7280 % Double Excitation Contribution : 1.2720 % ||T1||/||T2|| : 8.8100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.700665 | | 7 6 | 1 1 | 10 | | -0.700665 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004577 | | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009700 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.009569 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005260 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009464 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004761 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009464 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005523 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005523 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006364 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006364 | | 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | -0.004577 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009700 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004761 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009464 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009464 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008481 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011489 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011489 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.009569 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005260 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005523 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005523 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006364 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006364 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011489 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008481 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011489 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007436 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005317 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007436 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007643 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005317 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007436 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007436 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007643 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007643 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007643 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.005951 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.005951 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.005366 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.006600 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.006600 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.005366 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007454 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006231 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008294 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.006600 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.011606 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.005951 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.004559 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.009557 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007454 | | 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.005312 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006231 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.008294 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.006886 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.018253 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.006600 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.005951 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018253 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.006886 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007454 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.009557 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.018253 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.018253 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.011606 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007454 | | 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.005312 | | 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.004559 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007764 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005225 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005225 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.008492 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.008492 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007764 | | 1 2 7 5 | 1 1 1 2 | 19 16 | 1348 | -0.005241 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005455 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005225 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.008492 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005225 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.008492 | | 3 1 5 6 | 1 3 2 1 | 16 20 | 1437 | 0.005241 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005455 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.009064 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.009064 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.009064 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.009064 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011357 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012037 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.006104 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.008644 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013880 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.007691 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012037 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.005099 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008629 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013880 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011357 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.007367 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013256 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013880 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.007367 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.006104 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.005099 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008629 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013880 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013256 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.007691 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.008644 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.005475 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006287 | | 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.004645 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005521 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008491 | | 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.004993 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.008814 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.016936 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009545 | | 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.004993 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.005688 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005521 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.016936 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011565 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004670 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.005688 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.005446 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008814 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008491 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011565 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.016936 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009545 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.005475 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006287 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.016936 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004670 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005446 | | 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.004645 | | 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.004993 | | 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.004993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.004511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5001 % Double Excitation Contribution : 1.4999 % ||T1||/||T2|| : 8.1037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.700586 | | 7 6 | 1 1 | 10 | | 0.700586 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.025370 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.025370 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.029250 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.029250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024494 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.229053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.229054 33.444269 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -194.391838195147699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.4443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7280 % Double Excitation Contribution : 1.2720 % ||T1||/||T2|| : 8.8100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.700665 | | 7 6 | 1 1 | 10 | | -0.700665 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | 0.004577 | | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009700 | | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.009569 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005260 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009464 | | 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004761 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009464 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005523 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005523 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006364 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006364 | | 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | -0.004577 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009700 | | 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004761 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009464 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009464 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008481 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011489 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011489 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.009569 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005260 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005523 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005523 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006364 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006364 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011489 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008481 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011489 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007436 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.005317 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007436 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007643 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.005317 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007436 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007436 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007643 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007643 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007643 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.005951 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.005951 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.005366 | | 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.006600 | | 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.006600 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.005366 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007454 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006231 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008294 | | 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.006600 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.011606 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.005951 | | 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.004559 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.009557 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007454 | | 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.005312 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006231 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.008294 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.006886 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.018253 | | 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.006600 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.005951 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018253 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.006886 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007454 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.009557 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.018253 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.018253 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.011606 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007454 | | 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.005312 | | 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.004559 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007764 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005225 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005225 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.008492 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.008492 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007764 | | 1 2 7 5 | 1 1 1 2 | 19 16 | 1348 | -0.005241 | | 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005455 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005225 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.008492 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005225 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.008492 | | 3 1 5 6 | 1 3 2 1 | 16 20 | 1437 | 0.005241 | | 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005455 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.009064 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.009064 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.009064 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.009064 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011357 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012037 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.006104 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.008644 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013880 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.007691 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012037 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.005099 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008629 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013880 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011357 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.007367 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013256 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013880 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.007367 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.006104 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.005099 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008629 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013880 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013256 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.007691 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.008644 | | 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | -0.005475 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006287 | | 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.004645 | | 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005521 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008491 | | 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.004993 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.008814 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.016936 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009545 | | 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.004993 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.005688 | | 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.005521 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.016936 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011565 | | 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004670 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.005688 | | 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.005446 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008814 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008491 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011565 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.016936 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009545 | | 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | 0.005475 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006287 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.016936 | | 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004670 | | 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.005446 | | 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.004645 | | 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.004993 | | 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.004993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.004511 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.566448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1897244400 32.3740488396 2 1.2284814321 33.4286802443 3 1.2998207049 35.3699206060 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -194.431168071166610 @@ 4 2 -194.392411078998151 @@ 4 3 -194.321071806186694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6264 % Double Excitation Contribution (+/-): 0.0976 % / 0.2760 % ||T1||/||T2|| : 16.3290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.702285 | | 7 6 | 1 1 | 10 | | 0.702285 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004740 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004645 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.003771 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002730 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004044 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002986 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004735 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004803 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003038 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004560 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002633 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002764 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003066 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003213 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004740 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004803 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003038 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004560 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002986 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004735 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004303 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.002520 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.004125 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003499 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002461 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005708 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004645 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.003771 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002730 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004044 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002764 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002633 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003213 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003066 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002461 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005708 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004303 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002520 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.004125 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003499 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002613 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002782 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003695 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002613 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003695 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003807 | | 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | 0.002688 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.002453 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003807 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004783 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005867 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005867 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004783 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003245 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002713 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004317 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003309 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.006076 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002973 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003599 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.004462 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005730 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003735 | | 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002659 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.003245 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002713 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004317 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007762 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.002955 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010780 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003309 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002973 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.004341 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007762 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.002955 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004462 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005730 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.004341 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010780 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.006076 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003599 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003735 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002659 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003820 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002585 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002536 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004243 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003820 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002806 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002585 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004243 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002536 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002806 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004469 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003578 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004469 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005525 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006028 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003127 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004545 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004335 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004712 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.003443 | | 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002552 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006028 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002499 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004276 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006856 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005525 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.004810 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007048 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006856 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.004810 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003127 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.002499 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004276 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004712 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007048 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.003443 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004545 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004335 | | 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002552 | | 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | -0.003068 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.005492 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002488 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002589 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004006 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002969 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005548 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.003079 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004245 | | 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002469 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.002446 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002589 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.009348 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004221 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005556 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.002446 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002799 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005548 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004006 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005556 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.003079 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004245 | | 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | -0.003068 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.005492 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002488 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.009348 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002799 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002969 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004221 | | 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199626 Printed all double excitations greater than 0.002445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5231 % Double Excitation Contribution (+/-): 0.1070 % / 0.3699 % ||T1||/||T2|| : 14.4456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.703565 | | 7 6 | 1 1 | 10 | | -0.703565 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.014496 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.014496 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.015878 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.015878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199522 Printed all double excitations greater than 0.013812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0408 % Double Excitation Contribution (+/-): 0.1082 % / 99.8510 % ||T1||/||T2|| : 0.0202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.014254 | | 7 6 | 1 1 | 10 | | -0.014254 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.931850 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.318006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.004039 Printed all double excitations greater than 0.199959 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= 1.299821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.189762 32.375063 2 1.228553 33.430617 3 1.314203 35.761272 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= 1.314203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.189761 32.375057 2 1.228552 33.430587 3 1.313486 35.741767 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= 1.313486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.189762 32.375058 2 1.228552 33.430588 3 1.313522 35.742743 Converged root to diff. -0.000036 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -194.307370845739484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6275 % Double Excitation Contribution (+/-): 0.0973 % / 0.2752 % ||T1||/||T2|| : 16.3549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.702285 | | 7 6 | 1 1 | 10 | | 0.702285 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004738 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004596 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.003744 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002729 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004039 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002985 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004734 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004796 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003037 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004558 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002630 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002761 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003065 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003213 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004738 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004796 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003037 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004558 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002985 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004734 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004288 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.002517 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.004123 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003499 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002461 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005707 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004596 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.003744 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002729 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004039 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002761 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002630 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003213 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003065 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002461 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005707 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004288 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002517 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.004123 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003499 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002604 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002783 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003691 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002604 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003691 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003806 | | 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | 0.002688 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.002453 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003806 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004781 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005848 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005848 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004781 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003244 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002709 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004312 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003307 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.006066 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002972 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003596 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.004463 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005729 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003734 | | 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002660 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.003244 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002709 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004312 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007738 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.002959 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010757 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003307 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002972 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.004330 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007738 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.002959 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004463 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005729 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.004330 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010757 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.006066 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003596 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003734 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002660 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003818 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002584 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002535 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004241 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003818 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002805 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002584 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004241 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002535 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002805 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004465 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003575 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004465 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005522 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006021 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003121 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004543 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004333 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004708 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.003441 | | 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002551 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006021 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002499 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004275 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006849 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005522 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.004804 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007046 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006849 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.004804 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003121 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.002499 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004275 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004708 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007046 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.003441 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004543 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004333 | | 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002551 | | 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | -0.003057 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.005471 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002469 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002588 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003983 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002966 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005521 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.003064 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004246 | | 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002469 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.002443 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002588 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.009276 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004221 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005556 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.002443 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002797 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005521 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003983 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005556 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.003064 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004246 | | 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | -0.003057 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.005471 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002469 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.009276 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002797 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002966 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004221 | | 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199627 Printed all double excitations greater than 0.002441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5280 % Double Excitation Contribution (+/-): 0.1066 % / 0.3654 % ||T1||/||T2|| : 14.5211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.703579 | | 7 6 | 1 1 | 10 | | -0.703579 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.014467 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.014467 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.015644 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.015644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199527 Printed all double excitations greater than 0.013741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0100 % Double Excitation Contribution (+/-): 0.1108 % / 99.8792 % ||T1||/||T2|| : 0.0100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.007026 | | 7 6 | 1 1 | 10 | | -0.007026 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.930386 | | 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.321579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.002002 Printed all double excitations greater than 0.199990 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= 1.228552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.189778 32.375499 2 1.228570 33.431100 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -194.392322167851546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6279 % Double Excitation Contribution (+/-): 0.0972 % / 0.2749 % ||T1||/||T2|| : 16.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.702286 | | 7 6 | 1 1 | 10 | | 0.702286 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004737 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004591 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.003740 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002729 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004036 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002984 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004732 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004793 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003036 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004556 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002630 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002761 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003065 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003212 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004737 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004793 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003036 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004556 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002984 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004732 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004286 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.002516 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.004122 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003498 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002461 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005706 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004591 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.003740 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002729 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004036 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002761 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002630 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003212 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003065 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002461 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005706 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004286 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002516 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.004122 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003498 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002603 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002781 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003691 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002603 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003691 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003805 | | 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | 0.002687 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.002452 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003805 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004778 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005846 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005846 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004778 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003244 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002708 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004311 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003307 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.006064 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002971 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003595 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.004463 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005727 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003734 | | 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002660 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.003244 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002708 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004311 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007734 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.002958 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010754 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003307 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002971 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.004330 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007734 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.002958 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004463 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005727 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.004330 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010754 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.006064 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003595 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003734 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002660 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003817 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002584 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002534 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004240 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003817 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002805 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002584 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004240 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002534 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002805 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004464 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003574 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004464 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005520 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006019 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003119 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004541 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004332 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004704 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.003440 | | 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002550 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006019 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002497 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004274 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006845 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005520 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.004803 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007043 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006845 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.004803 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003119 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.002497 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004274 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004704 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007043 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.003440 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004541 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004332 | | 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002550 | | 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | -0.003056 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.005468 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002467 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002587 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003980 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002965 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005518 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.003060 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004244 | | 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002468 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.002441 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002587 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.009253 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004219 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005553 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.002441 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002796 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005518 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003980 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005553 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.003060 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004244 | | 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | -0.003056 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.005468 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002467 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.009253 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002796 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002965 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004219 | | 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199628 Printed all double excitations greater than 0.002440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5286 % Double Excitation Contribution (+/-): 0.1065 % / 0.3650 % ||T1||/||T2|| : 14.5302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.703582 | | 7 6 | 1 1 | 10 | | -0.703582 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.014463 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.014463 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.015615 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.015615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013732 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.189778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.189778 32.375515 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -194.431114194450515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6279 % Double Excitation Contribution (+/-): 0.0972 % / 0.2749 % ||T1||/||T2|| : 16.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.702286 | | 7 6 | 1 1 | 10 | | 0.702286 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004737 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004591 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.003740 | | 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002729 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.004036 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002984 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004732 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004793 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.003036 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004556 | | 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | 0.002630 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002761 | | 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003065 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003212 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004737 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004793 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003036 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004556 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002984 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004732 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004286 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.002516 | | 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.004122 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003498 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002461 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005706 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004591 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.003740 | | 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002729 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.004036 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002761 | | 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | -0.002630 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003212 | | 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003065 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002461 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005706 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004286 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.002516 | | 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.004122 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003498 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002603 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | 0.002781 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003691 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002603 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003691 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003805 | | 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | 0.002687 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.002452 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003805 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004778 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005846 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005846 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004778 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003244 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002708 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004311 | | 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.003307 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.006064 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.002971 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003595 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.004463 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005727 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003734 | | 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.002660 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.003244 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002708 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004311 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007734 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.002958 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010754 | | 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.003307 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.002971 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.004330 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007734 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.002958 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.004463 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005727 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.004330 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010754 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.006064 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003595 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003734 | | 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.002660 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003817 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002584 | | 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | 0.002534 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.004240 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003817 | | 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002805 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002584 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.004240 | | 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | 0.002534 | | 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002805 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004464 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003574 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004464 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005520 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006019 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.003119 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.004541 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.004332 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004704 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.003440 | | 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002550 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006019 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.002497 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.004274 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006845 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005520 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.004803 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007043 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006845 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.004803 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.003119 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.002497 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004274 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004704 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007043 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.003440 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.004541 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.004332 | | 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002550 | | 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | -0.003056 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.005468 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.002467 | | 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002587 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003980 | | 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.002965 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005518 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.003060 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004244 | | 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002468 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.002441 | | 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002587 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.009253 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004219 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005553 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.002441 | | 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | -0.002796 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005518 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003980 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005553 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.003060 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004244 | | 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | -0.003056 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.005468 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.002467 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.009253 | | 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | -0.002796 | | 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.002965 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004219 | | 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199628 Printed all double excitations greater than 0.002440 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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= 1.521127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7383225004 20.0907772298 2 0.8049879050 21.9048351671 3 1.5277371400 41.5718422886 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.882570010701215 @@ 5 2 -194.815904606128584 @@ 5 3 -194.093155371111010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5010 % Double Excitation Contribution : 1.4990 % ||T1||/||T2|| : 8.1063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.701475 | | 3 7 | 1 1 | 35 | | 0.701475 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.026712 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.040160 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026712 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.040160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4078 % Double Excitation Contribution : 1.5922 % ||T1||/||T2|| : 7.8617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.699536 | | 3 7 | 1 1 | 35 | | 0.699536 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.026365 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.039145 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026365 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.039145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2033 % Double Excitation Contribution : 3.7967 % ||T1||/||T2|| : 5.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.255520 | | 5 1 | 1 3 | 13 | | 0.943789 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.062061 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.063821 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.063821 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.044837 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.040912 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.041947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038970 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= 1.527737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738325 20.090848 2 0.804990 21.904894 3 1.527752 41.572248 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -194.093140452901679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5010 % Double Excitation Contribution : 1.4990 % ||T1||/||T2|| : 8.1063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.701475 | | 3 7 | 1 1 | 35 | | 0.701475 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.026712 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.040160 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026712 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.040160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4078 % Double Excitation Contribution : 1.5922 % ||T1||/||T2|| : 7.8617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.699536 | | 3 7 | 1 1 | 35 | | 0.699536 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.026365 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.039145 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026365 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.039145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2033 % Double Excitation Contribution : 3.7967 % ||T1||/||T2|| : 5.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.255520 | | 5 1 | 1 3 | 13 | | 0.943789 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.062061 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.063821 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.063821 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.044837 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.040912 | | 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.041947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038970 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= 0.804990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738125 20.085397 2 0.804844 21.900912 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= 0.804844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738125 20.085396 2 0.804844 21.900911 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 -194.816048808785553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5124 % Double Excitation Contribution : 1.4876 % ||T1||/||T2|| : 8.1377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.701516 | | 3 7 | 1 1 | 35 | | 0.701516 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.026645 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.039963 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026645 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.039963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4200 % Double Excitation Contribution : 1.5800 % ||T1||/||T2|| : 7.8925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.699573 | | 3 7 | 1 1 | 35 | | 0.699573 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.026291 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.038945 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026291 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.038945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025140 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.738125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738111 20.085017 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -194.882781701537681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5132 % Double Excitation Contribution : 1.4868 % ||T1||/||T2|| : 8.1400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.701519 | | 3 7 | 1 1 | 35 | | 0.701519 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.026641 | | 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.039951 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.026641 | | 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.039951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024387 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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= 1.451843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6675500729 18.1649615121 2 0.7094773741 19.3058614145 3 1.4528010006 39.5327262091 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.953342438256357 @@ 5 2 -194.911415137034510 @@ 5 3 -194.168091510476529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6326 % Double Excitation Contribution (+/-): 0.0982 % / 0.2692 % ||T1||/||T2|| : 16.4676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.702844 | | 3 7 | 1 1 | 35 | | 0.702844 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015343 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5888 % Double Excitation Contribution (+/-): 0.0921 % / 0.3191 % ||T1||/||T2|| : 15.5630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.704953 | | 3 7 | 1 1 | 35 | | -0.704953 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.013551 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015594 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.013551 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.012825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5841 % Double Excitation Contribution (+/-): 0.2266 % / 20.1892 % ||T1||/||T2|| : 1.9744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.385823 | | 5 1 | 1 3 | 13 | | 0.793480 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | -0.311236 | | 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | -0.311236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.178420 Printed all double excitations greater than 0.090368 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= 1.452801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667551 18.164980 2 0.709478 19.305876 3 1.452795 39.532575 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -194.168097080183145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6326 % Double Excitation Contribution (+/-): 0.0982 % / 0.2692 % ||T1||/||T2|| : 16.4676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.702844 | | 3 7 | 1 1 | 35 | | 0.702844 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015343 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5888 % Double Excitation Contribution (+/-): 0.0921 % / 0.3191 % ||T1||/||T2|| : 15.5630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.704953 | | 3 7 | 1 1 | 35 | | -0.704953 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.013551 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015594 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.013551 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.012825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5841 % Double Excitation Contribution (+/-): 0.2266 % / 20.1892 % ||T1||/||T2|| : 1.9744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 28 | | 0.385823 | | 5 1 | 1 3 | 13 | | 0.793480 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | -0.311236 | | 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | -0.311236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.178420 Printed all double excitations greater than 0.090368 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= 0.709478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667228 18.156201 2 0.709237 19.299309 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= 0.709237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667228 18.156198 2 0.709236 19.299307 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 -194.911656016100977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6354 % Double Excitation Contribution (+/-): 0.0974 % / 0.2672 % ||T1||/||T2|| : 16.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.702853 | | 3 7 | 1 1 | 35 | | 0.702853 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015254 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199635 Printed all double excitations greater than 0.012077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5918 % Double Excitation Contribution (+/-): 0.0914 % / 0.3167 % ||T1||/||T2|| : 15.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.704964 | | 3 7 | 1 1 | 35 | | -0.704964 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.013467 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015502 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | -0.013467 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.012778 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.667228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.667208 18.155651 Converged root to diff. 0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -194.953684593609864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6354 % Double Excitation Contribution (+/-): 0.0974 % / 0.2672 % ||T1||/||T2|| : 16.5307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.702853 | | 3 7 | 1 1 | 35 | | 0.702853 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015254 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199635 Printed all double excitations greater than 0.012077 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.511049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7828589750 21.3026763508 2 1.1428549074 31.0986639825 3 1.3609680047 37.0338232732 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.838033536124215 @@ 6 2 -194.478037603683390 @@ 6 3 -194.259924506428007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5400 % Double Excitation Contribution : 2.4600 % ||T1||/||T2|| : 6.2968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.984398 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035938 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.046658 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.035162 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.070925 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.051231 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.035843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.031369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0974 % Double Excitation Contribution : 1.9026 % ||T1||/||T2|| : 7.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.986109 | +-----------------------------------------------------------------------------+ | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.027890 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.039521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3115 % Double Excitation Contribution : 99.6885 % ||T1||/||T2|| : 0.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.029162 | | 2 5 | 1 2 | 16 | | 0.035389 | | 5 2 | 1 1 | 7 | | -0.031196 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.692773 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.680052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.011162 Printed all double excitations greater than 0.199688 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= 1.360968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782716 21.298773 2 1.142843 31.098333 3 1.366230 37.177022 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= 1.366230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782721 21.298923 2 1.142844 31.098364 3 1.366059 37.172354 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= 1.366059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782721 21.298918 2 1.142844 31.098363 3 1.366065 37.172506 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -194.254827996163101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5529 % Double Excitation Contribution : 2.4471 % ||T1||/||T2|| : 6.3139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.984462 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035850 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.046244 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.034802 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.070804 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.051108 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.035747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1050 % Double Excitation Contribution : 1.8950 % ||T1||/||T2|| : 7.1952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.986145 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.039474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3204 % Double Excitation Contribution : 99.6796 % ||T1||/||T2|| : 0.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.029149 | | 2 5 | 1 2 | 16 | | 0.036150 | | 5 2 | 1 1 | 7 | | -0.031757 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.694626 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.677706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.011321 Printed all double excitations greater than 0.199679 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= 1.142844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782528 21.293669 2 1.142826 31.097880 Converged root to diff. 0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -194.478066424614298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5704 % Double Excitation Contribution : 2.4296 % ||T1||/||T2|| : 6.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.984549 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035732 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.045694 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.034335 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.070626 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.050940 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.035622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1150 % Double Excitation Contribution : 1.8850 % ||T1||/||T2|| : 7.2145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.986190 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.039412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027459 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782261 21.286405 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782261 21.286399 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 -194.838631701691924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5947 % Double Excitation Contribution : 2.4053 % ||T1||/||T2|| : 6.3698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.984672 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.035560 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.044937 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.033690 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.070377 | | 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.050700 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.035440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.031018 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.484487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7719184374 21.0049691779 2 1.0930377160 29.7430692472 3 1.3358379599 36.3499999686 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.848974073755898 @@ 6 2 -194.527854795079236 @@ 6 3 -194.285054551238147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3625 % Double Excitation Contribution (+/-): 0.1360 % / 0.5015 % ||T1||/||T2|| : 12.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.994683 | +-----------------------------------------------------------------------------+ | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.019306 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029252 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018760 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.026392 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.020004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4049 % Double Excitation Contribution (+/-): 0.1650 % / 0.4301 % ||T1||/||T2|| : 12.9246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.987791 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019816 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.016714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4091 % Double Excitation Contribution (+/-): 12.4503 % / 87.1406 % ||T1||/||T2|| : 0.0641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.019076 | | 2 5 | 1 2 | 16 | | 0.050498 | | 5 2 | 1 1 | 7 | | 0.032547 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.499756 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.349093 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.751922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.012793 Printed all double excitations greater than 0.199590 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= 1.335838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771760 21.000662 2 1.093022 29.742651 3 1.340902 36.487807 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= 1.340902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771768 21.000864 2 1.093024 29.742708 3 1.340737 36.483303 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= 1.340737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771767 21.000857 2 1.093024 29.742706 3 1.340742 36.483451 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -194.280150332914218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3658 % Double Excitation Contribution (+/-): 0.1353 % / 0.4989 % ||T1||/||T2|| : 12.5168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.994699 | +-----------------------------------------------------------------------------+ | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.019114 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029191 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018708 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.026335 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.019946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4082 % Double Excitation Contribution (+/-): 0.1638 % / 0.4281 % ||T1||/||T2|| : 12.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.987799 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019785 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.016417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4228 % Double Excitation Contribution (+/-): 12.5242 % / 87.0530 % ||T1||/||T2|| : 0.0652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.018427 | | 2 5 | 1 2 | 16 | | 0.051697 | | 5 2 | 1 1 | 7 | | 0.033067 | +-----------------------------------------------------------------------------+ | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.502362 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.350077 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.750300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.013004 Printed all double excitations greater than 0.199577 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= 1.093024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771529 20.994361 2 1.092998 29.741985 Converged root to diff. 0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -194.527894654285234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3706 % Double Excitation Contribution (+/-): 0.1342 % / 0.4952 % ||T1||/||T2|| : 12.5649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.994722 | +-----------------------------------------------------------------------------+ | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.018862 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.029098 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018623 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.026245 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.019855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4128 % Double Excitation Contribution (+/-): 0.1620 % / 0.4251 % ||T1||/||T2|| : 13.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.987819 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019742 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.015992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015325 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771265 20.987178 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771264 20.987170 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 -194.849628172603104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3761 % Double Excitation Contribution (+/-): 0.1331 % / 0.4909 % ||T1||/||T2|| : 12.6206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.994751 | +-----------------------------------------------------------------------------+ | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.018532 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028992 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.018533 | | 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.026149 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.019757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015798 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.511049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7828589750 21.3026763508 2 1.1428549074 31.0986639825 3 1.3609680047 37.0338232732 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.838033536124215 @@ 7 2 -194.478037603683390 @@ 7 3 -194.259924506428035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5400 % Double Excitation Contribution : 2.4600 % ||T1||/||T2|| : 6.2968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.984398 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.046658 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035938 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.035162 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.035843 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.051231 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.070925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.031369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0974 % Double Excitation Contribution : 1.9026 % ||T1||/||T2|| : 7.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.986109 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.027890 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.039521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3115 % Double Excitation Contribution : 99.6885 % ||T1||/||T2|| : 0.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.029162 | | 3 5 | 1 2 | 16 | | 0.035389 | | 5 3 | 1 1 | 8 | | -0.031196 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.692773 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.680052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.011162 Printed all double excitations greater than 0.199688 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= 1.360968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782716 21.298773 2 1.142843 31.098333 3 1.366230 37.177022 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= 1.366230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782721 21.298923 2 1.142844 31.098364 3 1.366059 37.172354 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= 1.366059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782721 21.298918 2 1.142844 31.098363 3 1.366065 37.172506 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -194.254827996163101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5529 % Double Excitation Contribution : 2.4471 % ||T1||/||T2|| : 6.3139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.984462 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.046244 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035850 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.034802 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.035747 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.051108 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.070804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1050 % Double Excitation Contribution : 1.8950 % ||T1||/||T2|| : 7.1952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.986145 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.039474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3204 % Double Excitation Contribution : 99.6796 % ||T1||/||T2|| : 0.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.029149 | | 3 5 | 1 2 | 16 | | 0.036150 | | 5 3 | 1 1 | 8 | | -0.031757 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.694626 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.677706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.011321 Printed all double excitations greater than 0.199679 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= 1.142844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782528 21.293669 2 1.142826 31.097880 Converged root to diff. 0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -194.478066424614298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5704 % Double Excitation Contribution : 2.4296 % ||T1||/||T2|| : 6.3371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.984549 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.045694 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035732 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.034335 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.035622 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.050940 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.070626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1150 % Double Excitation Contribution : 1.8850 % ||T1||/||T2|| : 7.2145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.986190 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.039412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198106 Printed all double excitations greater than 0.027459 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782261 21.286405 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.782261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.782261 21.286399 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 -194.838631701691952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5947 % Double Excitation Contribution : 2.4053 % ||T1||/||T2|| : 6.3698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.984672 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.044937 | | 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.035560 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.033690 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.035440 | | 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.050700 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.070377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.031018 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.484487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7719184374 21.0049691779 2 1.0930377160 29.7430692472 3 1.3358379599 36.3499999686 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.848974073755898 @@ 7 2 -194.527854795079236 @@ 7 3 -194.285054551238176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3625 % Double Excitation Contribution (+/-): 0.1360 % / 0.5015 % ||T1||/||T2|| : 12.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.994683 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.019306 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018760 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.020004 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.026392 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4049 % Double Excitation Contribution (+/-): 0.1650 % / 0.4301 % ||T1||/||T2|| : 12.9246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.987791 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.016714 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4091 % Double Excitation Contribution (+/-): 12.4503 % / 87.1406 % ||T1||/||T2|| : 0.0641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.019076 | | 3 5 | 1 2 | 16 | | 0.050498 | | 5 3 | 1 1 | 8 | | 0.032547 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.499756 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.349093 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.751922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.012793 Printed all double excitations greater than 0.199590 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= 1.335838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771760 21.000662 2 1.093022 29.742651 3 1.340902 36.487807 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= 1.340902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771768 21.000864 2 1.093024 29.742708 3 1.340737 36.483303 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= 1.340737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771767 21.000857 2 1.093024 29.742706 3 1.340742 36.483451 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -194.280150332914246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3658 % Double Excitation Contribution (+/-): 0.1353 % / 0.4989 % ||T1||/||T2|| : 12.5168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.994699 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.019114 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018708 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.019946 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.026335 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4082 % Double Excitation Contribution (+/-): 0.1638 % / 0.4281 % ||T1||/||T2|| : 12.9602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.987799 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.016417 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4228 % Double Excitation Contribution (+/-): 12.5242 % / 87.0530 % ||T1||/||T2|| : 0.0652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.018427 | | 3 5 | 1 2 | 16 | | 0.051697 | | 5 3 | 1 1 | 8 | | 0.033067 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.502362 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.350077 | | 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.750300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.013004 Printed all double excitations greater than 0.199577 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= 1.093024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771529 20.994361 2 1.092998 29.741985 Converged root to diff. 0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -194.527894654285262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3706 % Double Excitation Contribution (+/-): 0.1342 % / 0.4952 % ||T1||/||T2|| : 12.5649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.994722 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.018862 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018623 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.019855 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.026245 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.029098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4128 % Double Excitation Contribution (+/-): 0.1620 % / 0.4251 % ||T1||/||T2|| : 13.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.987819 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.015992 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015325 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771265 20.987178 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.771265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771264 20.987170 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 -194.849628172603104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3761 % Double Excitation Contribution (+/-): 0.1331 % / 0.4909 % ||T1||/||T2|| : 12.6206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.994751 | +-----------------------------------------------------------------------------+ | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.018532 | | 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.018533 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.019757 | | 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.026149 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015798 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.608376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7383532780 20.0916147296 2 0.7410009024 20.1636602560 3 1.4084937621 38.3270649190 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.882539233149345 @@ 8 2 -194.879891608687274 @@ 8 3 -194.212398748979098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4994 % Double Excitation Contribution : 1.5006 % ||T1||/||T2|| : 8.1019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701469 | | 3 6 | 1 1 | 10 | | 0.701469 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035425 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027682 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.027682 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.035425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5482 % Double Excitation Contribution : 1.4518 % ||T1||/||T2|| : 8.2389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.701569 | | 3 6 | 1 1 | 10 | | 0.701569 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035375 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.025766 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.025766 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.035375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0060 % Double Excitation Contribution : 99.9940 % ||T1||/||T2|| : 0.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.005445 | | 3 6 | 1 1 | 10 | | 0.005445 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.704247 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.704247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 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= 1.408494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738285 20.089749 2 0.740936 20.161889 3 1.418444 38.597814 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= 1.418444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738288 20.089849 2 0.740940 20.161990 3 1.417976 38.585093 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= 1.417976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738288 20.089844 2 0.740939 20.161985 3 1.417998 38.585692 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -194.202894381486402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5030 % Double Excitation Contribution : 1.4970 % ||T1||/||T2|| : 8.1118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701482 | | 3 6 | 1 1 | 10 | | 0.701482 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035363 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027624 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.027624 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.035363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5511 % Double Excitation Contribution : 1.4489 % ||T1||/||T2|| : 8.2473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.701580 | | 3 6 | 1 1 | 10 | | 0.701580 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035329 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.025718 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.025718 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.035329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0059 % Double Excitation Contribution : 99.9941 % ||T1||/||T2|| : 0.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.005424 | | 3 6 | 1 1 | 10 | | 0.005424 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.704176 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.704176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 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= 0.740939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738111 20.085019 2 0.740758 20.157063 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= 0.740758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738111 20.085018 2 0.740758 20.157062 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -194.880134098764103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5133 % Double Excitation Contribution : 1.4867 % ||T1||/||T2|| : 8.1402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701519 | | 3 6 | 1 1 | 10 | | 0.701519 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035188 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027459 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.027459 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.035188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5603 % Double Excitation Contribution : 1.4397 % ||T1||/||T2|| : 8.2741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.701613 | | 3 6 | 1 1 | 10 | | 0.701613 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035140 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.025558 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.025558 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.035140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023997 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.738111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.738110 20.084999 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -194.882782354931692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5133 % Double Excitation Contribution : 1.4867 % ||T1||/||T2|| : 8.1402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.701519 | | 3 6 | 1 1 | 10 | | 0.701519 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.035188 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027459 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.027459 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.035188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024386 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.576982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7095294722 19.3072790757 2 0.7433972478 20.2288681310 3 1.3857985020 37.7094954756 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.911363038945098 @@ 8 2 -194.877495263301284 @@ 8 3 -194.235094009117944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5882 % Double Excitation Contribution (+/-): 0.0922 % / 0.3195 % ||T1||/||T2|| : 15.5517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.704951 | | 3 6 | 1 1 | 10 | | 0.704951 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015960 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013221 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.013221 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199588 Printed all double excitations greater than 0.012834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5519 % Double Excitation Contribution (+/-): 0.1006 % / 0.3476 % ||T1||/||T2|| : 14.9045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.705135 | | 3 6 | 1 1 | 10 | | 0.705135 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016037 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014120 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.014120 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.016037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199551 Printed all double excitations greater than 0.013389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution (+/-): 98.9844 % / 1.0142 % ||T1||/||T2|| : 0.0038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.002629 | | 3 6 | 1 1 | 10 | | 0.002629 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.991632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.000760 Printed all double excitations greater than 0.199999 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.385799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709453 19.305193 2 0.743326 20.226921 3 1.394757 37.953259 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.394757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709458 19.305328 2 0.743331 20.227056 3 1.394359 37.942433 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.394359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709458 19.305322 2 0.743330 20.227050 3 1.394377 37.942915 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -194.226515990538900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5891 % Double Excitation Contribution (+/-): 0.0920 % / 0.3189 % ||T1||/||T2|| : 15.5675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.704954 | | 3 6 | 1 1 | 10 | | 0.704954 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015939 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013201 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.013201 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.012821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5529 % Double Excitation Contribution (+/-): 0.1004 % / 0.3467 % ||T1||/||T2|| : 14.9218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.705139 | | 3 6 | 1 1 | 10 | | 0.705139 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016014 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014096 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.014096 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.016014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199552 Printed all double excitations greater than 0.013373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution (+/-): 98.9601 % / 1.0385 % ||T1||/||T2|| : 0.0038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.002619 | | 3 6 | 1 1 | 10 | | 0.002619 | +-----------------------------------------------------------------------------+ | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.991425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.000758 Printed all double excitations greater than 0.199999 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= 0.743330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709246 19.299553 2 0.743132 20.221655 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= 0.743132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709245 19.299550 2 0.743132 20.221653 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -194.877760413228344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5917 % Double Excitation Contribution (+/-): 0.0915 % / 0.3168 % ||T1||/||T2|| : 15.6180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.704964 | | 3 6 | 1 1 | 10 | | 0.704964 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015855 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013121 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.013121 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.012780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5562 % Double Excitation Contribution (+/-): 0.0997 % / 0.3441 % ||T1||/||T2|| : 14.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.705150 | | 3 6 | 1 1 | 10 | | 0.705150 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015925 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014004 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.014004 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.015925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199556 Printed all double excitations greater than 0.013324 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.709245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.709232 19.299175 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -194.911660854600797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5917 % Double Excitation Contribution (+/-): 0.0915 % / 0.3168 % ||T1||/||T2|| : 15.6180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.704964 | | 3 6 | 1 1 | 10 | | 0.704964 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015855 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013121 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.013121 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199591 Printed all double excitations greater than 0.012780 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -195.2803640429 Total MP2 energy: -195.6113551465 Total CC2 energy: -195.6123689658 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2461327 | 33.90899 | 273494.502 | 99.19 | | ^1Ag | 2 | 1.4184905 | 38.59909 | 311322.677 | 98.55 | | ^1Ag | 3 | 1.6170502 | 44.00218 | 354901.501 | 97.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1329918 | 30.83027 | 248662.948 | 99.77 | | ^3Ag | 2 | 1.1929849 | 32.46277 | 261829.917 | 99.71 | | ^3Ag | 3 | 1.4928023 | 40.62122 | 327632.221 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6254091 | 17.01825 | 137261.433 | 98.02 | | ^1B3u | 2 | 1.6620075 | 45.22552 | 364768.480 | 98.22 | | ^1B3u | 3 | 2.0381910 | 55.46200 | 447331.217 | 96.30 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5935719 | 16.15191 | 130273.969 | 99.35 | | ^3B3u | 2 | 1.6234015 | 44.17500 | 356295.450 | 99.47 | | ^3B3u | 3 | 2.0138113 | 54.79859 | 441980.481 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6254094 | 17.01825 | 137261.488 | 98.02 | | ^1B2u | 2 | 1.6620075 | 45.22553 | 364768.488 | 98.22 | | ^1B2u | 3 | 2.0381911 | 55.46200 | 447331.242 | 96.30 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5935720 | 16.15191 | 130273.985 | 99.35 | | ^3B2u | 2 | 1.6234016 | 44.17500 | 356295.458 | 99.47 | | ^3B2u | 3 | 2.0138113 | 54.79859 | 441980.499 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2324460 | 33.53656 | 270490.625 | 99.11 | | ^1B1g | 2 | 1.2461327 | 33.90900 | 273494.509 | 99.06 | | ^1B1g | 3 | 1.9739619 | 53.71424 | 433234.563 | 96.81 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1929846 | 32.46276 | 261829.852 | 99.71 | | ^3B1g | 2 | 1.2329742 | 33.55093 | 270606.549 | 99.67 | | ^3B1g | 3 | 1.9499208 | 53.06004 | 427958.138 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7398664 | 20.13279 | 162381.903 | 98.92 | | ^1B1u | 2 | 0.8084911 | 22.00016 | 177443.281 | 98.84 | | ^1B1u | 3 | 1.5196362 | 41.35140 | 333521.587 | 97.31 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6687536 | 18.19771 | 146774.459 | 99.69 | | ^3B1u | 2 | 0.7103728 | 19.33023 | 155908.803 | 99.66 | | ^3B1u | 3 | 1.4527321 | 39.53085 | 318837.840 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7833817 | 21.31690 | 171932.405 | 98.42 | | ^1B2g | 2 | 1.1442730 | 31.13725 | 251138.885 | 98.69 | | ^1B2g | 3 | 1.6925080 | 46.05549 | 371462.567 | 97.75 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7709472 | 20.97854 | 169203.349 | 99.52 | | ^3B2g | 2 | 1.0945613 | 29.78453 | 240228.427 | 99.58 | | ^3B2g | 3 | 1.6723372 | 45.50661 | 367035.592 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7833817 | 21.31690 | 171932.405 | 98.42 | | ^1B3g | 2 | 1.1442730 | 31.13725 | 251138.885 | 98.69 | | ^1B3g | 3 | 1.6925080 | 46.05549 | 371462.567 | 97.75 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7709472 | 20.97854 | 169203.349 | 99.52 | | ^3B3g | 2 | 1.0945613 | 29.78453 | 240228.427 | 99.58 | | ^3B3g | 3 | 1.6723372 | 45.50661 | 367035.592 | 99.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7398665 | 20.13279 | 162381.920 | 98.92 | | ^1Au | 2 | 0.7427227 | 20.21051 | 163008.798 | 98.94 | | ^1Au | 3 | 2.3215293 | 63.17203 | 509516.783 | 0.00 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7103728 | 19.33023 | 155908.803 | 99.66 | | ^3Au | 2 | 0.7446545 | 20.26308 | 163432.762 | 99.64 | | ^3Au | 3 | 2.3215262 | 63.17194 | 509516.096 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -194.3662363146 2 ^1Ag -194.1938784639 3 ^1Ag -193.9953187288 1 ^3Ag -194.4793771984 2 ^3Ag -194.4193840725 3 ^3Ag -194.1195667149 1 ^1B3u -194.9869598533 2 ^1B3u -193.9503614679 3 ^1B3u -193.5741779515 1 ^3B3u -195.0187970810 2 ^3B3u -193.9889674316 3 ^3B3u -193.5985576993 1 ^1B2u -194.9869596039 2 ^1B2u -193.9503614277 3 ^1B2u -193.5741778398 1 ^3B2u -195.0187970122 2 ^3B2u -193.9889673929 3 ^3B2u -193.5985576177 1 ^1B1g -194.3799229863 2 ^1B1g -194.3662362819 3 ^1B1g -193.6384070360 1 ^3B1g -194.4193843688 2 ^3B1g -194.3793947935 3 ^3B1g -193.6624481991 1 ^1B1u -194.8725025695 2 ^1B1u -194.8038778835 3 ^1B1u -194.0927327885 1 ^3B1u -194.9436153184 2 ^3B1u -194.9019961816 3 ^3B1u -194.1596368610 1 ^1B2g -194.8289872789 2 ^1B2g -194.4680960009 3 ^1B2g -193.9198609614 1 ^3B2g -194.8414217752 2 ^3B2g -194.5178077057 3 ^3B2g -193.9400317439 1 ^1B3g -194.8289872789 2 ^1B3g -194.4680960009 3 ^1B3g -193.9198609614 1 ^3B3g -194.8414217752 2 ^3B3g -194.5178077057 3 ^3B3g -193.9400317439 1 ^1Au -194.8725024910 2 ^1Au -194.8696462283 3 ^1Au -193.2908396645 1 ^3Au -194.9019961816 2 ^3Au -194.8677145055 3 ^3Au -193.2908427924 Total SCF energy: -195.2803640429 Total RSTAR energy: -195.6123689658 Total CCSD energy: -195.6175629905 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2430634 | 33.82548 | 272820.875 | 98.89 | | ^1Ag | 2 | 1.4141570 | 38.48117 | 310371.589 | 97.56 | | ^1Ag | 3 | 1.5407258 | 41.92528 | 338150.231 | 1.08 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1297562 | 30.74223 | 247952.816 | 99.74 | | ^3Ag | 2 | 1.1902630 | 32.38870 | 261232.528 | 99.65 | | ^3Ag | 3 | 1.4872918 | 40.47127 | 326422.821 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6270734 | 17.06354 | 137626.709 | 97.73 | | ^1B3u | 2 | 1.6540726 | 45.00961 | 363026.974 | 81.99 | | ^1B3u | 3 | 1.6608198 | 45.19321 | 364507.819 | 19.76 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5952266 | 16.19694 | 130637.147 | 99.34 | | ^3B3u | 2 | 1.6165038 | 43.98730 | 354781.562 | 98.37 | | ^3B3u | 3 | 1.6309090 | 44.37929 | 357943.151 | 10.30 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6270734 | 17.06354 | 137626.709 | 97.73 | | ^1B2u | 2 | 1.6540726 | 45.00961 | 363026.974 | 81.99 | | ^1B2u | 3 | 1.6608198 | 45.19321 | 364507.819 | 19.76 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5952266 | 16.19694 | 130637.147 | 99.34 | | ^3B2u | 2 | 1.6165038 | 43.98730 | 354781.562 | 98.37 | | ^3B2u | 3 | 1.6309090 | 44.37929 | 357943.151 | 10.30 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2297212 | 33.46242 | 269892.596 | 98.80 | | ^1B1g | 2 | 1.2430636 | 33.82548 | 272820.920 | 98.64 | | ^1B1g | 3 | 1.5557273 | 42.33349 | 341442.676 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1902637 | 32.38872 | 261232.675 | 99.65 | | ^3B1g | 2 | 1.2292116 | 33.44855 | 269780.757 | 99.58 | | ^3B1g | 3 | 1.5664479 | 42.62522 | 343795.581 | 0.20 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7372731 | 20.06222 | 161812.743 | 98.59 | | ^1B1u | 2 | 0.8048300 | 21.90054 | 176639.765 | 98.50 | | ^1B1u | 3 | 1.5211266 | 41.39196 | 333848.696 | 96.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6657637 | 18.11635 | 146118.238 | 99.65 | | ^3B1u | 2 | 0.7081474 | 19.26967 | 155420.379 | 99.61 | | ^3B1u | 3 | 1.4518428 | 39.50665 | 318642.666 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7796832 | 21.21626 | 171120.673 | 97.86 | | ^1B2g | 2 | 1.1420097 | 31.07566 | 250642.156 | 98.29 | | ^1B2g | 3 | 1.5110491 | 41.11774 | 331636.941 | 1.01 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7682722 | 20.90575 | 168616.265 | 99.44 | | ^3B2g | 2 | 1.0921080 | 29.71777 | 239690.006 | 99.48 | | ^3B2g | 3 | 1.4844867 | 40.39494 | 325807.169 | 1.69 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7796832 | 21.21626 | 171120.673 | 97.86 | | ^1B3g | 2 | 1.1420097 | 31.07566 | 250642.156 | 98.29 | | ^1B3g | 3 | 1.5110491 | 41.11774 | 331636.941 | 1.01 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7682722 | 20.90575 | 168616.265 | 99.44 | | ^3B3g | 2 | 1.0921080 | 29.71777 | 239690.006 | 99.48 | | ^3B3g | 3 | 1.4844867 | 40.39494 | 325807.169 | 1.69 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7372731 | 20.06222 | 161812.743 | 98.59 | | ^1Au | 2 | 0.7398714 | 20.13292 | 162383.000 | 98.63 | | ^1Au | 3 | 1.6083760 | 43.76614 | 352997.719 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7081474 | 19.26967 | 155420.379 | 99.61 | | ^3Au | 2 | 0.7420902 | 20.19330 | 162869.974 | 99.58 | | ^3Au | 3 | 1.5769818 | 42.91186 | 346107.502 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -194.3744996107 2 ^1Ag -194.2034059672 3 ^1Ag -194.0768371558 1 ^3Ag -194.4878068225 2 ^3Ag -194.4273000036 3 ^3Ag -194.1302711712 1 ^1B3u -194.9904895605 2 ^1B3u -193.9634903739 3 ^1B3u -193.9567431488 1 ^3B3u -195.0223363470 2 ^3B3u -194.0010592356 3 ^3B3u -193.9866539794 1 ^1B2u -194.9904895607 2 ^1B2u -193.9634903741 3 ^1B2u -193.9567431488 1 ^3B2u -195.0223363470 2 ^3B2u -194.0010592355 3 ^3B2u -193.9866539795 1 ^1B1g -194.3878418278 2 ^1B1g -194.3744994035 3 ^1B1g -194.0618356754 1 ^3B1g -194.4272993329 2 ^3B1g -194.3883514057 3 ^3B1g -194.0511150483 1 ^1B1u -194.8802898795 2 ^1B1u -194.8127329965 3 ^1B1u -194.0964363928 1 ^3B1u -194.9517993049 2 ^3B1u -194.9094156321 3 ^3B1u -194.1657201637 1 ^1B2g -194.8378798277 2 ^1B2g -194.4755532866 3 ^1B2g -194.1065138905 1 ^3B2g -194.8492907516 2 ^3B2g -194.5254549579 3 ^3B2g -194.1330762867 1 ^1B3g -194.8378798277 2 ^1B3g -194.4755532866 3 ^1B3g -194.1065138905 1 ^3B3g -194.8492907516 2 ^3B3g -194.5254549579 3 ^3B3g -194.1330762867 1 ^1Au -194.8802898791 2 ^1Au -194.8776915978 3 ^1Au -194.0091870235 1 ^3Au -194.9094156321 2 ^3Au -194.8754727800 3 ^3Au -194.0405811643 Total SCF energy: -195.2803640429 Total RSTAR energy: -195.6175629905 Total CC3 energy: -195.6208925111 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2421594 | 33.80088 | 272622.466 | 98.81 | | ^1Ag | 2 | 1.3629312 | 37.08724 | 299128.817 | 0.00 | | ^1Ag | 3 | 1.3881226 | 37.77274 | 304657.703 | 44.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1300956 | 30.75147 | 248027.315 | 99.73 | | ^3Ag | 2 | 1.1897773 | 32.37549 | 261125.922 | 99.63 | | ^3Ag | 3 | 1.4555467 | 39.60744 | 319455.572 | 0.16 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6320597 | 17.19922 | 138721.065 | 97.46 | | ^1B3u | 2 | 1.5297016 | 41.62530 | 335730.690 | 0.06 | | ^1B3u | 3 | 1.5843915 | 43.11349 | 347733.738 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6005477 | 16.34173 | 131804.973 | 99.26 | | ^3B3u | 2 | 1.5042498 | 40.93272 | 330144.659 | 0.26 | | ^3B3u | 3 | 1.5203818 | 41.37169 | 333685.228 | 0.19 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6320597 | 17.19922 | 138721.065 | 97.46 | | ^1B2u | 2 | 1.5297016 | 41.62530 | 335730.694 | 0.06 | | ^1B2u | 3 | 1.5843915 | 43.11349 | 347733.738 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6005477 | 16.34173 | 131804.976 | 99.26 | | ^3B2u | 2 | 1.5042495 | 40.93271 | 330144.592 | 0.26 | | ^3B2u | 3 | 1.5203818 | 41.37169 | 333685.240 | 0.19 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2290543 | 33.44427 | 269746.240 | 98.73 | | ^1B1g | 2 | 1.2421578 | 33.80083 | 272622.121 | 98.50 | | ^1B1g | 3 | 1.3629320 | 37.08727 | 299129.003 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1897783 | 32.37551 | 261126.155 | 99.63 | | ^3B1g | 2 | 1.2285703 | 33.43110 | 269640.021 | 99.53 | | ^3B1g | 3 | 1.3135217 | 35.74274 | 288284.681 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7381108 | 20.08502 | 161996.596 | 98.51 | | ^1B1u | 2 | 0.8048437 | 21.90091 | 176642.773 | 98.42 | | ^1B1u | 3 | 1.5277521 | 41.57225 | 335302.817 | 96.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6672079 | 18.15565 | 146435.210 | 99.64 | | ^3B1u | 2 | 0.7092365 | 19.29931 | 155659.417 | 99.59 | | ^3B1u | 3 | 1.4527954 | 39.53257 | 318851.739 | 79.58 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7822608 | 21.28640 | 171686.401 | 97.59 | | ^1B2g | 2 | 1.1428261 | 31.09788 | 250821.332 | 98.11 | | ^1B2g | 3 | 1.3660645 | 37.17251 | 299816.503 | 0.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.7712643 | 20.98717 | 169272.955 | 99.38 | | ^3B2g | 2 | 1.0929979 | 29.74198 | 239885.300 | 99.41 | | ^3B2g | 3 | 1.3407422 | 36.48345 | 294258.893 | 0.42 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7822608 | 21.28640 | 171686.401 | 97.59 | | ^1B3g | 2 | 1.1428261 | 31.09788 | 250821.332 | 98.11 | | ^1B3g | 3 | 1.3660645 | 37.17251 | 299816.503 | 0.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.7712643 | 20.98717 | 169272.955 | 99.38 | | ^3B3g | 2 | 1.0929979 | 29.74198 | 239885.300 | 99.41 | | ^3B3g | 3 | 1.3407422 | 36.48345 | 294258.893 | 0.42 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7381102 | 20.08500 | 161996.453 | 98.51 | | ^1Au | 2 | 0.7407584 | 20.15706 | 162577.678 | 98.56 | | ^1Au | 3 | 1.4179981 | 38.58569 | 311214.614 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7092317 | 19.29918 | 155658.355 | 99.59 | | ^3Au | 2 | 0.7431321 | 20.22165 | 163098.642 | 99.56 | | ^3Au | 3 | 1.3943765 | 37.94292 | 306030.270 | 0.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -194.3787331481 2 ^1Ag -194.2579613232 3 ^1Ag -194.2327698658 1 ^3Ag -194.4907968996 2 ^3Ag -194.4311152572 3 ^3Ag -194.1653458143 1 ^1B3u -194.9888328245 2 ^1B3u -194.0911909169 3 ^1B3u -194.0365010095 1 ^3B3u -195.0203448603 2 ^3B3u -194.1166427497 3 ^3B3u -194.1005107309 1 ^1B2u -194.9888328245 2 ^1B2u -194.0911909027 3 ^1B2u -194.0365010094 1 ^3B2u -195.0203448482 2 ^3B2u -194.1166430537 3 ^3B2u -194.1005106749 1 ^1B1g -194.3918381951 2 ^1B1g -194.3787347206 3 ^1B1g -194.2579604767 1 ^3B1g -194.4311141945 2 ^3B1g -194.3923221679 3 ^3B1g -194.3073708457 1 ^1B1u -194.8827817015 2 ^1B1u -194.8160488088 3 ^1B1u -194.0931404529 1 ^3B1u -194.9536845936 2 ^3B1u -194.9116560161 3 ^3B1u -194.1680970802 1 ^1B2g -194.8386317017 2 ^1B2g -194.4780664246 3 ^1B2g -194.2548279962 1 ^3B2g -194.8496281726 2 ^3B2g -194.5278946543 3 ^3B2g -194.2801503329 1 ^1B3g -194.8386317017 2 ^1B3g -194.4780664246 3 ^1B3g -194.2548279962 1 ^3B3g -194.8496281726 2 ^3B3g -194.5278946543 3 ^3B3g -194.2801503329 1 ^1Au -194.8827823549 2 ^1Au -194.8801340988 3 ^1Au -194.2028943815 1 ^3Au -194.9116608546 2 ^3Au -194.8777604132 3 ^3Au -194.2265159905 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2482.939 471.730 Date and time (Linux) : Wed Oct 9 09:45:15 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 41 minutes 23 seconds Total wall time used in DALTON: 7 minutes 52 seconds Date and time (Linux) : Wed Oct 9 09:45:15 2019 Host name : nazare089.cluster