************************************************************************ *************** 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 09:44:24 2019 Host name : nazare070.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 1.800 ******************************************************************* *********** 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 0.90000000 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 0.9000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000 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: 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.618553 0.000000 1.000000 0.000000 IC 8.618553 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58638.50 MHz ( 1.955970 cm-1) @ Nuclear repulsion energy : 45.000000000000 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: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.413340 -2.104435 -0.721991 Huckel EHT eigenvalues for symmetry : 2 -0.891598 Huckel EHT eigenvalues for symmetry : 3 -0.891598 Huckel EHT eigenvalues for symmetry : 5 -26.409850 -1.326934 -0.393848 Huckel EHT eigenvalues for symmetry : 6 -0.568402 Huckel EHT eigenvalues for symmetry : 7 -0.568402 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:44:24 2019 Host name : nazare070.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 -197.860722817 4.00D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.988401 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.305591048 8.10D-01 -4.45D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.979764 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.331661853 2.34D-01 -2.61D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.987844 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.333784066 3.98D-02 -2.12D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985407 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.333865434 3.47D-03 -8.14D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985723 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.333866007 3.98D-04 -5.73D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985696 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.333866016 2.92D-05 -9.53D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985697 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.333866016 1.76D-06 -3.79D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.985697 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.333866016 2.65D-07 -8.53D-14 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.333866016069 2.65D-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 -26.36828210 -2.26100896 -0.94351106 1.32916300 1.51522498 3.57342390 4.57717796 7.66586472 2 B3u -1.01736699 1.32640217 3.25429185 3 B2u -1.01736699 1.32640217 3.25429185 4 B1g 3.57342390 5 B1u -26.36677097 -1.31717643 0.73793480 1.42894256 2.52739824 4.16186592 5.64073436 8.40414861 6 B2g -0.48893008 1.49511921 5.21401363 7 B3g -0.48893008 1.49511921 5.21401363 8 Au 4.16186592 E(LUMO) : 0.73793480 au (symmetry 5) - E(HOMO) : -0.48893008 au (symmetry 7) ------------------------------------------ gap : 1.22686488 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.023 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.333866016069 @ Nuclear repulsion: 45.000000000000 @ Electronic energy: -243.333866016069 @ Final gradient norm: 0.000000265047 Date and time (Linux) : Wed Oct 9 09:44:24 2019 Host name : nazare070.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 0.7077 -0.0005 -0.0170 -0.1320 -0.3783 0.0000 0.1727 2 F :s 0.0048 0.6475 0.2087 -0.4388 -1.6219 0.0000 0.6285 3 F :s -0.0016 -0.1551 0.2068 0.2802 2.0011 -0.0000 -0.6251 4 F :pz -0.0023 -0.3033 0.6756 0.6958 -0.3167 -0.0000 -0.4757 5 F :pz 0.0018 0.1016 -0.0972 -1.1957 0.3158 0.0000 0.5722 6 F :dxx -0.0006 -0.0046 0.0038 -0.0001 -0.0803 -0.3418 0.2542 7 F :dyy -0.0006 -0.0046 0.0038 -0.0001 -0.0803 0.3418 0.2542 8 F :dzz -0.0008 0.0208 -0.0235 -0.0771 -0.1142 -0.0000 -0.3452 Orbital 8 1 F :s 0.3861 2 F :s 2.8772 3 F :s -0.9464 4 F :pz -0.0784 6 F :dxx -0.5759 7 F :dyy -0.5759 8 F :dzz -0.5286 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6821 -0.9217 0.2230 2 F :px -0.0689 1.0425 -0.1103 3 F :dxz -0.0368 0.0573 0.6219 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6821 -0.9217 0.2230 2 F :py -0.0689 1.0425 -0.1103 3 F :dyz -0.0368 0.0573 0.6219 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6835 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7077 0.0018 0.0311 0.0092 0.6307 0.0000 -0.1093 2 F :s 0.0041 0.6880 -0.3473 0.1093 2.4541 0.0000 -0.1735 3 F :s -0.0029 0.1108 -1.9331 -0.8160 -6.0137 -0.0000 2.2283 4 F :pz -0.0029 0.2327 0.4203 -1.1127 -0.0771 0.0000 -0.8390 5 F :pz 0.0023 -0.0632 1.5038 1.5234 2.0377 0.0000 -0.7437 6 F :dxx -0.0005 0.0032 0.0024 0.0140 0.1049 -0.3667 -0.2986 7 F :dyy -0.0005 0.0032 0.0024 0.0140 0.1049 0.3667 -0.2986 8 F :dzz 0.0000 -0.0107 0.0099 -0.0888 0.1089 -0.0000 0.6233 Orbital 8 1 F :s 0.2342 2 F :s 2.3782 3 F :s 1.0625 4 F :pz 0.3771 5 F :pz -0.9191 6 F :dxx -0.6235 7 F :dyy -0.6235 8 F :dzz -0.7651 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7772 -0.9093 -0.0816 2 F :px 0.0949 1.5472 -0.2568 3 F :dxz 0.0040 -0.0013 0.8872 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7772 -0.9093 -0.0816 2 F :py 0.0949 1.5472 -0.2568 3 F :dyz 0.0040 -0.0013 0.8872 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7333 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:44:24 2019 Host name : nazare070.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 : -198.6907564780955795 Iter. 1: Coupled cluster CC2 energy : -198.6906989887246198 Iter. 2: Coupled cluster CC2 energy : -198.6917075443391525 Iter. 3: Coupled cluster CC2 energy : -198.6917710488272917 Iter. 4: Coupled cluster CC2 energy : -198.6917685619492318 Iter. 5: Coupled cluster CC2 energy : -198.6917687382297117 Iter. 6: Coupled cluster CC2 energy : -198.6917687525149177 Iter. 7: Coupled cluster CC2 energy : -198.6917687576143976 CC2 energy converged to within 0.10D-07 is -198.691768757614 Final 2-norm of the CC vector function: 8.72059001D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.3338660161 Total MP2 energy: -198.6907564781 Total CC2 energy: -198.6917687576 +--------------------------------------------+ ! 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 1.4561973183 39.6251447142 2 1.4759678371 40.1631278967 3 1.5907741019 43.2871652774 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.235571439298155 @@ 1 2 -197.215800920519428 @@ 1 3 -197.100994655737679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4927 % Double Excitation Contribution : 1.5073 % ||T1||/||T2|| : 8.0834 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 | | -0.694326 | | 7 7 | 1 1 | 34 | | 0.694326 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | 0.025037 | | 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | -0.025037 | | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.028101 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.028101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.1631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7222 % Double Excitation Contribution : 3.2778 % ||T1||/||T2|| : 5.4321 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 | | 0.924070 | | 6 6 | 1 1 | 32 | | -0.203822 | | 7 7 | 1 1 | 34 | | -0.203822 | +-----------------------------------------------------------------------------+ | 5 5 5 5 | 2 1 2 2 | 27 26 | 377 | -0.036575 | | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.038141 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.038141 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.041596 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.062895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1930 % Double Excitation Contribution : 2.8070 % ||T1||/||T2|| : 5.8843 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 | | 0.261686 | | 2 2 | 1 1 | 16 | | -0.235901 | | 3 3 | 1 1 | 18 | | -0.235901 | | 5 5 | 1 2 | 26 | | 0.262536 | | 6 6 | 1 1 | 32 | | 0.593515 | | 7 7 | 1 1 | 34 | | 0.593515 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.035281 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.035281 | | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.053110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197173 Printed all double excitations greater than 0.033508 -------------------------- 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 1.3132868157 35.7363521205 2 1.4015765320 38.1388375115 3 1.4369662262 39.1018400767 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.378481941891863 @@ 1 2 -197.290192225629880 @@ 1 3 -197.254802531457813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6387 % Double Excitation Contribution (+/-): 0.1403 % / 0.2210 % ||T1||/||T2|| : 16.6060 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 | | 0.213895 | | 3 3 | 1 1 | 18 | | 0.213895 | | 5 5 | 1 2 | 26 | | 0.441416 | | 6 6 | 1 1 | 32 | | 0.583456 | | 7 7 | 1 1 | 34 | | 0.583456 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.002775 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003844 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.004456 | | 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002499 | | 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002909 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004215 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002532 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.003152 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003002 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004215 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002532 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.003152 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003002 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.002483 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004202 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004271 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004131 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003875 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.005973 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003350 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004202 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004271 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.005973 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003350 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004131 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003875 | | 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002758 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.003119 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.006797 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003410 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004171 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.003119 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.006797 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003410 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004171 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.010994 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003015 | | 5 2 6 1 | 1 2 1 2 | 17 4 | (+) 770 | -0.002411 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.010320 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006053 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003517 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.002499 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004518 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002576 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002576 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003058 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003058 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.002861 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.002861 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003015 | | 5 3 7 1 | 1 2 1 2 | 18 4 | (+) 1063 | -0.002411 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.010320 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006053 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003517 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.002499 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002576 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004518 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002576 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003058 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003058 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.002861 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.002861 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.003732 | | 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.003091 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.003732 | | 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.003091 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.006420 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004810 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.006077 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.009387 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.005141 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002653 | | 6 5 2 1 | 1 2 1 2 | 19 8 | (+) 1452 | 0.002555 | | 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003063 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009237 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006893 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.009486 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.005141 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002653 | | 7 5 3 1 | 1 2 1 2 | 21 8 | (+) 1491 | 0.002555 | | 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003063 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009237 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006893 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.009486 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.002855 | | 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.005901 | | 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.003105 | | 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006400 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.002422 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.006286 | | 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.002647 | | 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006400 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.002422 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.006286 | | 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.002647 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.008229 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004306 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009714 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004844 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.008431 | | 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.004094 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004306 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.008431 | | 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.004094 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009714 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004844 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.006143 | | 3 2 7 6 | 2 1 1 1 | 36 33 | (+) 1936 | -0.002531 | | 3 2 7 6 | 1 2 1 1 | 35 34 | (+) 1902 | -0.002531 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002469 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002469 | | 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.002950 | | 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.002950 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002469 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002469 | | 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.002950 | | 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.002950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199638 Printed all double excitations greater than 0.002404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.1388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5349 % Double Excitation Contribution (+/-): 0.1467 % / 0.3184 % ||T1||/||T2|| : 14.6288 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 | | 0.682897 | | 7 7 | 1 1 | 34 | | -0.682897 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1821 % Double Excitation Contribution (+/-): 0.2195 % / 0.5984 % ||T1||/||T2|| : 11.0118 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 | | 0.853849 | | 6 6 | 1 1 | 32 | | -0.312031 | | 7 7 | 1 1 | 34 | | -0.312031 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.020912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018088 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6952168057 18.9178116096 2 1.2729965085 34.6399970915 3 1.7358877969 47.2359097875 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -197.996551951898653 @@ 2 2 -197.418772249084981 @@ 2 3 -196.955880960691303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1172 % Double Excitation Contribution : 1.8828 % ||T1||/||T2|| : 7.2189 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 | | 0.971283 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.030128 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.027974 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.032988 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.029468 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.029394 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.038238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3466 % Double Excitation Contribution : 2.6534 % ||T1||/||T2|| : 6.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.963953 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.036074 | | 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.034758 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.036580 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.037057 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.052508 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.046550 | | 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.035217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2465 % Double Excitation Contribution : 1.7535 % ||T1||/||T2|| : 7.4851 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 | | 0.983083 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.035009 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.044192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 ******************************************************************************* -------------------------- 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. 18 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6275747227 17.0771769005 2 1.2388467754 33.7107355816 3 1.7049687724 46.3945603326 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.064194034889994 @@ 2 2 -197.452921982253855 @@ 2 3 -196.986799985184405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3819 % Double Excitation Contribution (+/-): 0.1921 % / 0.4261 % ||T1||/||T2|| : 12.6799 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 | | 0.969463 | | 5 6 | 2 1 | 18 | | -0.223223 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.019512 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1332 % Double Excitation Contribution (+/-): 0.2665 % / 0.6003 % ||T1||/||T2|| : 10.6943 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 | | 0.209338 | | 5 6 | 2 1 | 18 | | 0.962258 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021725 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.020794 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.023195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.3946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4713 % Double Excitation Contribution (+/-): 0.1594 % / 0.3693 % ||T1||/||T2|| : 13.7163 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 | | 0.966651 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.015862 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.019967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014543 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6952168057 18.9178116096 2 1.2729965085 34.6399970915 3 1.7358877969 47.2359097875 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -197.996551951898653 @@ 3 2 -197.418772249084981 @@ 3 3 -196.955880960691275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1172 % Double Excitation Contribution : 1.8828 % ||T1||/||T2|| : 7.2189 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 | | 0.971283 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.027974 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.030128 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.032988 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.038238 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.029394 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.029468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3466 % Double Excitation Contribution : 2.6534 % ||T1||/||T2|| : 6.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.963953 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.046550 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.037057 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.052508 | | 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.034758 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.036074 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.036580 | | 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.035217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.2359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2465 % Double Excitation Contribution : 1.7535 % ||T1||/||T2|| : 7.4851 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 | | 0.983083 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.035009 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.044192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198239 Printed all double excitations greater than 0.026484 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6275747227 17.0771769005 2 1.2388467754 33.7107355816 3 1.7049687724 46.3945603326 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.064194034889994 @@ 3 2 -197.452921982253855 @@ 3 3 -196.986799985184405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3819 % Double Excitation Contribution (+/-): 0.1921 % / 0.4261 % ||T1||/||T2|| : 12.6799 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 | | 0.969463 | | 5 7 | 2 1 | 19 | | -0.223223 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019015 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.019512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.7107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1332 % Double Excitation Contribution (+/-): 0.2665 % / 0.6003 % ||T1||/||T2|| : 10.6943 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 | | 0.209338 | | 5 7 | 2 1 | 19 | | 0.962258 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.023195 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021725 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.020794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.3946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4713 % Double Excitation Contribution (+/-): 0.1594 % / 0.3693 % ||T1||/||T2|| : 13.7163 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 | | 0.966651 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.015862 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.019967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199471 Printed all double excitations greater than 0.014543 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4447819273 39.3145161230 2 1.4561973170 39.6251446787 3 1.7695109832 48.1508432288 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.246986830326591 @@ 4 2 -197.235571440603252 @@ 4 3 -196.922257774371445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4610 % Double Excitation Contribution : 1.5390 % ||T1||/||T2|| : 7.9984 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 | | 0.690537 | | 7 6 | 1 1 | 10 | | -0.690536 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010042 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005438 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008963 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008963 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005717 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005717 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010042 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.008963 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.008963 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.009032 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010296 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.010296 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005438 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.005717 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005717 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.010296 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.009032 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010296 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006252 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.005107 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.006252 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006593 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.005107 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.006252 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006252 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.006593 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006593 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.006593 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.005934 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.009503 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.009723 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.009602 | | 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005142 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005610 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015232 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005934 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.009503 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.009723 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.012601 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.017673 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.017673 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.012601 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.005934 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015232 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.017673 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.017673 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.009602 | | 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005142 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005610 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005934 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.005513 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.005825 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006225 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006225 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.005232 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.005232 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.005513 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.005825 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006225 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.005232 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006225 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.005232 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.005878 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.005878 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.005878 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.005878 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010417 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013149 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.015087 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.024203 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015490 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014379 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.019163 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013149 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009388 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006598 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014379 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010417 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021476 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012088 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.015490 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014379 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021476 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.015087 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009388 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006598 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014379 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012088 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.019163 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.024203 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007482 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.006800 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.009649 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.010301 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.006800 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.007336 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.013302 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.007641 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.015590 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016980 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.013302 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008792 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.015590 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016979 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.010301 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.007336 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.009649 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008792 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.013302 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.007641 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.007482 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.013302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.004962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.6251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2901 % Double Excitation Contribution : 1.7099 % ||T1||/||T2|| : 7.5817 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 | | 0.693610 | | 7 6 | 1 1 | 10 | | 0.693613 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010108 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005473 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008579 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008975 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.005712 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.005333 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010108 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008975 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008579 | | 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | -0.006019 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.009112 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010360 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.007550 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005473 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.005333 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005712 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.007550 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.009112 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010360 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006288 | | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.018895 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.010948 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.007167 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.006633 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.010949 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.007167 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006288 | | 5 5 7 6 | 2 3 1 1 | 19 19 | 433 | 0.005911 | | 5 5 7 6 | 1 4 1 1 | 18 20 | 455 | 0.005911 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006633 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009586 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.009801 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.009689 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005650 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.015926 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005972 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.009586 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.009801 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012544 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021909 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.017736 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.012544 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015926 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.017736 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.021909 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.009689 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005650 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005972 | | 7 6 1 1 | 1 1 2 2 | 3 3 | 1033 | -0.005587 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.005626 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.005863 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006264 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005266 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.005626 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.005863 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006264 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.005266 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.005921 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.005921 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.010431 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013539 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.015719 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.025011 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015997 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014683 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.018632 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013539 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009713 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006801 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.017638 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010431 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.022685 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012468 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.015997 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.017638 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.022685 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.015719 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.009713 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.006801 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014683 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.012468 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.018632 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.025011 | | 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.008150 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007273 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006591 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.011095 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007273 | | 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.008238 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.013702 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.008243 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.016549 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.018294 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.016284 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009894 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.016549 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.018294 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.011095 | | 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008238 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006591 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.009894 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.013702 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008243 | | 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.008150 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.016284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.005231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8812 % Double Excitation Contribution : 3.1188 % ||T1||/||T2|| : 5.5735 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 | | 0.690585 | | 3 2 | 1 1 | 4 | | 0.690781 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.044257 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.042574 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.038574 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.042586 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.044247 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.038563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035320 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4015768195 38.1388453364 2 1.4454790875 39.3334868162 3 1.7450997168 47.4865788792 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.290191938069768 @@ 4 2 -197.246289670158916 @@ 4 3 -196.946669040790226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.1388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5349 % Double Excitation Contribution (+/-): 0.1467 % / 0.3184 % ||T1||/||T2|| : 14.6289 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 | | 0.682897 | | 7 6 | 1 1 | 10 | | 0.682897 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004917 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004205 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.002739 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.005447 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.007008 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002756 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004424 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005626 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004105 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002857 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004917 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005626 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004105 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002756 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004424 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005222 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003675 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002797 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005028 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004205 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.002739 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.005448 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.007008 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002857 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002797 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005028 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005223 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003675 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003065 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003065 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003238 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004028 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003238 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004591 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004576 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.006245 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004576 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.006245 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004591 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003626 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.004626 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004744 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004678 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.002843 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002754 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007426 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005575 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002913 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003626 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.004626 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004744 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009144 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005791 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.008638 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006627 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.009144 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005791 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007426 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005575 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006627 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.008638 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.004678 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.002843 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002754 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002913 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003125 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.002858 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003033 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003125 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.002858 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003033 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.002878 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.002853 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.002878 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004719 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006098 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.007924 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.006772 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.010536 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011107 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.004516 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007135 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005282 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008393 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006098 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003167 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004305 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003060 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006764 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004719 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010425 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005773 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.004516 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007135 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006764 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010425 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.007924 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.006772 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003167 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004305 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003060 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005282 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005773 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.008393 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.010536 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011107 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.002980 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.002948 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.002839 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003717 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.004205 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.002839 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004705 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.004413 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.002837 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.006645 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006937 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005929 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.002767 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003759 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.006645 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006937 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.004205 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004705 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003717 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003759 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.004413 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.002837 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.002980 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.002948 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005929 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.002767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.002728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4169 % Double Excitation Contribution (+/-): 0.1809 % / 0.4022 % ||T1||/||T2|| : 13.0571 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 | | 0.693979 | | 7 6 | 1 1 | 10 | | -0.693977 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005047 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.004751 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.006646 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.008536 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004264 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.006132 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004264 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.005047 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.006132 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004264 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004264 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.005418 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003770 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003770 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004751 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006646 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.008536 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003770 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005418 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003770 | | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.009366 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.005451 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | -0.005134 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003573 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.005451 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.003573 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005042 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005326 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | -0.007846 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005326 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.007846 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005042 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003743 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004776 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004887 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.004825 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | -0.003144 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.008018 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.006062 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003743 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.004776 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004887 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.010027 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | -0.005970 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.010961 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006803 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.010027 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005970 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | 0.003144 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008018 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006062 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006803 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010961 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.004825 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | -0.003138 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003139 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.005043 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006612 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | -0.008735 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.007589 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.011574 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.012172 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.005018 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007790 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005742 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008758 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006612 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003503 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004721 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003318 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.008719 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005043 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011679 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006274 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | 0.005018 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.007790 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.008719 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | -0.011679 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.008735 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.007589 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003503 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004721 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.003318 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005742 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.006274 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | -0.008758 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.011574 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.012172 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003651 | | 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003768 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003423 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.005187 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003423 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005737 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.005330 | | 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003565 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.007847 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.008549 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.008068 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003741 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004706 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.007847 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.008548 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.005187 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005737 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.004706 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.005330 | | 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.003565 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.003651 | | 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.003768 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.008068 | | 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.003741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.003055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.4866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7552 % Double Excitation Contribution (+/-): 0.4260 % / 0.8187 % ||T1||/||T2|| : 8.9070 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 | | 0.683523 | | 3 2 | 1 1 | 4 | | 0.683526 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.022331 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.022329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022314 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1784227729 32.0665148364 2 1.2679366652 34.5023117511 3 1.3793898841 37.5351081110 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.513345984668121 @@ 5 2 -197.423832092397078 @@ 5 3 -197.312378873536034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8558 % Double Excitation Contribution : 2.1442 % ||T1||/||T2|| : 6.7555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.943806 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.032981 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.062890 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.030428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.197844 Printed all double excitations greater than 0.029286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3393 % Double Excitation Contribution : 1.6607 % ||T1||/||T2|| : 7.6952 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 | | -0.699155 | | 3 7 | 1 1 | 35 | | 0.699155 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 4 1 3 | 3 14 | 471 | 0.026370 | | 5 1 1 1 | 5 4 1 3 | 5 14 | 473 | -0.026370 | | 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.026038 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.038776 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.038776 | | 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.026038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7821 % Double Excitation Contribution : 2.2179 % ||T1||/||T2|| : 6.6398 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 | | 0.646489 | | 3 7 | 1 1 | 35 | | 0.646489 | | 5 1 | 1 3 | 13 | | -0.255866 | | 5 1 | 2 3 | 14 | | -0.224128 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039790 | | 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.032380 | | 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.032380 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197770 Printed all double excitations greater than 0.029785 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 35 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0745592749 29.2402452862 2 1.1685661766 31.7983032070 3 1.2244989420 33.3203111758 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.617209482694761 @@ 5 2 -197.523202580984702 @@ 5 3 -197.467269815599991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4229 % Double Excitation Contribution (+/-): 0.1925 % / 0.3846 % ||T1||/||T2|| : 13.1256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.967190 | | 5 1 | 2 3 | 14 | | -0.219983 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.016720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.015193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5543 % Double Excitation Contribution (+/-): 0.1585 % / 0.2873 % ||T1||/||T2|| : 14.9446 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 | | 0.687374 | | 3 7 | 1 1 | 35 | | 0.687374 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 2 | 10 7 | (-) 226 | -0.007171 | | 5 1 1 1 | 6 2 2 2 | 12 7 | (-) 228 | -0.007171 | | 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 261 | 0.004603 | | 5 1 1 1 | 5 3 2 2 | 11 8 | (-) 263 | 0.004603 | | 5 1 1 1 | 2 4 2 2 | 8 9 | (-) 296 | 0.003246 | | 5 1 1 1 | 4 4 2 2 | 10 9 | (-) 298 | 0.003246 | | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.007719 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.007719 | | 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | -0.012220 | | 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | -0.012220 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.006241 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005780 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | 0.007888 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.006730 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.006241 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005780 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | 0.007888 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.006730 | | 1 1 5 1 | 4 2 1 2 | 26 7 | (+) 242 | 0.003776 | | 1 1 5 1 | 4 2 1 2 | 26 7 | (-) 242 | 0.005005 | | 1 1 5 1 | 1 2 2 2 | 28 7 | (+) 244 | 0.003776 | | 1 1 5 1 | 1 2 2 2 | 28 7 | (-) 244 | 0.005005 | | 1 1 5 1 | 3 3 1 2 | 25 8 | (+) 277 | -0.002698 | | 1 1 5 1 | 3 3 1 2 | 25 8 | (-) 277 | -0.003008 | | 1 1 5 1 | 5 3 1 2 | 27 8 | (+) 279 | -0.002698 | | 1 1 5 1 | 5 3 1 2 | 27 8 | (-) 279 | -0.003008 | | 5 3 1 3 | 2 2 3 1 | 14 19 | (-) 662 | 0.005105 | | 5 3 1 3 | 4 2 3 1 | 16 19 | (-) 664 | 0.004647 | | 2 3 6 3 | 2 1 1 1 | 34 18 | (-) 646 | -0.006637 | | 3 3 7 3 | 2 1 1 1 | 36 18 | (-) 648 | -0.005507 | | 5 5 1 5 | 6 2 2 1 | 12 21 | (-) 732 | 0.004647 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 734 | 0.005105 | | 5 5 1 5 | 4 4 1 2 | 4 29 | (+) 1012 | 0.003129 | | 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 1012 | 0.004004 | | 5 5 1 5 | 6 4 1 2 | 6 29 | (+) 1014 | 0.003129 | | 5 5 1 5 | 6 4 1 2 | 6 29 | (-) 1014 | 0.004004 | | 1 5 5 5 | 5 1 2 1 | 32 20 | (+) 716 | -0.006442 | | 1 5 5 5 | 5 1 2 1 | 32 20 | (-) 716 | -0.005507 | | 1 5 5 5 | 2 3 1 2 | 24 28 | (-) 996 | -0.005726 | | 1 5 5 5 | 4 3 1 2 | 26 28 | (-) 998 | -0.005726 | | 2 5 6 5 | 2 1 1 1 | 34 20 | (-) 718 | -0.006637 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003375 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | 0.003713 | | 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.011208 | | 6 6 2 6 | 2 1 1 1 | 20 32 | (-) 1136 | -0.003557 | | 6 6 2 6 | 1 2 1 1 | 19 33 | (+) 1171 | 0.004497 | | 6 6 2 6 | 1 2 1 1 | 19 33 | (-) 1171 | 0.006154 | | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.003600 | | 7 6 3 6 | 1 2 1 1 | 21 33 | (-) 1173 | 0.005292 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013145 | | 3 6 7 6 | 1 2 1 1 | 35 33 | (-) 1187 | -0.003363 | | 5 7 1 7 | 1 1 1 1 | 1 34 | (+) 1189 | -0.003599 | | 5 7 1 7 | 1 1 1 1 | 1 34 | (-) 1189 | -0.003143 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003375 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | 0.003713 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (+) 1206 | -0.012509 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.003600 | | 5 7 1 7 | 5 2 3 1 | 17 35 | (+) 1241 | 0.004670 | | 5 7 1 7 | 5 2 3 1 | 17 35 | (-) 1241 | 0.005292 | | 6 7 2 7 | 2 1 1 1 | 20 34 | (-) 1208 | -0.003557 | | 6 7 2 7 | 1 2 1 1 | 19 35 | (+) 1243 | 0.004497 | | 6 7 2 7 | 1 2 1 1 | 19 35 | (-) 1243 | 0.006154 | | 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.011208 | | 2 7 6 7 | 1 2 1 1 | 33 35 | (-) 1257 | -0.003143 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013145 | | 3 7 7 7 | 1 2 1 1 | 35 35 | (-) 1259 | -0.003363 | | 6 1 1 2 | 1 1 2 1 | 3 7 | (+) 1401 | 0.005222 | | 6 1 1 2 | 1 1 2 1 | 3 7 | (-) 1401 | -0.002736 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.007991 | | 6 1 1 2 | 1 2 2 1 | 3 8 | (+) 1424 | -0.003461 | | 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.010726 | | 6 6 1 5 | 2 2 3 2 | 6 16 | (-) 1611 | -0.004617 | | 5 6 2 5 | 2 2 1 2 | 8 16 | (+) 1613 | 0.006221 | | 5 6 2 5 | 3 2 1 2 | 9 16 | (-) 1614 | 0.003937 | | 5 6 2 5 | 6 2 1 2 | 12 16 | (-) 1617 | -0.003937 | | 2 6 5 5 | 2 2 2 2 | 17 16 | (-) 1622 | 0.005232 | | 1 6 6 5 | 1 2 1 2 | 18 16 | (+) 1623 | 0.003696 | | 1 6 6 5 | 3 2 1 2 | 20 16 | (-) 1625 | 0.004581 | | 4 6 7 5 | 1 2 1 2 | 23 16 | (-) 1628 | -0.004581 | | 6 5 1 6 | 1 1 3 1 | 5 17 | (-) 1633 | 0.002762 | | 6 5 1 6 | 1 4 2 1 | 3 20 | (-) 1700 | -0.003047 | | 6 8 1 7 | 1 1 2 1 | 3 23 | (-) 1769 | 0.003047 | | 7 1 1 3 | 1 1 2 1 | 3 8 | (+) 1953 | 0.005222 | | 7 1 1 3 | 1 1 2 1 | 3 8 | (-) 1953 | -0.002736 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.007991 | | 7 1 1 3 | 1 2 2 1 | 3 9 | (+) 1976 | -0.003461 | | 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.010726 | | 7 7 1 5 | 2 2 3 2 | 6 16 | (-) 2140 | -0.004617 | | 8 7 2 5 | 1 2 1 2 | 7 16 | (-) 2141 | -0.003937 | | 5 7 3 5 | 2 2 1 2 | 9 16 | (+) 2143 | 0.006221 | | 5 7 3 5 | 3 2 1 2 | 10 16 | (-) 2144 | -0.003937 | | 3 7 5 5 | 2 2 2 2 | 17 16 | (-) 2151 | -0.004581 | | 4 7 6 5 | 1 2 1 2 | 18 16 | (-) 2152 | 0.005232 | | 1 7 7 5 | 1 2 1 2 | 19 16 | (+) 2153 | 0.003696 | | 1 7 7 5 | 3 2 1 2 | 21 16 | (-) 2155 | -0.004581 | | 7 8 1 6 | 1 1 3 1 | 5 17 | (-) 2162 | 0.002762 | | 7 5 1 7 | 1 1 2 1 | 3 18 | (-) 2183 | 0.003047 | | 7 5 1 7 | 1 4 2 1 | 3 21 | (-) 2252 | 0.003047 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 2387 | 0.006442 | | 6 7 3 6 | 1 1 1 1 | 6 10 | (+) 2441 | 0.012509 | | 6 7 3 6 | 2 1 1 1 | 7 10 | (+) 2442 | -0.004670 | | 2 7 7 6 | 1 2 1 1 | 12 11 | (+) 2460 | 0.003599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199554 Printed all double excitations greater than 0.002671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4540 % Double Excitation Contribution (+/-): 0.1839 % / 0.3622 % ||T1||/||T2|| : 13.4961 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 | | -0.699649 | | 3 7 | 1 1 | 35 | | 0.699649 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.015109 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.015109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014779 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1779080178 32.0525076361 2 1.2754977059 34.7080581342 3 1.4434074774 39.2771154387 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.513860739824167 @@ 6 2 -197.416271051713409 @@ 6 3 -197.248361280227527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1481 % Double Excitation Contribution : 2.8519 % ||T1||/||T2|| : 5.8365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.951458 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.049580 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.054056 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.055727 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.046064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1606 % Double Excitation Contribution : 1.8394 % ||T1||/||T2|| : 7.3052 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 | | 0.964376 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.029316 | | 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.036024 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.038590 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.033600 | | 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.027579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.027125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9475 % Double Excitation Contribution : 2.0525 % ||T1||/||T2|| : 6.9080 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 | | 0.971892 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.034350 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.037614 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.031528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028653 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1174864055 30.4083519282 2 1.2644182610 34.4065711011 3 1.3933564462 37.9151575993 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.574282352159912 @@ 6 2 -197.427350496654299 @@ 6 3 -197.298412311401734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1699 % Double Excitation Contribution (+/-): 0.2379 % / 0.5922 % ||T1||/||T2|| : 10.9299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.960651 | | 5 2 | 2 1 | 8 | | -0.219829 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.019429 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.026277 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.019726 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.025625 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.021845 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.019831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3969 % Double Excitation Contribution (+/-): 0.1928 % / 0.4103 % ||T1||/||T2|| : 12.8374 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 | | 0.982565 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.017794 | | 6 1 1 1 | 1 2 2 3 | 3 12 | (+) 1084 | 0.018228 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.016105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3417 % Double Excitation Contribution (+/-): 0.2243 % / 0.4340 % ||T1||/||T2|| : 12.2842 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 | | 0.968465 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 2 2 3 | 4 12 | (+) 1085 | 0.016473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016227 ******************************************************************************* -------------------------- 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. 8 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1779080178 32.0525076361 2 1.2754977059 34.7080581342 3 1.4434074774 39.2771154387 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.513860739824167 @@ 7 2 -197.416271051713409 @@ 7 3 -197.248361280227527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1481 % Double Excitation Contribution : 2.8519 % ||T1||/||T2|| : 5.8365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.951458 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.049580 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.054056 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.055727 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.046064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1606 % Double Excitation Contribution : 1.8394 % ||T1||/||T2|| : 7.3052 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 | | 0.964376 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.029316 | | 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.036024 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.038590 | | 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.027579 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.033600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.027125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9475 % Double Excitation Contribution : 2.0525 % ||T1||/||T2|| : 6.9080 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 | | 0.971892 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.034350 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.037614 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.031528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028653 ******************************************************************************* -------------------------- 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. 8 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1174864055 30.4083519282 2 1.2644182610 34.4065711011 3 1.3933564462 37.9151575993 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.574282352159912 @@ 7 2 -197.427350496654327 @@ 7 3 -197.298412311401734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.4084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1699 % Double Excitation Contribution (+/-): 0.2379 % / 0.5922 % ||T1||/||T2|| : 10.9299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.960651 | | 5 3 | 2 1 | 9 | | -0.219829 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.019429 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.026277 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.019726 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.025625 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.019831 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.021845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3969 % Double Excitation Contribution (+/-): 0.1928 % / 0.4103 % ||T1||/||T2|| : 12.8374 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 | | 0.982565 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.017794 | | 3 1 5 1 | 2 3 1 3 | 15 13 | (+) 1418 | 0.018228 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.016105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3417 % Double Excitation Contribution (+/-): 0.2243 % / 0.4340 % ||T1||/||T2|| : 12.2842 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 | | 0.968465 | +-----------------------------------------------------------------------------+ | 3 1 5 1 | 1 3 2 3 | 16 13 | (+) 1419 | 0.016473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016227 ******************************************************************************* -------------------------- 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. 4 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2632665643 34.3752318403 2 1.2679366866 34.5023123343 3 1.9549264525 53.1962548003 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.428502193333173 @@ 8 2 -197.423832070967364 @@ 8 3 -196.736842305147604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4012 % Double Excitation Contribution : 1.5988 % ||T1||/||T2|| : 7.8453 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 | | 0.698706 | | 3 6 | 1 1 | 10 | | -0.698705 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026100 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3393 % Double Excitation Contribution : 1.6607 % ||T1||/||T2|| : 7.6952 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 | | 0.699164 | | 3 6 | 1 1 | 10 | | 0.699145 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026369 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026370 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.025821 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.025820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198332 Printed all double excitations greater than 0.025773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 53.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8551 % Double Excitation Contribution : 3.1449 % ||T1||/||T2|| : 5.5496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.693968 | | 7 2 | 1 1 | 4 | | 0.694780 | +-----------------------------------------------------------------------------+ | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.041547 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.041502 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.040665 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.040714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035468 ******************************************************************************* -------------------------- 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. 4 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2244989936 33.3203125797 2 1.2641673383 34.3997431483 3 1.9308873387 52.5421172399 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.467269764009814 @@ 8 2 -197.427601419310975 @@ 8 3 -196.760881418899970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4540 % Double Excitation Contribution (+/-): 0.1839 % / 0.3621 % ||T1||/||T2|| : 13.4962 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 | | 0.699648 | | 3 6 | 1 1 | 10 | | 0.699649 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008065 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008065 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004666 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005164 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004666 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005164 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.004911 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004911 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003050 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003430 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003050 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003430 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003445 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003445 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.007899 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.007899 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.006517 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.007183 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.006517 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.007183 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012580 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012580 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008330 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008354 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008330 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008354 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008114 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006658 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004651 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003998 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004686 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005494 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006658 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008114 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004686 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003998 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006821 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006821 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.004034 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.003810 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004034 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003810 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006427 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005183 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005426 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003716 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003807 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004459 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008585 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.004405 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010572 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.007726 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.006683 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010572 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008585 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.006683 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011561 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007726 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005183 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005426 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005226 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006427 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004459 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003716 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.005271 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003081 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.009039 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003686 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011983 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005029 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004435 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006386 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004294 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.002978 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005107 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.005974 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.003671 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003801 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003474 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003226 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003351 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003133 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003500 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003151 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005156 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.003944 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005271 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003081 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.009039 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003686 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011983 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005029 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006386 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004294 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004435 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.005974 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.003671 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003801 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.002978 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005107 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003226 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003474 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003133 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003500 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003351 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003151 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.003944 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005494 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004651 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.004379 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004405 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006180 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005226 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003051 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003807 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004379 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004880 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.008340 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011560 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.005954 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004880 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006180 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005955 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.008340 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3813 % Double Excitation Contribution (+/-): 0.2102 % / 0.4085 % ||T1||/||T2|| : 12.6735 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 | | -0.702190 | | 3 6 | 1 1 | 10 | | 0.702190 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008391 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008391 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004916 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005609 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004916 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005609 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005116 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005116 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003215 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003696 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003215 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.003696 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003567 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003567 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008324 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.008324 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007046 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.007710 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.007046 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.007710 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013120 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013120 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.009009 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.009069 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.009009 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.009069 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008512 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006958 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004788 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.004268 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.005044 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005891 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006958 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008512 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.005044 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.004268 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007073 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007073 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.004341 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.004178 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.004341 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.004178 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006673 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005624 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005616 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004040 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004479 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004985 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.009284 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.005066 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.012602 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008713 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005303 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.012602 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.009284 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005303 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.012590 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.008713 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005624 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005616 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005448 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006673 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004985 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004040 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.005514 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.009455 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003844 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.012509 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005098 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004370 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.006624 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004370 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.003847 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.006106 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.003731 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003847 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003513 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003397 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003169 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003397 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.005084 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.003873 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.006447 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.005051 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.003356 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.005514 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.009455 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003844 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.012508 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005098 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006624 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004369 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004369 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006106 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.003731 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003847 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.003847 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003513 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003169 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003397 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003397 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003873 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.005050 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005891 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.004788 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.004453 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.005066 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008208 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005448 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004479 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.004453 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004890 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.008739 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.012590 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.005328 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004890 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.008208 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.005329 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.008739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 52.5421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7884 % Double Excitation Contribution (+/-): 0.4079 % / 0.8038 % ||T1||/||T2|| : 9.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698988 | | 7 2 | 1 1 | 4 | | 0.698991 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.008159 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008159 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.006482 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.012708 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.006481 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.012708 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005204 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005204 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.004404 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.007459 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.004404 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.007459 | | 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.004882 | | 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.004882 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.011079 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.011080 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.016032 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.015502 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.016031 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.015501 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013347 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013347 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.019939 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.021197 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.019940 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.021197 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.007430 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007811 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.012173 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.010248 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.012319 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007811 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007429 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.010248 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.012174 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006271 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006271 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.008701 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.010747 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.008700 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.010746 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005994 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005409 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.006541 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.009494 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.007689 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.008373 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.011058 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.009117 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.010413 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.017735 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.020625 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.010413 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.011059 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.020624 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.016762 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.017734 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005409 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006541 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005706 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.005994 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.008373 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.009494 | | 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.005106 | | 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.005926 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.006378 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.010128 | | 2 4 5 2 | 2 1 1 1 | 15 7 | (-) 621 | -0.004484 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.004999 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.013062 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005777 | | 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.005106 | | 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.005926 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.006377 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.010128 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.013061 | | 3 1 5 2 | 2 2 1 1 | 15 8 | (-) 1173 | -0.004484 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.004995 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005777 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | 0.006871 | | 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.007645 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | 0.004550 | | 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | -0.006160 | | 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.006338 | | 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | 0.008959 | | 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | 0.007003 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.012318 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.006338 | | 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.007644 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | 0.004551 | | 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | -0.006160 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | 0.008959 | | 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | 0.006871 | | 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | 0.007003 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.009116 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005706 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.007689 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.016763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.004403 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 : -198.6917687576143976 Iter. 1: Coupled cluster CCSD energy : -198.6956800337626419 Iter. 2: Coupled cluster CCSD energy : -198.6992971499917076 Iter. 3: Coupled cluster CCSD energy : -198.6993296131964257 Iter. 4: Coupled cluster CCSD energy : -198.6993670947609587 Iter. 5: Coupled cluster CCSD energy : -198.6993672295435260 Iter. 6: Coupled cluster CCSD energy : -198.6993661819380463 Iter. 7: Coupled cluster CCSD energy : -198.6993660525307916 Iter. 8: Coupled cluster CCSD energy : -198.6993660267050643 Iter. 9: Coupled cluster CCSD energy : -198.6993660224476912 CCSD energy converged to within 0.10D-07 is -198.699366022448 Final 2-norm of the CC vector function: 1.67699197D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.3338660161 Total RSTAR energy: -198.6917687576 Total CCSD energy: -198.6993660224 +--------------------------------------------+ ! 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 1.4334553025 39.0063029842 2 1.4473276209 39.3837879709 3 1.5355613891 41.7847509366 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.265910719944827 @@ 1 2 -197.252038401514199 @@ 1 3 -197.163804633352754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.0063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7701 % Double Excitation Contribution : 17.2299 % ||T1||/||T2|| : 2.1918 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 | | 0.852550 | | 6 6 | 1 1 | 32 | | -0.192287 | | 7 7 | 1 1 | 34 | | -0.192287 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.226370 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.120116 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.226370 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.120116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.181956 Printed all double excitations greater than 0.083018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8712 % Double Excitation Contribution : 6.1288 % ||T1||/||T2|| : 3.9136 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 | | -0.676620 | | 7 7 | 1 1 | 34 | | 0.676620 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.119371 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.083677 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.119371 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.083677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193774 Printed all double excitations greater than 0.049513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3527 % Double Excitation Contribution : 85.6473 % ||T1||/||T2|| : 0.4094 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 | | -0.258472 | | 7 7 | 1 1 | 34 | | 0.258472 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.562598 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.291920 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.562598 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.291920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.075770 Printed all double excitations greater than 0.185092 -------------------------- 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 1.3098406919 35.6425783221 2 1.3991904346 38.0739084982 3 1.4287436805 38.8780932275 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.389525330512555 @@ 1 2 -197.300175587868154 @@ 1 3 -197.270622341953668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5939 % Double Excitation Contribution (+/-): 0.1450 % / 0.2611 % ||T1||/||T2|| : 15.6608 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 | | 0.219225 | | 3 3 | 1 1 | 18 | | 0.219225 | | 5 5 | 1 2 | 26 | | 0.449892 | | 6 6 | 1 1 | 32 | | 0.577624 | | 7 7 | 1 1 | 34 | | 0.577624 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002741 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.002956 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003956 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006373 | | 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002762 | | 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002663 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004717 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002619 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004040 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003504 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004717 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002619 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004040 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003504 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004128 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004885 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004240 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.002984 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004559 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003469 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007059 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003238 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004885 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004240 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007059 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003238 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.002984 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004559 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003469 | | 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002874 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004131 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.006899 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003342 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004267 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004131 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.006899 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003342 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004267 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012333 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003396 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.010880 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.005710 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003385 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003363 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004009 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002857 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002752 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002857 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002752 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003472 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003472 | | 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002629 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003737 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003737 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003396 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.010880 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.005710 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003385 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003363 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002857 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002752 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004009 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002857 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002752 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003472 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003472 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003737 | | 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002629 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003737 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004203 | | 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002781 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004203 | | 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002781 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.006990 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004102 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007505 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.011695 | | 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002619 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004304 | | 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.002914 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009238 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006112 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.009921 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004304 | | 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.002914 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009238 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006112 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.009921 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003014 | | 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006737 | | 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003282 | | 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004216 | | 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006263 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007397 | | 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006263 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007397 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006709 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004304 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.008886 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004734 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006920 | | 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003785 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004304 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006920 | | 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003785 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.008886 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004734 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.002643 | | 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002729 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002926 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002926 | | 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003507 | | 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.003924 | | 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.003924 | | 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002729 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002926 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002926 | | 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.003924 | | 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003507 | | 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.003924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.002549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4972 % Double Excitation Contribution (+/-): 0.1211 % / 0.3817 % ||T1||/||T2|| : 14.0675 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 | | 0.679937 | | 7 7 | 1 1 | 34 | | -0.679937 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.8781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9904 % Double Excitation Contribution (+/-): 0.1897 % / 0.8199 % ||T1||/||T2|| : 9.9021 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 | | 0.845909 | | 5 5 | 2 2 | 27 | | -0.202101 | | 6 6 | 1 1 | 32 | | -0.317111 | | 7 7 | 1 1 | 34 | | -0.317111 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.024817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020096 ******************************************************************************* -------------------------- 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 0.6952965959 18.9199828101 2 1.2686800267 34.5225396469 3 1.7303525796 47.0852888628 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.004069426576109 @@ 2 2 -197.430685995714413 @@ 2 3 -196.969013442825002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7672 % Double Excitation Contribution : 2.2328 % ||T1||/||T2|| : 6.6172 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 | | 0.968936 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.032795 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.036575 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.036823 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.039241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197755 Printed all double excitations greater than 0.029885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3691 % Double Excitation Contribution : 3.6309 % ||T1||/||T2|| : 5.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.958395 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.038444 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.050497 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.043128 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.072444 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.053865 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.040073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7172 % Double Excitation Contribution : 2.2828 % ||T1||/||T2|| : 6.5426 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 | | 0.979185 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.040347 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.049538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197704 Printed all double excitations greater than 0.030218 ******************************************************************************* -------------------------- 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 0.6264187867 17.0457222826 2 1.2334568726 33.5640688656 3 1.6989583453 46.2310082919 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.072947235698877 @@ 2 2 -197.465909149890791 @@ 2 3 -197.000407677101407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3125 % Double Excitation Contribution (+/-): 0.1650 % / 0.5225 % ||T1||/||T2|| : 12.0190 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 | | 0.967791 | | 5 6 | 2 1 | 18 | | -0.228463 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.023546 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9341 % Double Excitation Contribution (+/-): 0.2319 % / 0.8340 % ||T1||/||T2|| : 9.6344 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 | | 0.216304 | | 5 6 | 2 1 | 18 | | 0.959239 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.021314 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.022968 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.021802 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021693 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.020808 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028663 | | 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.020679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3539 % Double Excitation Contribution (+/-): 0.1406 % / 0.5055 % ||T1||/||T2|| : 12.4006 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 | | 0.962692 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.022174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016076 ******************************************************************************* -------------------------- 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 0.6952965959 18.9199828101 2 1.2686800267 34.5225396469 3 1.7303525796 47.0852888628 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.004069426576109 @@ 3 2 -197.430685995714384 @@ 3 3 -196.969013442825002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7672 % Double Excitation Contribution : 2.2328 % ||T1||/||T2|| : 6.6172 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 | | 0.968936 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.036575 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.032795 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.036823 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.039241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197755 Printed all double excitations greater than 0.029885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3691 % Double Excitation Contribution : 3.6309 % ||T1||/||T2|| : 5.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.958395 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.053865 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.043128 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.072444 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.038444 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.050497 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.040073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7172 % Double Excitation Contribution : 2.2828 % ||T1||/||T2|| : 6.5426 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 | | 0.979185 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.040347 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.049538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197704 Printed all double excitations greater than 0.030218 ******************************************************************************* -------------------------- 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 0.6264187867 17.0457222826 2 1.2334568726 33.5640688656 3 1.6989583453 46.2310082919 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.072947235698877 @@ 3 2 -197.465909149890791 @@ 3 3 -197.000407677101407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3125 % Double Excitation Contribution (+/-): 0.1650 % / 0.5225 % ||T1||/||T2|| : 12.0190 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 | | 0.967791 | | 5 7 | 2 1 | 19 | | -0.228463 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020094 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.023546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9341 % Double Excitation Contribution (+/-): 0.2319 % / 0.8340 % ||T1||/||T2|| : 9.6344 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 | | 0.216304 | | 5 7 | 2 1 | 19 | | 0.959239 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028663 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.021802 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021693 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.021314 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.022968 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.020808 | | 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.020679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3539 % Double Excitation Contribution (+/-): 0.1406 % / 0.5055 % ||T1||/||T2|| : 12.4006 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 | | 0.962692 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.022174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199353 Printed all double excitations greater than 0.016076 ******************************************************************************* -------------------------- 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 1.4429152118 39.2637202095 2 1.4473276496 39.3837887510 3 1.5355613438 41.7847497052 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.256450810690183 @@ 4 2 -197.252038372844737 @@ 4 3 -197.163804678608585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1773 % Double Excitation Contribution : 1.8227 % ||T1||/||T2|| : 7.3391 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 | | 0.687260 | | 7 6 | 1 1 | 10 | | -0.687260 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011402 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005581 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005775 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009926 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009926 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005647 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005647 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006475 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006475 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011402 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009926 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009926 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012735 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011711 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011711 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005581 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005775 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005647 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005647 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006475 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006475 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011711 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012735 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011711 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007635 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.005546 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007635 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007527 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.005546 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007635 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007635 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007527 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007527 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007527 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006294 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006294 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006858 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006858 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007716 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.010314 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011870 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013553 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006294 | | 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005618 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006586 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018458 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007716 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010314 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011870 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013868 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023253 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006294 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023253 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013868 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007716 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018458 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023253 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023253 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013553 | | 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005618 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006586 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007716 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.007122 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007155 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007425 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007425 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006755 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006328 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006328 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.007122 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007155 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007425 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006328 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006755 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007425 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006328 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007470 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007470 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007470 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007470 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009246 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012387 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.015151 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.023190 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.014890 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013496 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.018329 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012387 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009375 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006406 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013496 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009246 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.022610 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011229 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.014890 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013496 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.022610 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.015151 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009375 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006406 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013496 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.011229 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.018329 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.023190 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007170 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.005948 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009260 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.007170 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.008833 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.006525 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.019784 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016370 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.008833 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008365 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.019784 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016370 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.009260 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.005948 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008365 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.008833 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.006525 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.008833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198169 Printed all double excitations greater than 0.005400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9818 % Double Excitation Contribution : 9.0182 % ||T1||/||T2|| : 3.1763 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 | | 0.666125 | | 7 6 | 1 1 | 10 | | 0.666125 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.235039 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.082379 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.082379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190769 Printed all double excitations greater than 0.060061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.7847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6504 % Double Excitation Contribution : 91.3496 % ||T1||/||T2|| : 0.3077 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 | | 0.200662 | | 7 6 | 1 1 | 10 | | 0.200662 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.873547 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.226633 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.226633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.058823 Printed all double excitations greater than 0.191154 ******************************************************************************* -------------------------- 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 1.3991908578 38.0739200155 2 1.4323790256 38.9770160005 3 1.5003873554 40.8276167903 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.300175164617315 @@ 4 2 -197.266986996826603 @@ 4 3 -197.198978667092859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 38.0739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4972 % Double Excitation Contribution (+/-): 0.1211 % / 0.3817 % ||T1||/||T2|| : 14.0675 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 | | 0.679937 | | 7 6 | 1 1 | 10 | | 0.679937 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005473 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.003797 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004195 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.006010 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.002920 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006225 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004951 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004699 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004384 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002846 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003259 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005473 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004699 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004384 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004951 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007043 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.002999 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003961 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005753 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.003797 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004195 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006010 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.002920 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006225 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002846 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003259 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005753 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007043 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.002999 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003961 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003730 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003730 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003700 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004051 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003700 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003960 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003628 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004133 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003628 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004133 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003960 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003525 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005215 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006064 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006709 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003107 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003092 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003414 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009271 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005157 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003810 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003525 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005215 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006064 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007553 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006152 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011376 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003107 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007251 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007553 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006152 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009271 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005157 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007251 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011376 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006709 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003092 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003414 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003810 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004245 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003463 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003645 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003155 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004245 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003463 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003645 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003155 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003642 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003208 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003642 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004194 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006018 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.007869 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.006825 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009361 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010937 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003583 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006993 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003984 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007677 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006018 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004278 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003082 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006642 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004194 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011338 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005459 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003583 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006993 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006642 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011338 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.007869 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.006825 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004278 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003082 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003984 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005459 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007677 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009361 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010937 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003038 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003598 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003038 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003935 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.008547 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006362 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.004651 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003619 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.008547 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006362 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003598 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003935 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003619 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.004651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.002836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6712 % Double Excitation Contribution (+/-): 0.1552 % / 4.1736 % ||T1||/||T2|| : 4.7012 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 | | 0.679164 | | 7 6 | 1 1 | 10 | | -0.679164 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.172360 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.055866 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.055866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195623 Printed all double excitations greater than 0.041611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.2957 % Double Excitation Contribution (+/-): 0.2572 % / 55.4471 % ||T1||/||T2|| : 0.8917 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 | | 0.454620 | | 7 6 | 1 1 | 10 | | -0.454620 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.685413 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.174490 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.174490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.133110 Printed all double excitations greater than 0.149271 ******************************************************************************* -------------------------- 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 1.1781377574 32.0587591701 2 1.2664970022 34.4631365280 3 1.3801674624 37.5562670936 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.521228265003401 @@ 5 2 -197.432869020235586 @@ 5 3 -197.319198560042082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3964 % Double Excitation Contribution : 2.6036 % ||T1||/||T2|| : 6.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.941570 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.042634 | | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.038248 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.070270 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.039430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution : 2.0075 % ||T1||/||T2|| : 6.9867 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 | | -0.697434 | | 3 7 | 1 1 | 35 | | 0.697434 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.044200 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.044200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3653 % Double Excitation Contribution : 2.6347 % ||T1||/||T2|| : 6.0791 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 | | 0.645859 | | 3 7 | 1 1 | 35 | | 0.645859 | | 5 1 | 1 3 | 13 | | -0.248866 | | 5 1 | 2 3 | 14 | | -0.225666 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042768 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197348 Printed all double excitations greater than 0.032463 ******************************************************************************* -------------------------- 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 1.0719260160 29.1685906653 2 1.1656183284 31.7180881754 3 1.2227103889 33.2716421689 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.627440006475410 @@ 5 2 -197.533747694080716 @@ 5 3 -197.476655633582567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3483 % Double Excitation Contribution (+/-): 0.1656 % / 0.4860 % ||T1||/||T2|| : 12.3473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.965714 | | 5 1 | 2 3 | 14 | | -0.227390 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5196 % Double Excitation Contribution (+/-): 0.1435 % / 0.3369 % ||T1||/||T2|| : 14.3930 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 | | 0.686944 | | 3 7 | 1 1 | 35 | | 0.686944 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014271 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.199519 Printed all double excitations greater than 0.013862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4052 % Double Excitation Contribution (+/-): 0.1543 % / 0.4404 % ||T1||/||T2|| : 12.9281 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 | | -0.698866 | | 3 7 | 1 1 | 35 | | 0.698866 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.015468 | | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015451 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.015468 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015424 ******************************************************************************* -------------------------- 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 1.1698777952 31.8339941630 2 1.2703973620 34.5692707154 3 1.4393818337 39.1675721019 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.529488227282229 @@ 6 2 -197.428968660493837 @@ 6 3 -197.259984188738798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6310 % Double Excitation Contribution : 4.3690 % ||T1||/||T2|| : 4.6785 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 | | -0.212870 | | 5 2 | 1 1 | 7 | | 0.935133 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.062043 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.057124 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.062959 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.081044 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.052358 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.042004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4082 % Double Excitation Contribution : 2.5918 % ||T1||/||T2|| : 6.1306 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 | | 0.952673 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.051747 | | 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.033955 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041047 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.045462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1955 % Double Excitation Contribution : 2.8045 % ||T1||/||T2|| : 5.8870 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 | | 0.966933 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.045949 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.033619 | | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.035339 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.041980 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.041750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033493 ******************************************************************************* -------------------------- 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 1.1125629565 30.2743780658 2 1.2588970881 34.2563323455 3 1.3899870537 37.8234717652 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.586803065995753 @@ 6 2 -197.440468934334433 @@ 6 3 -197.309378968742578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9682 % Double Excitation Contribution (+/-): 0.1935 % / 0.8383 % ||T1||/||T2|| : 9.7937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.956522 | | 5 2 | 2 1 | 8 | | -0.223757 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.025582 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031411 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.023706 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035074 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2351 % Double Excitation Contribution (+/-): 0.1734 % / 0.5915 % ||T1||/||T2|| : 11.3904 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 | | 0.980351 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.022436 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.020231 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1880 % Double Excitation Contribution (+/-): 0.2122 % / 0.5998 % ||T1||/||T2|| : 11.0524 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 | | 0.966277 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.025175 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018022 ******************************************************************************* -------------------------- 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 1.1698777952 31.8339941630 2 1.2703973620 34.5692707154 3 1.4393818337 39.1675721019 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.529488227282229 @@ 7 2 -197.428968660493837 @@ 7 3 -197.259984188738798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6310 % Double Excitation Contribution : 4.3690 % ||T1||/||T2|| : 4.6785 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 | | -0.212870 | | 5 3 | 1 1 | 8 | | 0.935133 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.062043 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.057124 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.062959 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.081044 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.052358 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.042004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4082 % Double Excitation Contribution : 2.5918 % ||T1||/||T2|| : 6.1306 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 | | 0.952673 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.051747 | | 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.033955 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041047 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.045462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.197391 Printed all double excitations greater than 0.032198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1955 % Double Excitation Contribution : 2.8045 % ||T1||/||T2|| : 5.8870 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 | | 0.966933 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.045949 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.033619 | | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.035339 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.041980 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.041750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033493 ******************************************************************************* -------------------------- 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 1.1125629565 30.2743780658 2 1.2588970881 34.2563323455 3 1.3899870537 37.8234717652 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.586803065995753 @@ 7 2 -197.440468934334433 @@ 7 3 -197.309378968742550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9682 % Double Excitation Contribution (+/-): 0.1935 % / 0.8383 % ||T1||/||T2|| : 9.7937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.956522 | | 5 3 | 2 1 | 9 | | -0.223757 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.025582 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031411 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.023706 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035074 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2351 % Double Excitation Contribution (+/-): 0.1734 % / 0.5915 % ||T1||/||T2|| : 11.3904 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 | | 0.980351 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.022436 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018544 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.020231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1880 % Double Excitation Contribution (+/-): 0.2122 % / 0.5998 % ||T1||/||T2|| : 11.0524 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 | | 0.966277 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.025175 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018022 ******************************************************************************* -------------------------- 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 1.2614393318 34.3255103163 2 1.2664970022 34.4631365288 3 1.8496364250 50.3311674100 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.437926690604542 @@ 8 2 -197.432869020203157 @@ 8 3 -196.849729597425323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0689 % Double Excitation Contribution : 1.9311 % ||T1||/||T2|| : 7.1263 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 | | 0.697047 | | 3 6 | 1 1 | 10 | | -0.697047 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017135 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017135 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.010504 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.010504 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010615 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010615 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.007823 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.007823 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007147 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007147 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.016777 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.016777 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.017568 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.017568 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.025343 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.025343 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.016872 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.016872 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016633 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.012810 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.006501 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.012810 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016633 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.006501 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013213 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013213 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.005968 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.005968 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012425 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010357 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007518 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.008986 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006922 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.021434 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.023362 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007948 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006556 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006922 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.012299 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.023362 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.021434 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007948 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.012299 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.006556 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010357 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012425 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.008986 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007518 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.007812 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.015887 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.008411 | | 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006086 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.008886 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011486 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009808 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.005835 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009808 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011789 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010751 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011789 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007196 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006466 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007577 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007806 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006220 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007806 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006220 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.006907 | | 5 5 2 7 | 3 1 1 1 | 9 18 | 868 | 0.005566 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007823 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008211 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007823 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009000 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.008820 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.008868 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009000 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.006666 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006424 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006666 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006424 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.007812 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.015887 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.008886 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.008411 | | 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006086 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011486 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005835 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009808 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009808 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.010751 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011789 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011789 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007196 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007806 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006220 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006466 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007577 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007806 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006220 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006907 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008211 | | 5 5 3 6 | 1 3 1 1 | 8 19 | 1419 | -0.005566 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007823 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007823 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.006666 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.008820 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.008868 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.006666 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006424 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009000 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009000 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006424 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010275 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006756 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006922 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006623 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005886 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015022 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007948 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010275 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.016951 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.020875 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006922 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015131 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.016951 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015022 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015131 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.020875 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006756 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006623 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005886 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.005559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9925 % Double Excitation Contribution : 2.0075 % ||T1||/||T2|| : 6.9867 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 | | 0.697434 | | 3 6 | 1 1 | 10 | | 0.697434 | +-----------------------------------------------------------------------------+ | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.028364 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.028364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.3312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5105 % Double Excitation Contribution : 96.4895 % ||T1||/||T2|| : 0.1907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.131559 | | 7 2 | 1 1 | 4 | | -0.131559 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.639789 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.639787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.037472 Printed all double excitations greater than 0.196458 ******************************************************************************* -------------------------- 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 1.2227106489 33.2716492457 2 1.2613374091 34.3227368584 3 1.8547263461 50.4696712074 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.476655373517104 @@ 8 2 -197.438028613310621 @@ 8 3 -196.844639676370491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4052 % Double Excitation Contribution (+/-): 0.1543 % / 0.4404 % ||T1||/||T2|| : 12.9281 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 | | 0.698867 | | 3 6 | 1 1 | 10 | | 0.698867 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008373 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008373 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004105 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.004798 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004105 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004798 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005160 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005160 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003674 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003674 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003547 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003547 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008188 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.008188 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.006692 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.008191 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.006692 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.008191 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012522 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012522 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007316 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.007613 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007316 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007613 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008056 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.005923 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003412 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003370 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003571 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.005923 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008056 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003370 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006607 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006607 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003228 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003228 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006154 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004562 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005027 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003262 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003438 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004271 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007278 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003414 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011183 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.007339 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.004816 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011183 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007278 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.004816 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.009868 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007339 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004562 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005027 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004850 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006154 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004271 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003262 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004546 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004080 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.009218 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.007150 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.003781 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003367 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010878 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004012 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005577 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004908 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005584 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004615 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005845 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008509 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.003829 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004071 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003537 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003772 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003905 | | 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003143 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003369 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003651 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004019 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003949 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.004290 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004233 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005275 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004481 | | 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003273 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003210 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004546 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004080 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.009218 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003367 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010878 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.007150 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004012 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.003781 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005577 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005584 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004615 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004908 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008509 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.003829 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004071 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005845 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003537 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003905 | | 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003143 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003772 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003369 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004019 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003949 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003651 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.004290 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004233 | | 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003273 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004481 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003210 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003571 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003412 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005392 | | 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003288 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003464 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003484 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003414 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007778 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004850 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003970 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003438 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005392 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004697 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011634 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003464 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.009868 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007116 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004697 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007778 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007116 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011634 | | 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003288 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003484 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.003085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3017 % Double Excitation Contribution (+/-): 0.1894 % / 0.5089 % ||T1||/||T2|| : 11.9248 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 | | -0.701272 | | 3 6 | 1 1 | 10 | | 0.701272 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008483 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008483 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004499 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005242 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004499 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005242 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005211 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005211 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003990 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.003990 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003643 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003643 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008526 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.008526 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.006988 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.008806 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.006988 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.008806 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012870 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012870 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007918 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008335 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007918 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008335 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008519 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006210 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003355 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003626 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003768 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006210 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008519 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003626 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007011 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007011 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003549 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003549 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006315 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.004968 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.004938 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003531 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004197 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004927 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003498 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007728 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.004259 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.013885 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004001 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008179 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003498 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.013885 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007728 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004001 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010909 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.008179 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004968 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.004938 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005019 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006315 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004927 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003531 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004480 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004121 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.009550 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.005579 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | 0.003446 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003365 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011097 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | 0.003391 | | 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003569 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005803 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004877 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005715 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004877 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004284 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.009368 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004032 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004284 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003579 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003890 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003835 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003821 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003835 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.008643 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.008174 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.004730 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.004569 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.009800 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.008218 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005206 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004337 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004480 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.004121 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.009550 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003365 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011097 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.005579 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003391 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.003446 | | 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003569 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005803 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005715 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004877 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004877 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009368 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004032 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004284 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004284 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003579 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003890 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003821 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003835 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003835 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.008174 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.008218 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.004569 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004337 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.003768 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003355 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005484 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003498 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003528 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004259 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010684 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005019 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004001 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004197 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005484 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004528 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012199 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003498 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010909 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006185 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004528 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010684 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006185 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012199 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003528 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.003343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5035 % Double Excitation Contribution (+/-): 0.3321 % / 77.1644 % ||T1||/||T2|| : 0.5389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.334552 | | 7 2 | 1 1 | 4 | | 0.334552 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.571357 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.571357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.094876 Printed all double excitations greater than 0.176064 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 : -198.6993660224476912 Iter. 1: Coupled cluster CC3 energy : -198.7033309890584292 Iter. 2: Coupled cluster CC3 energy : -198.7032356362059886 Iter. 3: Coupled cluster CC3 energy : -198.7032921937545495 Iter. 4: Coupled cluster CC3 energy : -198.7032927247576595 Iter. 5: Coupled cluster CC3 energy : -198.7032914710996465 Iter. 6: Coupled cluster CC3 energy : -198.7032915414756928 Iter. 7: Coupled cluster CC3 energy : -198.7032915417753998 CC3 energy converged to within 0.10D-07 is -198.703291541775 Final 2-norm of the CC vector function: 9.06923411D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.3338660161 Total RSTAR energy: -198.6993660224 Total CC3 energy: -198.7032915418 +--------------------------------------------+ ! 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= 1.535561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3761093021 37.4458389347 2 1.3817505468 37.5993450100 3 1.4622618743 39.7901696770 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.327182239661056 @@ 1 2 -197.321540995023241 @@ 1 3 -197.241029667481627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.5321 % Double Excitation Contribution : 55.4679 % ||T1||/||T2|| : 0.8960 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 | | 0.621623 | | 6 6 | 1 1 | 32 | | -0.148767 | | 7 7 | 1 1 | 34 | | -0.148767 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.448895 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.227877 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.448895 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.227877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.133465 Printed all double excitations greater than 0.148954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.9230 % Double Excitation Contribution : 85.0770 % ||T1||/||T2|| : 0.4188 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 | | 0.271148 | | 7 7 | 1 1 | 34 | | -0.271148 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.566391 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.292704 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.566391 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.292704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.077261 Printed all double excitations greater than 0.184474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1382 % Double Excitation Contribution : 6.8618 % ||T1||/||T2|| : 3.6842 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 | | -0.671413 | | 7 7 | 1 1 | 34 | | 0.671413 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.147033 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.147033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.193016 Printed all double excitations greater than 0.052390 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= 1.462262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.377361 37.479910 2 1.383557 37.648510 3 1.462451 39.795329 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= 1.462451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.377359 37.479850 2 1.383553 37.648397 3 1.462451 39.795318 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.240840461122076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.1633 % Double Excitation Contribution : 54.8367 % ||T1||/||T2|| : 0.9075 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 | | 0.626036 | | 6 6 | 1 1 | 32 | | -0.149782 | | 7 7 | 1 1 | 34 | | -0.149782 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.445940 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.226787 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.445940 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.226787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.134407 Printed all double excitations greater than 0.148104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6139 % Double Excitation Contribution : 84.3861 % ||T1||/||T2|| : 0.4302 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 | | 0.277326 | | 7 7 | 1 1 | 34 | | -0.277326 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.563623 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.292127 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.563623 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.292127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.079029 Printed all double excitations greater than 0.183724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8939 % Double Excitation Contribution : 7.1061 % ||T1||/||T2|| : 3.6156 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 | | -0.670522 | | 7 7 | 1 1 | 34 | | 0.670522 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.150382 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.150382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192763 Printed all double excitations greater than 0.053315 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= 1.383553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.378654 37.515072 2 1.385426 37.699355 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= 1.385426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.378623 37.514248 2 1.385390 37.698371 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.317901866898410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.5142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.8140 % Double Excitation Contribution : 54.1860 % ||T1||/||T2|| : 0.9195 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 | | 0.630583 | | 6 6 | 1 1 | 32 | | -0.150757 | | 7 7 | 1 1 | 34 | | -0.150757 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.442882 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.225648 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.442882 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.225648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.135372 Printed all double excitations greater than 0.147222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3777 % Double Excitation Contribution : 83.6223 % ||T1||/||T2|| : 0.4426 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 | | 0.284005 | | 7 7 | 1 1 | 34 | | -0.284005 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.560580 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.291442 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.560580 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.291442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.080939 Printed all double excitations greater than 0.182891 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.378623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.378733 37.517220 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.378733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.378731 37.517188 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.324560218963825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.8643 % Double Excitation Contribution : 54.1357 % ||T1||/||T2|| : 0.9204 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 | | 0.630924 | | 6 6 | 1 1 | 32 | | -0.150852 | | 7 7 | 1 1 | 34 | | -0.150852 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.442638 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.225573 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.442638 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.225573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.135446 Printed all double excitations greater than 0.147154 -------------------------- 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= 1.428744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3110540213 35.6755946935 2 1.3996716757 38.0870037346 3 1.4306472312 38.9298914782 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.392237520481217 @@ 1 2 -197.303619866101116 @@ 1 3 -197.272644310534218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5648 % Double Excitation Contribution (+/-): 0.1559 % / 0.2793 % ||T1||/||T2|| : 15.1250 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 | | 0.222687 | | 3 3 | 1 1 | 18 | | 0.222687 | | 5 5 | 1 2 | 26 | | 0.443564 | | 6 6 | 1 1 | 32 | | 0.578761 | | 7 7 | 1 1 | 34 | | 0.578761 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002763 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.003083 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.004128 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006639 | | 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002777 | | 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002690 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004676 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002652 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004098 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003643 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004676 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002652 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004098 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003643 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.003840 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004848 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004484 | | 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | -0.002642 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.003071 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004765 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003517 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007095 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003398 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004848 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004484 | | 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | -0.002642 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007095 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003398 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.003071 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004765 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003517 | | 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002920 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004245 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.007120 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003475 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004348 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004245 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.007120 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003475 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004348 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012617 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003465 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011966 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.002843 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006106 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003502 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003399 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004087 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002914 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002764 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002914 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002764 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003540 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003540 | | 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002756 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003767 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003767 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003465 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.011966 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.002843 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006106 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003502 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003399 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002914 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002764 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004087 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002914 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002764 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003540 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003540 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003767 | | 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002756 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003767 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004155 | | 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002820 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004155 | | 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002820 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.007282 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004176 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007659 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.012196 | | 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002647 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004415 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002719 | | 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003003 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009698 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006432 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.010235 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004415 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002719 | | 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003003 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009698 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006432 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.010235 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003081 | | 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006963 | | 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003290 | | 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004401 | | 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006600 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007588 | | 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006600 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007588 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006828 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004429 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009460 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004852 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007407 | | 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003893 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004429 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007407 | | 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003893 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009460 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004852 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.003562 | | 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002788 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002978 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002978 | | 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003753 | | 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.004012 | | 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.004012 | | 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002788 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002978 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002978 | | 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.004012 | | 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003753 | | 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.004012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199564 Printed all double excitations greater than 0.002639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4588 % Double Excitation Contribution (+/-): 0.1326 % / 0.4087 % ||T1||/||T2|| : 13.5561 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 | | 0.678418 | | 7 7 | 1 1 | 34 | | -0.678418 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8847 % Double Excitation Contribution (+/-): 0.2089 % / 0.9064 % ||T1||/||T2|| : 9.4162 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 | | 0.847663 | | 5 5 | 2 2 | 27 | | -0.206354 | | 6 6 | 1 1 | 32 | | -0.312387 | | 7 7 | 1 1 | 34 | | -0.312387 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.026443 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.022238 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.022238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021121 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= 1.430647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.311055 35.675623 2 1.399673 38.087029 3 1.430649 38.929940 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.272642509273879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5648 % Double Excitation Contribution (+/-): 0.1559 % / 0.2793 % ||T1||/||T2|| : 15.1251 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 | | 0.222688 | | 3 3 | 1 1 | 18 | | 0.222688 | | 5 5 | 1 2 | 26 | | 0.443560 | | 6 6 | 1 1 | 32 | | 0.578763 | | 7 7 | 1 1 | 34 | | 0.578763 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002763 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.003083 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.004128 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006639 | | 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002777 | | 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002690 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004676 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002652 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004098 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003643 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004676 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002652 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004098 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003643 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.003840 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004848 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004484 | | 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | -0.002642 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.003071 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004765 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003517 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007095 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003398 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004848 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004484 | | 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | -0.002642 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007095 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003398 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.003071 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004765 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003517 | | 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002920 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004245 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.007120 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003475 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004348 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004245 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.007120 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003475 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004348 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012617 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003465 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011966 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.002843 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006106 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003502 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003399 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004087 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002914 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002764 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002914 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002764 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003540 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003540 | | 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002756 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003767 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003767 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003465 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.011966 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.002843 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006106 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003502 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003399 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002914 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002764 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004087 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002914 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002764 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003540 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003540 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003767 | | 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002756 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003767 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004155 | | 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002820 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004155 | | 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002820 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.007282 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004176 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007659 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.012196 | | 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002647 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004415 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002719 | | 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003003 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009698 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006432 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.010235 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004415 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002719 | | 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003003 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009698 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006432 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.010235 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003081 | | 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006963 | | 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003290 | | 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004401 | | 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006600 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007588 | | 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006600 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007588 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006828 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004429 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009460 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004852 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007407 | | 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003893 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004429 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007407 | | 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003893 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009460 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004852 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.003562 | | 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002788 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002978 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002978 | | 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003753 | | 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.004011 | | 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.004011 | | 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002788 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002978 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002978 | | 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.004011 | | 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003753 | | 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.004011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199564 Printed all double excitations greater than 0.002639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4588 % Double Excitation Contribution (+/-): 0.1326 % / 0.4087 % ||T1||/||T2|| : 13.5561 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 | | 0.678418 | | 7 7 | 1 1 | 34 | | -0.678418 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8847 % Double Excitation Contribution (+/-): 0.2089 % / 0.9064 % ||T1||/||T2|| : 9.4162 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 | | 0.847664 | | 5 5 | 2 2 | 27 | | -0.206354 | | 6 6 | 1 1 | 32 | | -0.312385 | | 7 7 | 1 1 | 34 | | -0.312385 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.026443 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.022238 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.022238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021121 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= 1.399673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.311038 35.675162 2 1.399667 38.086880 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.303624429953402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5648 % Double Excitation Contribution (+/-): 0.1559 % / 0.2793 % ||T1||/||T2|| : 15.1251 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 | | 0.222688 | | 3 3 | 1 1 | 18 | | 0.222688 | | 5 5 | 1 2 | 26 | | 0.443560 | | 6 6 | 1 1 | 32 | | 0.578763 | | 7 7 | 1 1 | 34 | | 0.578763 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002763 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.003083 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.004128 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006639 | | 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002777 | | 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002690 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004676 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002652 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004098 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003643 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004676 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002652 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004098 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003643 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.003840 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004848 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004484 | | 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | -0.002642 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.003071 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004765 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003517 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007095 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003398 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004848 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004484 | | 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | -0.002642 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007095 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003398 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.003071 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004765 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003517 | | 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002920 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004245 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.007120 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003475 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004348 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004245 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.007120 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003475 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004348 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012617 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003465 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011966 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.002843 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006106 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003502 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003399 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004087 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002914 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002764 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002914 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002764 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003540 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003540 | | 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002756 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003767 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003767 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003465 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.011966 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.002843 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006106 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003502 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003399 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002914 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002764 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004087 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002914 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002764 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003540 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003540 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003767 | | 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002756 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003767 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004155 | | 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002820 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004155 | | 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002820 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.007282 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004176 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007659 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.012196 | | 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002647 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004415 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002719 | | 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003003 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009698 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006432 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.010235 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004415 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002719 | | 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003003 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009698 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006432 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.010235 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003081 | | 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006963 | | 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003290 | | 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004401 | | 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006600 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007588 | | 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006600 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007588 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006828 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004429 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009460 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004852 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007407 | | 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003893 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004429 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007407 | | 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003893 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009460 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004852 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.003562 | | 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002788 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002978 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002978 | | 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003753 | | 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.004011 | | 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.004011 | | 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002788 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002978 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002978 | | 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.004011 | | 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003753 | | 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.004011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199564 Printed all double excitations greater than 0.002639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4590 % Double Excitation Contribution (+/-): 0.1325 % / 0.4085 % ||T1||/||T2|| : 13.5591 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 | | 0.678423 | | 7 7 | 1 1 | 34 | | -0.678423 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.014710 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.311038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.311021 35.674708 Converged root to diff. 0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.392270111332948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5655 % Double Excitation Contribution (+/-): 0.1556 % / 0.2789 % ||T1||/||T2|| : 15.1375 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 | | 0.222645 | | 3 3 | 1 1 | 18 | | 0.222645 | | 5 5 | 1 2 | 26 | | 0.443594 | | 6 6 | 1 1 | 32 | | 0.578771 | | 7 7 | 1 1 | 34 | | 0.578771 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002762 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.003080 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.004123 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006632 | | 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002776 | | 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002689 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004675 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002651 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004096 | | 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003639 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004675 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002651 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004096 | | 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003639 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.003847 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004848 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004477 | | 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | -0.002640 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.003069 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004758 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003516 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007091 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003392 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004848 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004477 | | 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | -0.002640 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007091 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003392 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.003069 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004758 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003516 | | 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002918 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004242 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.007112 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003473 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004346 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004242 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.007112 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003473 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004346 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012607 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003464 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011945 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.002836 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006098 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003499 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003398 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004083 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002914 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002762 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002914 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002762 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003539 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003539 | | 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002755 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003765 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003765 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003464 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.011945 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.002836 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006098 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003499 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003398 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002914 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002762 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004083 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002914 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002762 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003539 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003539 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003765 | | 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002755 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003765 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004153 | | 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002819 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004153 | | 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002819 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.007276 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004172 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007655 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.012185 | | 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002646 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004411 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002716 | | 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003002 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009689 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006424 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.010229 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004411 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002716 | | 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003002 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009689 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006424 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.010229 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003078 | | 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006958 | | 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003289 | | 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004398 | | 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006590 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007583 | | 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006590 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007583 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006822 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004426 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009446 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004849 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007394 | | 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003891 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004426 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007394 | | 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003891 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009446 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004849 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.003544 | | 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002786 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002977 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002977 | | 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003749 | | 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.004009 | | 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.004009 | | 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002786 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002977 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002977 | | 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.004009 | | 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003749 | | 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.004009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199565 Printed all double excitations greater than 0.002637 ******************************************************************************* -------------------------- 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= 1.730353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6973925020 18.9770153172 2 1.2693558584 34.5409299628 3 1.7297545395 47.0690153623 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.005899039769048 @@ 2 2 -197.433935683347528 @@ 2 3 -196.973537002310451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9770 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 | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.966819 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.034475 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.040122 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038337 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7557 % Double Excitation Contribution : 4.2443 % ||T1||/||T2|| : 4.7498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.953129 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.041592 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.058364 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.047264 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.081133 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.061002 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.044739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4792 % Double Excitation Contribution : 2.5208 % ||T1||/||T2|| : 6.2186 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 | | 0.977876 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.044459 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.052027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031754 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= 1.729755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697392 18.977004 2 1.269356 34.540922 3 1.729754 47.069014 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.973537062916478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9770 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 | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.966819 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.034475 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.040122 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038337 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7557 % Double Excitation Contribution : 4.2443 % ||T1||/||T2|| : 4.7498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.953129 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.041592 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.058364 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.047264 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.081133 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.061002 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.044739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4792 % Double Excitation Contribution : 2.5208 % ||T1||/||T2|| : 6.2186 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 | | 0.977876 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.044459 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.052027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031754 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= 1.269356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697182 18.971288 2 1.269300 34.539413 Converged root to diff. 0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.433991429343166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5878 % Double Excitation Contribution : 2.4122 % ||T1||/||T2|| : 6.3605 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 | | 0.967045 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.034318 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.039797 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038227 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8167 % Double Excitation Contribution : 4.1833 % ||T1||/||T2|| : 4.7859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.953714 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.041281 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.057528 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.046861 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.080252 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.060248 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.044291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040906 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696999 18.966296 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696999 18.966294 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.006293034259755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6057 % Double Excitation Contribution : 2.3943 % ||T1||/||T2|| : 6.3849 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 | | 0.967268 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.034158 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.039453 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038117 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.040934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030947 ******************************************************************************* -------------------------- 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= 1.698958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6284931275 17.1021679660 2 1.2343499781 33.5883715043 3 1.6984512716 46.2172101136 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.074798414264421 @@ 2 2 -197.468941563649253 @@ 2 3 -197.004840270166881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2527 % Double Excitation Contribution (+/-): 0.1779 % / 0.5694 % ||T1||/||T2|| : 11.5244 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 | | 0.966072 | | 5 6 | 2 1 | 18 | | -0.234190 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.017541 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024851 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7588 % Double Excitation Contribution (+/-): 0.2657 % / 0.9756 % ||T1||/||T2|| : 8.9200 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 | | 0.225459 | | 5 6 | 2 1 | 18 | | 0.955403 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.022845 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.027270 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.024305 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024346 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023761 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.032449 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.022416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2805 % Double Excitation Contribution (+/-): 0.1561 % / 0.5634 % ||T1||/||T2|| : 11.7467 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 | | 0.962304 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016965 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= 1.698451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628493 17.102154 2 1.234349 33.588353 3 1.698451 46.217205 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.004840442983891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2527 % Double Excitation Contribution (+/-): 0.1779 % / 0.5694 % ||T1||/||T2|| : 11.5244 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 | | 0.966073 | | 5 6 | 2 1 | 18 | | -0.234189 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.017541 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024851 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7588 % Double Excitation Contribution (+/-): 0.2657 % / 0.9756 % ||T1||/||T2|| : 8.9200 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 | | 0.225457 | | 5 6 | 2 1 | 18 | | 0.955403 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.022845 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.027270 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.024305 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024346 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023761 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.032449 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.022416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2805 % Double Excitation Contribution (+/-): 0.1561 % / 0.5634 % ||T1||/||T2|| : 11.7467 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 | | 0.962304 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016965 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= 1.234349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628299 17.096887 2 1.234251 33.585690 Converged root to diff. 0.000098 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.469040112739236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2580 % Double Excitation Contribution (+/-): 0.1768 % / 0.5652 % ||T1||/||T2|| : 11.5661 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 | | 0.966272 | | 5 6 | 2 1 | 18 | | -0.233493 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.017436 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024733 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7759 % Double Excitation Contribution (+/-): 0.2623 % / 0.9618 % ||T1||/||T2|| : 8.9829 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 | | 0.224228 | | 5 6 | 2 1 | 18 | | 0.955852 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.022696 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.026850 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.024054 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024041 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023434 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.032062 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.022194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628126 17.092187 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628126 17.092184 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.075165313225455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2638 % Double Excitation Contribution (+/-): 0.1756 % / 0.5606 % ||T1||/||T2|| : 11.6121 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 | | 0.966477 | | 5 6 | 2 1 | 18 | | -0.232783 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.017301 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024596 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017160 ******************************************************************************* -------------------------- 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= 1.730353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6973925020 18.9770153172 2 1.2693558584 34.5409299628 3 1.7297545395 47.0690153623 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.005899039769048 @@ 3 2 -197.433935683347528 @@ 3 3 -196.973537002310479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9770 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 | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.966819 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.040122 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.034475 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038337 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7557 % Double Excitation Contribution : 4.2443 % ||T1||/||T2|| : 4.7498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.953129 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.061002 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.047264 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.081133 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.041592 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.058364 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.044739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4792 % Double Excitation Contribution : 2.5208 % ||T1||/||T2|| : 6.2186 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 | | 0.977876 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.044459 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.052027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031754 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= 1.729755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697392 18.977004 2 1.269356 34.540922 3 1.729754 47.069014 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.973537062916535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9770 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 | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.966819 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.040122 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.034475 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038337 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7557 % Double Excitation Contribution : 4.2443 % ||T1||/||T2|| : 4.7498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.953129 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.061002 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.047264 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.081133 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.041592 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.058364 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.044739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195710 Printed all double excitations greater than 0.041203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.0690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4792 % Double Excitation Contribution : 2.5208 % ||T1||/||T2|| : 6.2186 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 | | 0.977876 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.044459 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.052027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.031754 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= 1.269356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697182 18.971288 2 1.269300 34.539413 Converged root to diff. 0.000055 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.433991429343166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5878 % Double Excitation Contribution : 2.4122 % ||T1||/||T2|| : 6.3605 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 | | 0.967045 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.039797 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.034318 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038227 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197573 Printed all double excitations greater than 0.031062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8167 % Double Excitation Contribution : 4.1833 % ||T1||/||T2|| : 4.7859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.953714 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.060248 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.046861 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.080252 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.041281 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.057528 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.044291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040906 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696999 18.966296 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696999 18.966294 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.006293034259755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6057 % Double Excitation Contribution : 2.3943 % ||T1||/||T2|| : 6.3849 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 | | 0.967268 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.039453 | | 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.034158 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038117 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.040934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030947 ******************************************************************************* -------------------------- 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= 1.698958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6284931275 17.1021679660 2 1.2343499781 33.5883715043 3 1.6984512716 46.2172101136 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.074798414264421 @@ 3 2 -197.468941563649253 @@ 3 3 -197.004840270166909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2527 % Double Excitation Contribution (+/-): 0.1779 % / 0.5694 % ||T1||/||T2|| : 11.5244 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 | | 0.966072 | | 5 7 | 2 1 | 19 | | -0.234190 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.017541 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021130 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7588 % Double Excitation Contribution (+/-): 0.2657 % / 0.9756 % ||T1||/||T2|| : 8.9200 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 | | 0.225459 | | 5 7 | 2 1 | 19 | | 0.955403 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.032449 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.024305 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024346 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.022845 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.027270 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023761 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.022416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2805 % Double Excitation Contribution (+/-): 0.1561 % / 0.5634 % ||T1||/||T2|| : 11.7467 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 | | 0.962304 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016965 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= 1.698451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628493 17.102154 2 1.234349 33.588353 3 1.698451 46.217205 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.004840442983920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2527 % Double Excitation Contribution (+/-): 0.1779 % / 0.5694 % ||T1||/||T2|| : 11.5244 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 | | 0.966073 | | 5 7 | 2 1 | 19 | | -0.234189 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.017541 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021130 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7588 % Double Excitation Contribution (+/-): 0.2657 % / 0.9756 % ||T1||/||T2|| : 8.9200 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 | | 0.225457 | | 5 7 | 2 1 | 19 | | 0.955403 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.032449 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.024305 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024346 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.022845 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.027270 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023761 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.022416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2805 % Double Excitation Contribution (+/-): 0.1561 % / 0.5634 % ||T1||/||T2|| : 11.7467 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 | | 0.962304 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016965 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= 1.234349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628299 17.096887 2 1.234251 33.585690 Converged root to diff. 0.000098 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.469040112739236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2580 % Double Excitation Contribution (+/-): 0.1768 % / 0.5652 % ||T1||/||T2|| : 11.5661 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 | | 0.966272 | | 5 7 | 2 1 | 19 | | -0.233493 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.017436 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021053 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7759 % Double Excitation Contribution (+/-): 0.2623 % / 0.9618 % ||T1||/||T2|| : 8.9829 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 | | 0.224228 | | 5 7 | 2 1 | 19 | | 0.955852 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.032062 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.024054 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024041 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.022696 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.026850 | | 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023434 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.022194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022128 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628126 17.092187 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628126 17.092184 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.075165313225455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2638 % Double Excitation Contribution (+/-): 0.1756 % / 0.5606 % ||T1||/||T2|| : 11.6121 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 | | 0.966477 | | 5 7 | 2 1 | 19 | | -0.232783 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.017301 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020969 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199262 Printed all double excitations greater than 0.017160 ******************************************************************************* -------------------------- 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= 1.535561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3817498683 37.5993265481 2 1.4436663188 39.2841588706 3 1.4622617565 39.7901664719 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.321541673486792 @@ 4 2 -197.259625223020691 @@ 4 3 -197.241029785266903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.5993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9986 % Double Excitation Contribution : 91.0014 % ||T1||/||T2|| : 0.3145 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 | | -0.210555 | | 7 6 | 1 1 | 10 | | -0.210555 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.879645 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.227296 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.227296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.059995 Printed all double excitations greater than 0.190789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0420 % Double Excitation Contribution : 1.9580 % ||T1||/||T2|| : 7.0762 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 | | 0.685617 | | 7 6 | 1 1 | 10 | | -0.685617 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011565 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005768 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005871 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010051 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010051 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005844 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005844 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006549 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006549 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011565 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010051 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010051 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013614 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011859 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011859 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005768 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005871 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005844 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005844 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006549 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006549 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011859 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013614 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011859 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007883 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.006054 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007883 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007612 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.006054 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007883 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007883 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007612 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007612 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007612 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006419 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006419 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006593 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006593 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007859 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.010175 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012222 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013962 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006419 | | 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005774 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006620 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018848 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007859 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010175 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012222 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.014128 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023852 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006419 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023852 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.014128 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007859 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018848 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023852 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023852 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013962 | | 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005774 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006620 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007859 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.007365 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007299 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007538 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007538 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007030 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006428 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006428 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.007365 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007299 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007538 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006428 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007030 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007538 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006428 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007688 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007688 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007688 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007688 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009448 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012708 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.016392 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.024049 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015430 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013757 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.019069 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012708 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009597 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006406 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013757 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009448 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.023521 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011455 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.015430 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013757 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.023521 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.016392 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009597 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006406 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013757 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.011455 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.019069 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.024049 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007233 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.006903 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009988 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.007233 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.010732 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.006654 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.022189 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.017500 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010732 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008572 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.022189 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.017500 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.009988 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006903 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008572 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.010732 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.006654 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.010732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.005597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9427 % Double Excitation Contribution : 11.0573 % ||T1||/||T2|| : 2.8362 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 | | 0.656117 | | 7 6 | 1 1 | 10 | | 0.656117 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.287357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.188619 Printed all double excitations greater than 0.066505 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= 1.462262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383559 37.648546 2 1.443652 39.283756 3 1.462452 39.795331 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= 1.462452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.383554 37.648421 2 1.443652 39.283758 3 1.462451 39.795319 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.240840451194970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4510 % Double Excitation Contribution : 90.5490 % ||T1||/||T2|| : 0.3231 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 | | -0.215760 | | 7 6 | 1 1 | 10 | | -0.215760 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.877006 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.227273 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.227273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.061485 Printed all double excitations greater than 0.190314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0441 % Double Excitation Contribution : 1.9559 % ||T1||/||T2|| : 7.0801 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 | | 0.685634 | | 7 6 | 1 1 | 10 | | -0.685634 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011562 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005765 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005869 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010050 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010050 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005843 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005843 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006548 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006548 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011562 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010050 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010050 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013606 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011857 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011857 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005765 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005869 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005843 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005843 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006548 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006548 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011857 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013606 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011857 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007881 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.006050 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007881 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007611 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.006050 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007881 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007881 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007611 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007611 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007611 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006418 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006418 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006597 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006597 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007857 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.010173 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012215 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013959 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006418 | | 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005768 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006620 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018836 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007857 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010173 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012215 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.014117 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023842 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006418 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023842 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.014117 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007857 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018836 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023842 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023842 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013959 | | 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005768 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006620 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007857 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.007361 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007297 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007537 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007537 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007027 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006427 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006427 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.007361 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007297 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007537 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006427 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007027 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007537 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006427 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007686 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007686 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007686 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007686 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009444 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012701 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.016377 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.024036 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015420 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013749 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.019053 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012701 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009594 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006405 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013749 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009444 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.023504 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011450 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.015420 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013749 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.023504 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.016377 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009594 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006405 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013749 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.011450 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.019053 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.024036 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007231 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.006890 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009976 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.007231 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.010710 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.006650 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.022163 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.017483 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010710 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008568 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.022163 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.017483 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.009976 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006890 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008568 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.010710 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.006650 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.010710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198034 Printed all double excitations greater than 0.005594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5348 % Double Excitation Contribution : 11.4652 % ||T1||/||T2|| : 2.7789 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 | | 0.654602 | | 7 6 | 1 1 | 10 | | 0.654602 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.293633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.188186 Printed all double excitations greater than 0.067721 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= 1.443652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.384007 37.660741 2 1.443647 39.283628 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.259644741592382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5695 % Double Excitation Contribution : 90.4305 % ||T1||/||T2|| : 0.3253 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 | | -0.217109 | | 7 6 | 1 1 | 10 | | -0.217109 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.876312 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.227276 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.227276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.061869 Printed all double excitations greater than 0.190190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0448 % Double Excitation Contribution : 1.9552 % ||T1||/||T2|| : 7.0813 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 | | 0.685640 | | 7 6 | 1 1 | 10 | | -0.685640 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011563 | | 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005765 | | 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005870 | | 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010050 | | 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010050 | | 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005842 | | 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005842 | | 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006548 | | 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006548 | | 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011563 | | 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010050 | | 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010050 | | 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013600 | | 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011857 | | 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011857 | | 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005765 | | 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005870 | | 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005842 | | 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005842 | | 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006548 | | 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006548 | | 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011857 | | 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013600 | | 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011857 | | 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007880 | | 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.006047 | | 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007880 | | 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007611 | | 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.006047 | | 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007880 | | 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007880 | | 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007611 | | 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007611 | | 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007611 | | 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006418 | | 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006418 | | 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006598 | | 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006598 | | 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007857 | | 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.010174 | | 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012213 | | 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013957 | | 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006418 | | 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005766 | | 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006620 | | 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018832 | | 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007857 | | 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010174 | | 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012213 | | 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.014114 | | 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023835 | | 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006418 | | 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023835 | | 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.014114 | | 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007857 | | 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018832 | | 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023835 | | 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023835 | | 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013957 | | 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005766 | | 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006620 | | 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007857 | | 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.007360 | | 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007297 | | 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007537 | | 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007537 | | 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007026 | | 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006427 | | 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006427 | | 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.007360 | | 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007297 | | 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007537 | | 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006427 | | 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007026 | | 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007537 | | 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006427 | | 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007685 | | 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007685 | | 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007685 | | 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007685 | | 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009446 | | 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012702 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.016371 | | 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.024035 | | 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015421 | | 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013749 | | 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.019048 | | 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012702 | | 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009595 | | 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006406 | | 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013749 | | 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009446 | | 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.023498 | | 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011452 | | 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.015421 | | 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013749 | | 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.023498 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.016371 | | 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009595 | | 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006406 | | 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013749 | | 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.011452 | | 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.019048 | | 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.024035 | | 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007233 | | 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.006886 | | 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009974 | | 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.007233 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.010697 | | 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.006653 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.022144 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.017479 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010697 | | 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008570 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.022144 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.017479 | | 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.009974 | | 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006886 | | 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008570 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.010697 | | 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.006653 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.010697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.005593 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.384007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.385416 37.699075 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.385416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.385383 37.698185 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.317908683233497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9514 % Double Excitation Contribution : 90.0486 % ||T1||/||T2|| : 0.3324 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 | | -0.221382 | | 7 6 | 1 1 | 10 | | -0.221382 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.874100 | | 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.227226 | | 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.227226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.063092 Printed all double excitations greater than 0.189788 ******************************************************************************* -------------------------- 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= 1.500387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3396228005 36.4529907208 2 1.3996841666 38.0873436288 3 1.4483564280 39.4117832341 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.363668741275887 @@ 4 2 -197.303607375216558 @@ 4 3 -197.254935113817908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5449 % Double Excitation Contribution (+/-): 0.2946 % / 83.1605 % ||T1||/||T2|| : 0.4453 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 | | -0.284739 | | 7 6 | 1 1 | 10 | | 0.284739 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.847771 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.214040 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.214040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.081351 Printed all double excitations greater than 0.182708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4582 % Double Excitation Contribution (+/-): 0.1327 % / 0.4091 % ||T1||/||T2|| : 13.5489 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 | | 0.678398 | | 7 6 | 1 1 | 10 | | 0.678398 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005558 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004040 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004419 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.006863 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003011 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006642 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005010 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004844 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004443 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002951 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003309 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005558 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004844 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004443 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005010 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007587 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003182 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.004000 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005819 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004040 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004419 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006863 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003011 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006642 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002951 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003309 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005819 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007587 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003182 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.004000 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003857 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003857 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003757 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004122 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003757 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004057 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003866 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004494 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003866 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004494 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004057 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003391 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005183 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006232 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006925 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003164 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003154 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003430 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009471 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005214 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003871 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003391 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005183 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006232 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008016 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006253 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011687 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003164 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007374 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008016 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006253 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009471 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005214 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007374 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011687 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006925 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003154 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003430 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003871 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004390 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003531 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003694 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003198 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004390 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003531 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003694 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003198 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003758 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003295 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003758 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004277 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006145 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.008525 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.007359 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009750 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011317 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003712 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007219 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004068 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007981 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006145 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004372 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003077 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006743 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004277 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011787 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005561 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003712 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007219 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006743 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011787 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.008525 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.007359 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004372 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003077 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004068 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005561 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007981 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009750 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011317 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003061 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003925 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003061 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004386 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009504 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006797 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005574 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003711 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009504 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006797 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003925 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004386 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003711 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0867 % Double Excitation Contribution (+/-): 0.1718 % / 1.7415 % ||T1||/||T2|| : 7.1600 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 | | 0.684623 | | 7 6 | 1 1 | 10 | | -0.684623 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.107493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198077 Printed all double excitations greater than 0.027664 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= 1.448356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.341066 36.492251 2 1.399676 38.087125 3 1.448431 39.413806 Converged root to diff. -0.000074 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.254860773366119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9870 % Double Excitation Contribution (+/-): 0.2939 % / 82.7191 % ||T1||/||T2|| : 0.4524 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 | | -0.288495 | | 7 6 | 1 1 | 10 | | 0.288495 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.845256 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.213829 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.213829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.082431 Printed all double excitations greater than 0.182223 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4586 % Double Excitation Contribution (+/-): 0.1326 % / 0.4088 % ||T1||/||T2|| : 13.5544 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 | | 0.678408 | | 7 6 | 1 1 | 10 | | 0.678408 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005557 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004036 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004418 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.006855 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003011 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006637 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005009 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004841 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004442 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002950 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003309 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005557 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004841 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004442 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005009 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007585 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003182 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.004000 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005818 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004036 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004418 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006855 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003011 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006637 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002950 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003309 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005818 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007585 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003182 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.004000 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003856 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003856 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003756 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004122 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003756 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004057 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003864 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004488 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003864 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004488 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004057 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003391 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005182 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006230 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006924 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003163 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003152 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003430 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009466 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005214 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003871 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003391 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005182 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006230 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008009 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006249 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011684 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003163 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007371 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008009 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006249 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009466 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005214 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007371 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011684 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006924 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003152 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003430 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003871 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004389 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003530 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003694 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003197 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004389 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003530 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003694 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003197 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003757 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003294 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003757 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004277 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006143 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.008521 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.007356 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009745 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011313 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003709 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007215 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004065 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007976 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006143 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004371 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003077 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006741 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004277 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011781 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005561 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003709 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007215 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006741 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011781 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.008521 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.007356 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004371 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003077 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004065 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005561 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007976 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009745 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011313 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003060 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003921 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003060 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004382 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009494 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006791 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005565 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003709 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009494 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006791 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003921 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004382 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003709 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0532 % Double Excitation Contribution (+/-): 0.1717 % / 1.7751 % ||T1||/||T2|| : 7.0970 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 | | 0.684505 | | 7 6 | 1 1 | 10 | | -0.684505 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.108908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027905 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= 1.399676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.342383 36.528090 2 1.399669 38.086944 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.303622068535049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4078 % Double Excitation Contribution (+/-): 0.2930 % / 82.2991 % ||T1||/||T2|| : 0.4591 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 | | -0.292035 | | 7 6 | 1 1 | 10 | | 0.292035 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.842861 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.213627 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.213627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.083445 Printed all double excitations greater than 0.181760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4591 % Double Excitation Contribution (+/-): 0.1325 % / 0.4084 % ||T1||/||T2|| : 13.5599 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 | | 0.678418 | | 7 6 | 1 1 | 10 | | 0.678418 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005556 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004034 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004416 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.006845 | | 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003011 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006633 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005009 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004839 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004442 | | 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002949 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003309 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005556 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004839 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004442 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005009 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007581 | | 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003181 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.004000 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005818 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004034 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004416 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006845 | | 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003011 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006633 | | 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002949 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003309 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005818 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007581 | | 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003181 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.004000 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003856 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003856 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003756 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004121 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003756 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004056 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003862 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004483 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003862 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004483 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004056 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003391 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005182 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006228 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006922 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003163 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003150 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003429 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009462 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005214 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003870 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003391 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005182 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006228 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008002 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006245 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011680 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003163 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007368 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008002 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006245 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009462 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005214 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007368 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011680 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006922 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003150 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003429 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003870 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004388 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003530 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003693 | | 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003197 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004388 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003530 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003693 | | 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003197 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003756 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003294 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003756 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004276 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006141 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.008515 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.007351 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009742 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011309 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003708 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007213 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004064 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007972 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006141 | | 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004371 | | 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003077 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006739 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004276 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011775 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005560 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003708 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007213 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006739 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011775 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.008515 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.007351 | | 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004371 | | 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003077 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004064 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005560 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007972 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009742 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011309 | | 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003060 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003918 | | 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003060 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004378 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009483 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006786 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005555 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003708 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009483 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006786 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003918 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004378 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003708 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002942 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.342383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.343894 36.569211 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.343894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.343861 36.568308 Converged root to diff. 0.000033 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.359430908688296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9035 % Double Excitation Contribution (+/-): 0.2921 % / 81.8044 % ||T1||/||T2|| : 0.4670 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 | | -0.296142 | | 7 6 | 1 1 | 10 | | 0.296142 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.840046 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.213363 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.213363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.084625 Printed all double excitations greater than 0.181214 ******************************************************************************* -------------------------- 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= 1.380167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1797029501 32.1013502286 2 1.2670598535 34.4784524903 3 1.3806739434 37.5700491437 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.523588591683250 @@ 5 2 -197.436231688288075 @@ 5 3 -197.322617598331362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1145 % Double Excitation Contribution : 2.8855 % ||T1||/||T2|| : 5.8014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.940947 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.047312 | | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.041148 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.074802 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7909 % Double Excitation Contribution : 2.2091 % ||T1||/||T2|| : 6.6533 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 | | -0.696441 | | 3 7 | 1 1 | 35 | | 0.696441 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045863 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197779 Printed all double excitations greater than 0.029726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9998 % Double Excitation Contribution : 3.0002 % ||T1||/||T2|| : 5.6861 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 | | 0.644738 | | 3 7 | 1 1 | 35 | | 0.644738 | | 5 1 | 1 3 | 13 | | -0.253076 | | 5 1 | 2 3 | 14 | | -0.220668 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045132 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034642 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= 1.380674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.179703 32.101357 2 1.267060 34.478457 3 1.380674 37.570057 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.322617322723488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1145 % Double Excitation Contribution : 2.8855 % ||T1||/||T2|| : 5.8014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.940948 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.047312 | | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.041148 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.074802 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197093 Printed all double excitations greater than 0.033973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7909 % Double Excitation Contribution : 2.2091 % ||T1||/||T2|| : 6.6533 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 | | -0.696441 | | 3 7 | 1 1 | 35 | | 0.696441 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045863 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.197779 Printed all double excitations greater than 0.029726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9998 % Double Excitation Contribution : 3.0002 % ||T1||/||T2|| : 5.6861 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 | | 0.644738 | | 3 7 | 1 1 | 35 | | 0.644738 | | 5 1 | 1 3 | 13 | | -0.253077 | | 5 1 | 2 3 | 14 | | -0.220667 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045132 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034642 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= 1.267060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.179667 32.100382 2 1.267043 34.478007 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.436248077598037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1205 % Double Excitation Contribution : 2.8795 % ||T1||/||T2|| : 5.8076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.940979 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.047227 | | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.041091 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.074715 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197099 Printed all double excitations greater than 0.033938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7956 % Double Excitation Contribution : 2.2044 % ||T1||/||T2|| : 6.6606 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 | | -0.696462 | | 3 7 | 1 1 | 35 | | 0.696462 | +-----------------------------------------------------------------------------+ | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045809 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029695 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.179667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.179642 32.099697 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.523649332294156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1250 % Double Excitation Contribution : 2.8750 % ||T1||/||T2|| : 5.8123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.941001 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.047158 | | 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.041047 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.074651 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197104 Printed all double excitations greater than 0.033912 ******************************************************************************* -------------------------- 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= 1.222710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0732541370 29.2047306771 2 1.1664058714 31.7395183117 3 1.2231273870 33.2829892664 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.630037404765176 @@ 5 2 -197.536885670363432 @@ 5 3 -197.480164154737878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2960 % Double Excitation Contribution (+/-): 0.1782 % / 0.5259 % ||T1||/||T2|| : 11.8761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.964261 | | 5 1 | 2 3 | 14 | | -0.231495 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4729 % Double Excitation Contribution (+/-): 0.1553 % / 0.3717 % ||T1||/||T2|| : 13.7377 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 | | 0.686348 | | 3 7 | 1 1 | 35 | | 0.686348 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015043 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3462 % Double Excitation Contribution (+/-): 0.1710 % / 0.4828 % ||T1||/||T2|| : 12.3273 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 | | -0.698287 | | 3 7 | 1 1 | 35 | | 0.698287 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016329 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016171 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= 1.223127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.073254 29.204737 2 1.166406 31.739524 3 1.223128 33.282995 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.480163935674113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2960 % Double Excitation Contribution (+/-): 0.1782 % / 0.5259 % ||T1||/||T2|| : 11.8761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.964261 | | 5 1 | 2 3 | 14 | | -0.231495 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4729 % Double Excitation Contribution (+/-): 0.1553 % / 0.3717 % ||T1||/||T2|| : 13.7377 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 | | 0.686348 | | 3 7 | 1 1 | 35 | | 0.686348 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015043 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3462 % Double Excitation Contribution (+/-): 0.1710 % / 0.4828 % ||T1||/||T2|| : 12.3273 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 | | -0.698287 | | 3 7 | 1 1 | 35 | | 0.698287 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016329 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016171 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= 1.166406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.073246 29.204504 2 1.166395 31.739223 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.536896507530969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2965 % Double Excitation Contribution (+/-): 0.1780 % / 0.5255 % ||T1||/||T2|| : 11.8806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.964273 | | 5 1 | 2 3 | 14 | | -0.231462 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4733 % Double Excitation Contribution (+/-): 0.1552 % / 0.3715 % ||T1||/||T2|| : 13.7433 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 | | 0.686353 | | 3 7 | 1 1 | 35 | | 0.686353 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015036 | | 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014514 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.073246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.073235 29.204203 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.630056791417189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2974 % Double Excitation Contribution (+/-): 0.1777 % / 0.5248 % ||T1||/||T2|| : 11.8884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.964296 | | 5 1 | 2 3 | 14 | | -0.231388 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016764 ******************************************************************************* -------------------------- 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= 1.439382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1717596186 31.8852011844 2 1.2723813650 34.6232581856 3 1.4400977841 39.1870541018 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.531531923139966 @@ 6 2 -197.430910176739303 @@ 6 3 -197.263193757722405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8889 % Double Excitation Contribution : 5.1111 % ||T1||/||T2|| : 4.3088 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 | | -0.208392 | | 5 2 | 1 1 | 7 | | 0.931270 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.066095 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.068056 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.068593 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.090937 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.058850 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.046389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.045215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0031 % Double Excitation Contribution : 2.9969 % ||T1||/||T2|| : 5.6893 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 | | 0.950720 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.064489 | | 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.035418 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.043421 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.046930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196980 Printed all double excitations greater than 0.034623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7549 % Double Excitation Contribution : 3.2451 % ||T1||/||T2|| : 5.4604 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 | | 0.964346 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.059162 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.036624 | | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.038143 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.044259 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.043633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036028 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= 1.440098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.171760 31.885213 2 1.272382 34.623271 3 1.440098 39.187063 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.263193445254984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8889 % Double Excitation Contribution : 5.1111 % ||T1||/||T2|| : 4.3088 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 | | -0.208392 | | 5 2 | 1 1 | 7 | | 0.931270 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.066095 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.068056 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.068593 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.090937 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.058850 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.046389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.045215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0031 % Double Excitation Contribution : 2.9969 % ||T1||/||T2|| : 5.6893 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 | | 0.950720 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.064489 | | 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.035418 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.043421 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.046930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196980 Printed all double excitations greater than 0.034623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7549 % Double Excitation Contribution : 3.2451 % ||T1||/||T2|| : 5.4604 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 | | 0.964346 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.059162 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.036624 | | 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.038143 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.044259 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.043633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036028 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= 1.272382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.171695 31.883445 2 1.272306 34.621206 Converged root to diff. 0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.430985584279625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9127 % Double Excitation Contribution : 5.0873 % ||T1||/||T2|| : 4.3193 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 | | -0.208496 | | 5 2 | 1 1 | 7 | | 0.931405 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.065986 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.067746 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.068449 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.090590 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.058601 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.046259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0178 % Double Excitation Contribution : 2.9822 % ||T1||/||T2|| : 5.7037 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 | | 0.950794 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.064025 | | 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.035383 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.043335 | | 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.046864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034538 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.171695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.171658 31.882431 Converged root to diff. 0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.531633739508123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9261 % Double Excitation Contribution : 5.0739 % ||T1||/||T2|| : 4.3254 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 | | -0.208516 | | 5 2 | 1 1 | 7 | | 0.931491 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.065919 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.067588 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.068366 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.090395 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.058468 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.046184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045050 ******************************************************************************* -------------------------- 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= 1.389987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1147735837 30.3345322934 2 1.2610060408 34.3137198684 3 1.3907306321 37.8437055628 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -197.588517958065779 @@ 6 2 -197.442285500935924 @@ 6 3 -197.312560909669173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8079 % Double Excitation Contribution (+/-): 0.2133 % / 0.9789 % ||T1||/||T2|| : 9.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.955239 | | 5 2 | 2 1 | 8 | | -0.229516 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.031226 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034517 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024917 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.039182 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.029556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1271 % Double Excitation Contribution (+/-): 0.1920 % / 0.6809 % ||T1||/||T2|| : 10.6564 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 | | 0.980194 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028914 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.021116 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.019137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0487 % Double Excitation Contribution (+/-): 0.2401 % / 0.7111 % ||T1||/||T2|| : 10.2041 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 | | 0.965143 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.033641 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019507 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= 1.390731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114774 30.334557 2 1.261007 34.313741 3 1.390731 37.843722 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.312560303707926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8079 % Double Excitation Contribution (+/-): 0.2133 % / 0.9789 % ||T1||/||T2|| : 9.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.955239 | | 5 2 | 2 1 | 8 | | -0.229516 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.031226 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034517 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024917 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.039182 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.029556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1271 % Double Excitation Contribution (+/-): 0.1920 % / 0.6809 % ||T1||/||T2|| : 10.6564 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 | | 0.980194 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028914 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.021116 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.019137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0487 % Double Excitation Contribution (+/-): 0.2401 % / 0.7111 % ||T1||/||T2|| : 10.2041 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 | | 0.965143 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.033641 | | 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019507 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= 1.261007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114717 30.332999 2 1.260945 34.312059 Converged root to diff. 0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.442346521460593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8121 % Double Excitation Contribution (+/-): 0.2126 % / 0.9752 % ||T1||/||T2|| : 9.1206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.955278 | | 5 2 | 2 1 | 8 | | -0.229369 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.031081 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034451 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024890 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.039074 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.029476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1301 % Double Excitation Contribution (+/-): 0.1915 % / 0.6783 % ||T1||/||T2|| : 10.6753 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 | | 0.980204 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028719 | | 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.021088 | | 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.019116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018653 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.114717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114658 30.331392 Converged root to diff. 0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -197.588633343421918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8168 % Double Excitation Contribution (+/-): 0.2121 % / 0.9711 % ||T1||/||T2|| : 9.1387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.955336 | | 5 2 | 2 1 | 8 | | -0.229186 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.030926 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034380 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024861 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.038942 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.029361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021755 ******************************************************************************* -------------------------- 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= 1.439382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1717596186 31.8852011844 2 1.2723813650 34.6232581856 3 1.4400977841 39.1870541018 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.531531923139966 @@ 7 2 -197.430910176739303 @@ 7 3 -197.263193757722405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8889 % Double Excitation Contribution : 5.1111 % ||T1||/||T2|| : 4.3088 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 | | -0.208392 | | 5 3 | 1 1 | 8 | | 0.931270 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.066095 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.068056 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.068593 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.090937 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.058850 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.046389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.045215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0031 % Double Excitation Contribution : 2.9969 % ||T1||/||T2|| : 5.6893 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 | | 0.950720 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.064489 | | 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.035418 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.043421 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.046930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196980 Printed all double excitations greater than 0.034623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7549 % Double Excitation Contribution : 3.2451 % ||T1||/||T2|| : 5.4604 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 | | 0.964346 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.059162 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.036624 | | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.038143 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.044259 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.043633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036028 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= 1.440098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.171760 31.885213 2 1.272382 34.623271 3 1.440098 39.187063 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.263193445254984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8889 % Double Excitation Contribution : 5.1111 % ||T1||/||T2|| : 4.3088 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 | | -0.208392 | | 5 3 | 1 1 | 8 | | 0.931270 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.066095 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.068056 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.068593 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.090937 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.058850 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.046389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194822 Printed all double excitations greater than 0.045215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0031 % Double Excitation Contribution : 2.9969 % ||T1||/||T2|| : 5.6893 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 | | 0.950720 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.064489 | | 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.035418 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.043421 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.046930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196980 Printed all double excitations greater than 0.034623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7549 % Double Excitation Contribution : 3.2451 % ||T1||/||T2|| : 5.4604 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 | | 0.964346 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.059162 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.036624 | | 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.038143 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.044259 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.043633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036028 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= 1.272382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.171695 31.883445 2 1.272306 34.621206 Converged root to diff. 0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.430985584279625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9127 % Double Excitation Contribution : 5.0873 % ||T1||/||T2|| : 4.3193 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 | | -0.208496 | | 5 3 | 1 1 | 8 | | 0.931405 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.065986 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.067746 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.068449 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.090590 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.058601 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.046259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194846 Printed all double excitations greater than 0.045110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0178 % Double Excitation Contribution : 2.9822 % ||T1||/||T2|| : 5.7037 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 | | 0.950794 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.064025 | | 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.035383 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.043335 | | 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.046864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034538 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.171695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.171658 31.882431 Converged root to diff. 0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.531633739508123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.8824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9261 % Double Excitation Contribution : 5.0739 % ||T1||/||T2|| : 4.3254 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 | | -0.208516 | | 5 3 | 1 1 | 8 | | 0.931491 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.065919 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.067588 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.068366 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.090395 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.058468 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.046184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194860 Printed all double excitations greater than 0.045050 ******************************************************************************* -------------------------- 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= 1.389987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1147735837 30.3345322934 2 1.2610060408 34.3137198684 3 1.3907306321 37.8437055628 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -197.588517958065779 @@ 7 2 -197.442285500935924 @@ 7 3 -197.312560909669173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8079 % Double Excitation Contribution (+/-): 0.2133 % / 0.9789 % ||T1||/||T2|| : 9.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.955239 | | 5 3 | 2 1 | 9 | | -0.229516 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.031226 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034517 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024917 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.039182 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.029556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1271 % Double Excitation Contribution (+/-): 0.1920 % / 0.6809 % ||T1||/||T2|| : 10.6564 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 | | 0.980194 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028914 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.019137 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.021116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0487 % Double Excitation Contribution (+/-): 0.2401 % / 0.7111 % ||T1||/||T2|| : 10.2041 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 | | 0.965143 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.033641 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019507 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= 1.390731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114774 30.334557 2 1.261007 34.313741 3 1.390731 37.843722 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.312560303707926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8079 % Double Excitation Contribution (+/-): 0.2133 % / 0.9789 % ||T1||/||T2|| : 9.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.955239 | | 5 3 | 2 1 | 9 | | -0.229516 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.031226 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034517 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024917 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.039182 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.029556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198804 Printed all double excitations greater than 0.021837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1271 % Double Excitation Contribution (+/-): 0.1920 % / 0.6809 % ||T1||/||T2|| : 10.6564 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 | | 0.980194 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028914 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.019137 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.021116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0487 % Double Excitation Contribution (+/-): 0.2401 % / 0.7111 % ||T1||/||T2|| : 10.2041 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 | | 0.965143 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.033641 | | 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019507 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= 1.261007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114717 30.332999 2 1.260945 34.312059 Converged root to diff. 0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.442346521460593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8121 % Double Excitation Contribution (+/-): 0.2126 % / 0.9752 % ||T1||/||T2|| : 9.1206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.955278 | | 5 3 | 2 1 | 9 | | -0.229369 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.031081 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034451 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024890 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.039074 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.029476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1301 % Double Excitation Contribution (+/-): 0.1915 % / 0.6783 % ||T1||/||T2|| : 10.6753 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 | | 0.980204 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028719 | | 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.019116 | | 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.021088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018653 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.114717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.114658 30.331392 Converged root to diff. 0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -197.588633343421918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8168 % Double Excitation Contribution (+/-): 0.2121 % / 0.9711 % ||T1||/||T2|| : 9.1387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.955336 | | 5 3 | 2 1 | 9 | | -0.229186 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.030926 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034380 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024861 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.038942 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.029361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021755 ******************************************************************************* -------------------------- 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= 1.849636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2620586256 34.3423621563 2 1.2671475155 34.4808378945 3 1.7418945805 47.3993626837 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.441232916188994 @@ 8 2 -197.436144026292169 @@ 8 3 -196.961396961257037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8600 % Double Excitation Contribution : 2.1400 % ||T1||/||T2|| : 6.7623 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 | | 0.695982 | | 3 6 | 1 1 | 10 | | -0.695982 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017820 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017820 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.011340 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011340 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010872 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010872 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008017 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008017 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007156 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007156 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.018495 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018495 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.019532 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019532 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026509 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026509 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.018016 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018016 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016945 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013064 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005898 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007203 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013064 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016945 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007203 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005898 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013635 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013635 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006526 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006526 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012748 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010687 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007768 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009294 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.007073 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.022396 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024596 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.008118 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.008089 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.007073 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.013982 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024596 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.022396 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.008118 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.013982 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.008089 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010687 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012748 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009294 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007768 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.008129 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.020253 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.010043 | | 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006556 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.010506 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011680 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009952 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006104 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009952 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011960 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011640 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011960 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007356 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006760 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007756 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007951 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006337 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007951 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006337 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007470 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007935 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008822 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007935 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009141 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010810 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.010702 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009141 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.007001 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006539 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.007001 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006539 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008129 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.020253 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.010506 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.010043 | | 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006556 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011680 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006104 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009952 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009952 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011640 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011960 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011960 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007356 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007951 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006337 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006760 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007756 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007951 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006337 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007470 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008822 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007935 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007935 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.007001 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.010810 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010702 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.007001 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006539 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009141 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009141 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006539 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010615 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006518 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007073 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006957 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005891 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015489 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008118 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010615 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017688 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.021305 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.007073 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015412 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017688 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015489 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015412 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021305 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006518 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006957 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005891 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.005852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7682 % Double Excitation Contribution : 2.2318 % ||T1||/||T2|| : 6.6187 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 | | 0.696336 | | 3 6 | 1 1 | 10 | | 0.696336 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.017653 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017653 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.011689 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011689 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.010719 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010719 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008292 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008292 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007229 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007229 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.018723 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018723 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.020014 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.020014 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026758 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026758 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018634 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018634 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017639 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013455 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007503 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013455 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017639 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007503 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014235 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014235 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006722 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006722 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.012863 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010248 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007957 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010305 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.023391 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029711 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.009048 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.007881 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029711 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.023391 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.007881 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.009048 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.010248 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012863 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010305 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007957 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.008295 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.012902 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.007590 | | 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006473 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.007741 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006968 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011512 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009827 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009782 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008499 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011064 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011821 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007204 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007096 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007647 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007913 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006261 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007761 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007769 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007630 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009091 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.019067 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.010245 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.018460 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.009201 | | 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.006075 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006742 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006432 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008295 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.012902 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007741 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.007590 | | 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.006473 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006968 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011512 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009782 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009827 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011064 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011821 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008499 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007204 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.007096 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007647 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007913 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006261 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007769 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007630 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007761 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006742 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.019067 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.018460 | | 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.006075 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.010245 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.009201 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006432 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009091 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.010794 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.006241 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007030 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007099 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021501 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.008044 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010794 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017591 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.022053 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007030 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.013362 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017591 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021501 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.013362 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.022053 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006241 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007099 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197756 Printed all double excitations greater than 0.005976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9112 % Double Excitation Contribution : 99.0888 % ||T1||/||T2|| : 0.0959 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 | | 0.020052 | | 3 6 | 1 1 | 10 | | -0.020052 | | 6 3 | 1 1 | 6 | | 0.063632 | | 7 2 | 1 1 | 4 | | -0.063632 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.654537 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.654537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.019091 Printed all double excitations greater than 0.199087 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= 1.741895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.262034 34.341690 2 1.267124 34.480197 3 1.743940 47.455029 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= 1.743940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.262035 34.341716 2 1.267125 34.480221 3 1.743902 47.453996 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.959389222309994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8648 % Double Excitation Contribution : 2.1352 % ||T1||/||T2|| : 6.7701 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 | | 0.696006 | | 3 6 | 1 1 | 10 | | -0.696006 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017807 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017807 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.011324 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011324 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010871 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010871 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008016 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008016 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007157 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007157 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.018459 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018459 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.019487 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019487 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026486 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026486 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017993 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017993 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016936 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013056 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005882 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007189 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013056 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016936 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007189 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005882 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013625 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013625 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006515 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006515 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012745 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010684 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007766 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009291 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.007071 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.022368 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024562 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.008115 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.008054 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.007071 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.013943 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024562 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.022368 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.008115 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.013943 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.008054 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010684 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012745 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009291 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007766 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.008123 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.020162 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.010015 | | 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006550 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.010474 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011677 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009950 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006098 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009950 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011958 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011620 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011958 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007353 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006755 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007754 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007949 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006335 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007949 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006335 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007457 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007934 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008809 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007934 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009140 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010773 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.010660 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009140 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.006996 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006538 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006996 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006538 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008123 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.020162 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.010474 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.010015 | | 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006550 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011677 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006098 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009950 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009950 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011620 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011958 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011958 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007353 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007949 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006335 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006755 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007754 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007949 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006335 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007457 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008809 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007934 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007934 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.006996 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.010773 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010660 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.006996 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006538 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009140 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009140 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006538 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010604 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006524 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007071 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006945 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005890 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015467 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008115 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010604 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017661 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.021288 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.007071 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015398 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017661 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015467 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015398 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021288 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006524 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006945 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005890 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.005845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7737 % Double Excitation Contribution : 2.2263 % ||T1||/||T2|| : 6.6271 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 | | 0.696361 | | 3 6 | 1 1 | 10 | | 0.696361 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.017641 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017641 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.011674 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011674 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.010719 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010719 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008292 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008292 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007231 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007231 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.018682 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018682 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.019962 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019962 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026734 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026734 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018611 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018611 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017631 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013448 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007487 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013448 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017631 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007487 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014225 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014225 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006711 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006711 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.012861 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010247 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007956 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010302 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.023357 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029672 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.009005 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.007841 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029672 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.023357 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.007841 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.009005 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.010247 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012861 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010302 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007956 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.008289 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.012827 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.007564 | | 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006465 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.007712 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006968 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011509 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009826 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009780 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008499 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011039 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011819 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007202 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007089 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007644 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007911 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006259 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007760 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007754 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007628 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009089 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.018997 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.010229 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.018394 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.009189 | | 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.006073 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006738 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006431 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008289 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.012827 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007712 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.007564 | | 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.006465 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006968 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011509 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009780 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009826 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011039 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011819 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008499 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007202 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.007089 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007644 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007911 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006259 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007754 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007628 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007760 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006738 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.018997 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.018394 | | 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.006073 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.010229 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.009189 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006431 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009089 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.010783 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.006246 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007028 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007087 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021475 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.008041 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010783 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017565 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.022032 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007028 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.013353 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017565 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021475 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.013353 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.022032 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006246 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007087 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.005968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.4540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9280 % Double Excitation Contribution : 99.0720 % ||T1||/||T2|| : 0.0968 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 | | 0.019933 | | 3 6 | 1 1 | 10 | | -0.019933 | | 6 3 | 1 1 | 6 | | 0.064321 | | 7 2 | 1 1 | 4 | | -0.064321 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.654239 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.654239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.019266 Printed all double excitations greater than 0.199070 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.267125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.261955 34.339541 2 1.267044 34.478012 Converged root to diff. 0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.436247875458918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8841 % Double Excitation Contribution : 2.1159 % ||T1||/||T2|| : 6.8016 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 | | 0.696099 | | 3 6 | 1 1 | 10 | | -0.696099 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017758 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017758 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.011267 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011267 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010860 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010860 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008009 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008009 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007157 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007157 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.018318 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018318 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.019308 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019308 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026398 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026398 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017911 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017911 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016900 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013026 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005821 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007137 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013026 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016900 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007137 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005821 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013587 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013587 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006476 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006476 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012723 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010661 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007752 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009273 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.007063 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.022261 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024434 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.008106 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.007917 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.007063 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.013790 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024434 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.022261 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.008106 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.013790 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.007917 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010661 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012723 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009273 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007752 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.008100 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.019822 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.009901 | | 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006520 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.010361 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011665 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009941 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006076 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009941 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011948 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011536 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011948 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007344 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006736 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007746 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007941 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006328 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007941 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006328 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007408 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007930 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008759 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007930 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009135 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010539 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.010459 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009135 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.006976 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006532 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006976 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006532 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008100 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.019822 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.010361 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.009901 | | 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006520 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011665 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006076 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009941 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009941 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011536 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011948 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011948 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007344 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007941 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006328 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006736 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007746 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007941 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006328 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007408 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008759 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007930 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007930 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.006976 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.010539 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010459 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.006976 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006532 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009135 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009135 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006532 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010569 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006548 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007063 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006903 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005890 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015392 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008106 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010569 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017565 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.021212 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.007063 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015339 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017565 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015392 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015339 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021212 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006548 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006903 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005890 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.005818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7957 % Double Excitation Contribution : 2.2043 % ||T1||/||T2|| : 6.6608 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 | | 0.696463 | | 3 6 | 1 1 | 10 | | 0.696463 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.017596 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017596 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.011612 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011612 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.010710 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010710 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008283 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008283 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007231 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007231 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.018539 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018539 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.019784 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019784 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026644 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026644 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018528 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018528 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017597 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013420 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007432 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013420 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017597 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007432 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014187 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014187 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006668 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006668 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.012839 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010228 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007943 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010282 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.023235 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029532 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.008858 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.007703 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029532 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.023235 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.007703 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.008858 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.010228 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012839 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010282 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007943 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.008266 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.012474 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.007441 | | 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006424 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.007581 | | 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006964 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011496 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009817 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009770 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008494 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010959 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011807 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007192 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007067 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007631 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007903 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006251 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007752 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007701 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007620 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009077 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.018677 | | 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.010153 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.018070 | | 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.009116 | | 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.006060 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006722 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006425 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008266 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.012474 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007581 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.007441 | | 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.006424 | | 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006964 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011496 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009770 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009817 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010959 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011807 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008494 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007192 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.007067 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007631 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007903 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006251 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007701 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007620 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007752 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006722 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.018677 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.018070 | | 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.006060 | | 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.010153 | | 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.009116 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006425 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009077 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.010748 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.006274 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007021 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007044 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.005951 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021384 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.008032 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010748 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017475 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.021957 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007021 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.013314 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017475 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021384 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.013314 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021957 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006274 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007044 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005951 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.005939 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.261955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.261953 34.339490 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.441338475150587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8841 % Double Excitation Contribution : 2.1159 % ||T1||/||T2|| : 6.8016 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 | | 0.696099 | | 3 6 | 1 1 | 10 | | -0.696099 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017758 | | 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017758 | | 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.011267 | | 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011267 | | 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010860 | | 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010860 | | 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008009 | | 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008009 | | 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007157 | | 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007157 | | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.018318 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018318 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.019308 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019308 | | 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026398 | | 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026398 | | 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017911 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017911 | | 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016900 | | 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013026 | | 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005821 | | 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007137 | | 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013026 | | 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016900 | | 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007137 | | 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005821 | | 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013587 | | 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013587 | | 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006476 | | 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006476 | | 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012723 | | 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010661 | | 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007752 | | 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009273 | | 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.007063 | | 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.022261 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024434 | | 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.008106 | | 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.007917 | | 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.007063 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.013790 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024434 | | 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.022261 | | 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.008106 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.013790 | | 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.007917 | | 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010661 | | 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012723 | | 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009273 | | 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007752 | | 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.008100 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.019822 | | 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.009901 | | 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006520 | | 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.010361 | | 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011665 | | 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009941 | | 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006076 | | 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009941 | | 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011948 | | 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011536 | | 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011948 | | 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007344 | | 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006736 | | 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007746 | | 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007941 | | 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006328 | | 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007941 | | 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006328 | | 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007408 | | 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007930 | | 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008759 | | 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007930 | | 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009135 | | 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010539 | | 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.010459 | | 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009135 | | 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.006976 | | 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006532 | | 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006976 | | 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006532 | | 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008100 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.019822 | | 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.010361 | | 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.009901 | | 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006520 | | 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011665 | | 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006076 | | 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009941 | | 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009941 | | 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011536 | | 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011948 | | 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011948 | | 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007344 | | 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007941 | | 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006328 | | 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006736 | | 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007746 | | 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007941 | | 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006328 | | 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007408 | | 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008759 | | 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007930 | | 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007930 | | 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.006976 | | 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.010539 | | 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010459 | | 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.006976 | | 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006532 | | 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009135 | | 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009135 | | 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006532 | | 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010569 | | 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006548 | | 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007063 | | 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006903 | | 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005890 | | 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015392 | | 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008106 | | 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010569 | | 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017565 | | 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.021212 | | 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.007063 | | 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015339 | | 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017565 | | 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015392 | | 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015339 | | 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021212 | | 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006548 | | 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006903 | | 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005890 | | 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197873 Printed all double excitations greater than 0.005818 ******************************************************************************* -------------------------- 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= 1.854726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2232275424 33.2857146325 2 1.2619548181 34.3395374098 3 1.7489017963 47.5900387253 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.480063999372618 @@ 8 2 -197.441336723718507 @@ 8 3 -196.954389745450214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3380 % Double Excitation Contribution (+/-): 0.1733 % / 0.4887 % ||T1||/||T2|| : 12.2496 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 | | 0.698216 | | 3 6 | 1 1 | 10 | | 0.698216 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008690 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008690 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004375 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005198 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004375 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005198 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005288 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005288 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003769 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003769 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003552 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003552 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009026 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.009026 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007603 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009088 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.007603 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.009088 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013094 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013094 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007841 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008126 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007841 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008126 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008225 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006060 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003647 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003676 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003914 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006060 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008225 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003676 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006808 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006808 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003511 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003511 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006305 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004705 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005181 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003367 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003584 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004426 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007641 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003745 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011747 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008260 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005498 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011747 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007641 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005498 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010675 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008260 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004705 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005181 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004931 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006305 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004426 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003367 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004728 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004264 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010194 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.008878 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004455 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003427 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011481 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004675 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005680 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004982 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005805 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004697 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005926 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009313 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004088 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004128 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003617 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003897 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003977 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003625 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003733 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004325 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004043 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005144 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.005076 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005387 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004590 | | 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003429 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003277 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004728 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004264 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.010194 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003427 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011481 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.008878 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004675 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004455 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005680 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005805 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004697 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004982 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009313 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004088 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004128 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005926 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003617 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003977 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003897 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003625 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004325 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004043 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003733 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005144 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.005076 | | 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003429 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004590 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003277 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003914 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003647 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005551 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003539 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003633 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003745 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008045 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004931 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004047 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003584 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005551 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004922 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011971 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003539 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010675 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007227 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004922 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008045 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007227 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011971 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003633 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.004047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2068 % Double Excitation Contribution (+/-): 0.2200 % / 0.5731 % ||T1||/||T2|| : 11.1837 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 | | -0.700600 | | 3 6 | 1 1 | 10 | | 0.700600 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008798 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008798 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004803 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005680 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004803 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005680 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005337 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005337 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004094 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004094 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003649 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003649 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009420 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.009420 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007963 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009787 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.007963 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.009787 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013484 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013484 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008481 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008894 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.008481 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008894 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008689 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006363 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003598 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003950 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004163 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006363 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008689 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003950 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007210 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007210 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003845 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003845 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006479 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005133 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005075 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003639 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004373 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005107 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003579 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008247 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.004663 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.014558 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004087 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.009185 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003579 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.014558 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.008247 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004087 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011816 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.009185 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005133 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005075 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005106 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006479 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005107 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003639 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004640 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004310 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010575 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.007406 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | 0.004152 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011735 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | 0.004135 | | 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003580 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005901 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004946 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005959 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004946 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004328 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.010241 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004306 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004328 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003669 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003976 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003882 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004191 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003882 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.010449 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.009935 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.005318 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.005084 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.011760 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.010074 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005803 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004879 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004640 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.004310 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.010575 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011735 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.007406 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004135 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004152 | | 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003580 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005901 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005959 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004946 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004946 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.010241 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004306 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004328 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004328 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003669 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003976 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004191 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003882 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003882 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.009935 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.010074 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.005084 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004879 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004163 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003598 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005652 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003579 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003678 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004663 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.011072 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005106 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004087 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004373 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005652 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004761 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012569 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003579 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011816 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006248 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004761 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.011072 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006248 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012569 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003678 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.003562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.5900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7069 % Double Excitation Contribution (+/-): 0.3386 % / 94.9545 % ||T1||/||T2|| : 0.2222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.149715 | | 7 2 | 1 1 | 4 | | 0.149715 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.640539 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.640539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.043391 Printed all double excitations greater than 0.195236 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= 1.748902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.223209 33.285203 2 1.261933 34.338933 3 1.750888 47.644078 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= 1.750888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.223210 33.285239 2 1.261934 34.338976 3 1.750853 47.643129 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.952438731271968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3394 % Double Excitation Contribution (+/-): 0.1729 % / 0.4877 % ||T1||/||T2|| : 12.2632 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 | | 0.698228 | | 3 6 | 1 1 | 10 | | 0.698228 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008682 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008682 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004368 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005189 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004368 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005189 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005286 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005286 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003767 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003767 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003552 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003552 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009011 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.009011 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007586 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009070 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.007586 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.009070 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013083 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013083 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007830 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008115 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007830 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008115 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008220 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006055 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003642 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003670 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003904 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006055 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008220 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003670 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006802 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006802 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003505 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003505 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006301 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004701 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005177 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003363 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003579 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004422 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007630 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003739 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011732 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008242 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005483 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011732 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007630 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005483 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010655 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008242 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004701 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005177 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004928 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006301 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004422 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003363 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004723 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004261 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010178 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.008843 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004446 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003425 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011469 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004666 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005679 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004980 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005799 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004695 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005925 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009298 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004082 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004127 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003616 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003895 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003976 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003620 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003731 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004320 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004041 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005137 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.005067 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005385 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004588 | | 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003427 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003276 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004723 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004261 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.010178 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003425 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011469 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.008843 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004666 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004446 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005679 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005799 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004695 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004980 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009298 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004082 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004127 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005925 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003616 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003976 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003895 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003620 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004320 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004041 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003731 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005137 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.005067 | | 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003427 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004588 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003276 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003904 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003642 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005547 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003538 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003628 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003739 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008036 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004928 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004046 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003579 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005547 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004913 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011961 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003538 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010655 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007222 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004913 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008036 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007222 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011961 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003628 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.004046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.003251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2091 % Double Excitation Contribution (+/-): 0.2193 % / 0.5716 % ||T1||/||T2|| : 11.2000 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 | | -0.700615 | | 3 6 | 1 1 | 10 | | 0.700615 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008792 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008792 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004798 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005673 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004798 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005673 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005337 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005337 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004094 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004094 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003649 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003649 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009400 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.009400 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007939 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009762 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.007939 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.009762 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013472 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013472 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008470 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008883 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.008470 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008883 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008684 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006359 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003593 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003943 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004151 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006359 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008684 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003943 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007206 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007206 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003840 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003840 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006478 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005132 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005075 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003639 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004372 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005106 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003578 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008231 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.004657 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.014538 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004085 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.009160 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003578 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.014538 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.008231 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004085 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011790 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.009160 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005132 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005075 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005106 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006478 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005106 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003639 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004637 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004306 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010551 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.007369 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | 0.004140 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011723 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | 0.004122 | | 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003581 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005900 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004945 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005953 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004945 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004328 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.010223 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004298 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004328 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003668 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003975 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003881 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004182 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003881 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.010407 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.009891 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.005309 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.005075 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.011710 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.010035 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005792 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004874 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004637 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.004306 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.010551 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011723 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.007369 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004122 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004140 | | 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003581 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005900 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005953 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004945 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004945 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.010223 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004298 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004328 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004328 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003668 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003975 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004182 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003881 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003881 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.009891 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.010035 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.005075 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004874 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004151 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003593 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005646 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003578 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003672 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004657 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.011057 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005106 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004085 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004372 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005646 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004749 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012556 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003578 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011790 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006244 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004749 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.011057 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006244 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012556 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003672 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.003557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8119 % Double Excitation Contribution (+/-): 0.3383 % / 94.8498 % ||T1||/||T2|| : 0.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.151503 | | 7 2 | 1 1 | 4 | | 0.151503 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.639953 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.639953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.043872 Printed all double excitations greater than 0.195129 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.261934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.223129 33.283031 2 1.261856 34.336853 Converged root to diff. 0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.441435386258235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3456 % Double Excitation Contribution (+/-): 0.1712 % / 0.4832 % ||T1||/||T2|| : 12.3214 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 | | 0.698284 | | 3 6 | 1 1 | 10 | | 0.698284 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008664 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008664 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004354 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005164 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004354 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005164 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005282 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005282 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003765 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003765 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003553 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003553 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008935 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.008935 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007492 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.008979 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.007492 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.008979 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013040 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013040 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007794 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008080 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007794 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008080 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008202 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006040 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003626 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003648 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003872 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006040 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008202 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003648 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006786 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006786 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003488 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003488 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006294 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004694 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005169 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003360 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003574 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004416 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007584 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003716 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011670 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008153 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005418 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011670 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007584 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005418 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010560 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008153 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004694 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005169 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004926 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006294 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004416 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003360 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004712 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004248 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010088 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.008733 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004402 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003426 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011423 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004625 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005673 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004976 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005781 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004691 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005921 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009217 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004051 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004124 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003611 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003889 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003972 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003597 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003727 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004292 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004037 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005045 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004978 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005380 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004583 | | 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003418 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003272 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004712 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004248 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.010088 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003426 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011423 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.008733 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004625 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004402 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005673 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005781 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004691 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004976 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009217 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004051 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004124 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005921 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003611 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003972 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003889 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003597 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004292 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004037 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003727 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005045 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004978 | | 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003418 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004583 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003272 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003872 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003626 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005530 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003534 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003609 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003716 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007994 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004926 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004042 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003574 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005530 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004877 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011907 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003534 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010560 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007193 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004877 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007994 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007193 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011907 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003609 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.004042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.003236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2187 % Double Excitation Contribution (+/-): 0.2163 % / 0.5650 % ||T1||/||T2|| : 11.2689 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 | | -0.700676 | | 3 6 | 1 1 | 10 | | 0.700676 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008769 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008769 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004777 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005640 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004777 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005640 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005332 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005332 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004089 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004089 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003649 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003649 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009325 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.009325 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007847 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009673 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.007847 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.009673 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013424 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013424 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008429 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008842 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.008429 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008842 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008664 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006342 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003576 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003920 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004112 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006342 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008664 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003920 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007186 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007186 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003819 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003819 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006466 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005120 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005065 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003632 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004361 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005094 | | 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003574 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008173 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.004628 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.014466 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004081 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.009068 | | 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003574 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.014466 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.008173 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004081 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011691 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.009068 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005120 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005065 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005101 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006466 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005094 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003632 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004625 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004292 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010463 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.007138 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | 0.004065 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011672 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | 0.004043 | | 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003579 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005894 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004941 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005931 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004941 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004325 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.010143 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004267 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004325 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003662 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003971 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003880 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004150 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003880 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.010208 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.009708 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.005262 | | 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.005038 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.011503 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.009842 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005747 | | 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004834 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004625 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.004292 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.010463 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011672 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.007138 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004043 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004065 | | 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003579 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005894 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005931 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004941 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004941 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.010143 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004267 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004325 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004325 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003662 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003971 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004150 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003880 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003880 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.009708 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.009842 | | 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.005038 | | 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004834 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004112 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003576 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005627 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003574 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003652 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004628 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.011005 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005101 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004081 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004361 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005627 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004711 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012504 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003574 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011691 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006224 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004711 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.011005 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006224 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012504 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003652 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.003536 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.223129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.223126 33.282956 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.480165375631202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3461 % Double Excitation Contribution (+/-): 0.1710 % / 0.4829 % ||T1||/||T2|| : 12.3256 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 | | 0.698288 | | 3 6 | 1 1 | 10 | | 0.698288 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008660 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008660 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004351 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005160 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004351 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005160 | | 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005281 | | 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005281 | | 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003764 | | 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003764 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003553 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003553 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008932 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.008932 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007489 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.008977 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.007489 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.008977 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013036 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013036 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007789 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008075 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007789 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008075 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008200 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006038 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003623 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003646 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003867 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006038 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008200 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003646 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006783 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006783 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003484 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003484 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006292 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004692 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005167 | | 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003359 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003572 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004414 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007580 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003715 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011666 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008149 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005414 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011666 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007580 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005414 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010555 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008149 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004692 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005167 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004925 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006292 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004414 | | 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003359 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004710 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004247 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010085 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.008722 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004399 | | 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003425 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011419 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004622 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005672 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004976 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005778 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004690 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005920 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009216 | | 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004049 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004123 | | 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003611 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003888 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003972 | | 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003597 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003727 | | 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004291 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004036 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005041 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004976 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005379 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004582 | | 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003417 | | 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003272 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004710 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004247 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.010085 | | 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003425 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011419 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.008722 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004622 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004399 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005672 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005778 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004690 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004976 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009216 | | 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004049 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004123 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005920 | | 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003611 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003972 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003888 | | 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003597 | | 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004291 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004036 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003727 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005041 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004976 | | 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003417 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004582 | | 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003272 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003867 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003623 | | 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005528 | | 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003533 | | 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003607 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003715 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007991 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004925 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004042 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003572 | | 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005528 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004873 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011906 | | 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003533 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010555 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007192 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004873 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007991 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007192 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011906 | | 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003607 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.004042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.003235 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.3338660161 Total MP2 energy: -198.6907564781 Total CC2 energy: -198.6917687576 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.4561973 | 39.62514 | 319598.367 | 98.49 | | ^1Ag | 2 | 1.4759678 | 40.16313 | 323937.494 | 96.72 | | ^1Ag | 3 | 1.5907741 | 43.28717 | 349134.556 | 97.19 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.3132868 | 35.73635 | 288233.137 | 99.64 | | ^3Ag | 2 | 1.4015765 | 38.13884 | 307610.490 | 99.53 | | ^3Ag | 3 | 1.4369662 | 39.10184 | 315377.630 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6952168 | 18.91781 | 152582.451 | 98.12 | | ^1B3u | 2 | 1.2729965 | 34.64000 | 279390.437 | 97.35 | | ^1B3u | 3 | 1.7358878 | 47.23591 | 380983.331 | 98.25 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6275747 | 17.07718 | 137736.730 | 99.38 | | ^3B3u | 2 | 1.2388468 | 33.71074 | 271895.437 | 99.13 | | ^3B3u | 3 | 1.7049688 | 46.39456 | 374197.389 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6952168 | 18.91781 | 152582.451 | 98.12 | | ^1B2u | 2 | 1.2729965 | 34.64000 | 279390.437 | 97.35 | | ^1B2u | 3 | 1.7358878 | 47.23591 | 380983.331 | 98.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6275747 | 17.07718 | 137736.730 | 99.38 | | ^3B2u | 2 | 1.2388468 | 33.71074 | 271895.437 | 99.13 | | ^3B2u | 3 | 1.7049688 | 46.39456 | 374197.389 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4447819 | 39.31452 | 317092.978 | 98.46 | | ^1B1g | 2 | 1.4561973 | 39.62514 | 319598.366 | 98.29 | | ^1B1g | 3 | 1.7695110 | 48.15084 | 388362.767 | 96.88 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4015768 | 38.13885 | 307610.553 | 99.53 | | ^3B1g | 2 | 1.4454791 | 39.33349 | 317245.987 | 99.42 | | ^3B1g | 3 | 1.7450997 | 47.48658 | 383005.114 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.1784228 | 32.06651 | 258633.901 | 97.86 | | ^1B1u | 2 | 1.2679367 | 34.50231 | 278279.930 | 98.34 | | ^1B1u | 3 | 1.3793899 | 37.53511 | 302741.084 | 97.78 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.0745593 | 29.24025 | 235838.499 | 99.42 | | ^3B1u | 2 | 1.1685662 | 31.79830 | 256470.628 | 99.55 | | ^3B1u | 3 | 1.2244989 | 33.32031 | 268746.451 | 99.45 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1779080 | 32.05251 | 258520.926 | 97.15 | | ^1B2g | 2 | 1.2754977 | 34.70806 | 279939.386 | 98.16 | | ^1B2g | 3 | 1.4434075 | 39.27712 | 316791.321 | 97.95 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1174864 | 30.40835 | 245259.915 | 99.17 | | ^3B2g | 2 | 1.2644183 | 34.40657 | 277507.729 | 99.40 | | ^3B2g | 3 | 1.3933564 | 37.91516 | 305806.390 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1779080 | 32.05251 | 258520.926 | 97.15 | | ^1B3g | 2 | 1.2754977 | 34.70806 | 279939.386 | 98.16 | | ^1B3g | 3 | 1.4434075 | 39.27712 | 316791.321 | 97.95 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1174864 | 30.40835 | 245259.915 | 99.17 | | ^3B3g | 2 | 1.2644183 | 34.40657 | 277507.729 | 99.40 | | ^3B3g | 3 | 1.3933564 | 37.91516 | 305806.390 | 99.34 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2632666 | 34.37523 | 277254.961 | 98.40 | | ^1Au | 2 | 1.2679367 | 34.50231 | 278279.934 | 98.34 | | ^1Au | 3 | 1.9549265 | 53.19625 | 429056.759 | 96.86 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2244990 | 33.32031 | 268746.463 | 99.45 | | ^3Au | 2 | 1.2641673 | 34.39974 | 277452.658 | 99.38 | | ^3Au | 3 | 1.9308873 | 52.54212 | 423780.783 | 98.79 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.2355714393 2 ^1Ag -197.2158009205 3 ^1Ag -197.1009946557 1 ^3Ag -197.3784819419 2 ^3Ag -197.2901922256 3 ^3Ag -197.2548025315 1 ^1B3u -197.9965519519 2 ^1B3u -197.4187722491 3 ^1B3u -196.9558809607 1 ^3B3u -198.0641940349 2 ^3B3u -197.4529219823 3 ^3B3u -196.9867999852 1 ^1B2u -197.9965519519 2 ^1B2u -197.4187722491 3 ^1B2u -196.9558809607 1 ^3B2u -198.0641940349 2 ^3B2u -197.4529219823 3 ^3B2u -196.9867999852 1 ^1B1g -197.2469868303 2 ^1B1g -197.2355714406 3 ^1B1g -196.9222577744 1 ^3B1g -197.2901919381 2 ^3B1g -197.2462896702 3 ^3B1g -196.9466690408 1 ^1B1u -197.5133459847 2 ^1B1u -197.4238320924 3 ^1B1u -197.3123788735 1 ^3B1u -197.6172094827 2 ^3B1u -197.5232025810 3 ^3B1u -197.4672698156 1 ^1B2g -197.5138607398 2 ^1B2g -197.4162710517 3 ^1B2g -197.2483612802 1 ^3B2g -197.5742823522 2 ^3B2g -197.4273504967 3 ^3B2g -197.2984123114 1 ^1B3g -197.5138607398 2 ^1B3g -197.4162710517 3 ^1B3g -197.2483612802 1 ^3B3g -197.5742823522 2 ^3B3g -197.4273504967 3 ^3B3g -197.2984123114 1 ^1Au -197.4285021933 2 ^1Au -197.4238320710 3 ^1Au -196.7368423051 1 ^3Au -197.4672697640 2 ^3Au -197.4276014193 3 ^3Au -196.7608814189 Total SCF energy: -198.3338660161 Total RSTAR energy: -198.6917687576 Total CCSD energy: -198.6993660224 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.4334553 | 39.00630 | 314607.071 | 82.77 | | ^1Ag | 2 | 1.4473276 | 39.38379 | 317651.693 | 93.87 | | ^1Ag | 3 | 1.5355614 | 41.78475 | 337016.767 | 14.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.3098407 | 35.64258 | 287476.800 | 99.59 | | ^3Ag | 2 | 1.3991904 | 38.07391 | 307086.802 | 99.50 | | ^3Ag | 3 | 1.4287437 | 38.87809 | 313572.990 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6952966 | 18.91998 | 152599.963 | 97.77 | | ^1B3u | 2 | 1.2686800 | 34.52254 | 278443.079 | 96.37 | | ^1B3u | 3 | 1.7303526 | 47.08529 | 379768.491 | 97.72 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6264188 | 17.04572 | 137483.031 | 99.31 | | ^3B3u | 2 | 1.2334569 | 33.56407 | 270712.490 | 98.93 | | ^3B3u | 3 | 1.6989583 | 46.23101 | 372878.253 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6952966 | 18.91998 | 152599.963 | 97.77 | | ^1B2u | 2 | 1.2686800 | 34.52254 | 278443.079 | 96.37 | | ^1B2u | 3 | 1.7303526 | 47.08529 | 379768.491 | 97.72 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6264188 | 17.04572 | 137483.031 | 99.31 | | ^3B2u | 2 | 1.2334569 | 33.56407 | 270712.490 | 98.93 | | ^3B2u | 3 | 1.6989583 | 46.23101 | 372878.253 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4429152 | 39.26372 | 316683.281 | 98.18 | | ^1B1g | 2 | 1.4473276 | 39.38379 | 317651.699 | 90.98 | | ^1B1g | 3 | 1.5355613 | 41.78475 | 337016.757 | 8.65 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3991909 | 38.07392 | 307086.895 | 99.50 | | ^3B1g | 2 | 1.4323790 | 38.97702 | 314370.856 | 95.67 | | ^3B1g | 3 | 1.5003874 | 40.82762 | 329296.959 | 44.30 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.1781378 | 32.05876 | 258571.348 | 97.40 | | ^1B1u | 2 | 1.2664970 | 34.46314 | 277963.960 | 97.99 | | ^1B1u | 3 | 1.3801675 | 37.55627 | 302911.742 | 97.37 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.0719260 | 29.16859 | 235260.565 | 99.35 | | ^3B1u | 2 | 1.1656183 | 31.71809 | 255823.651 | 99.52 | | ^3B1u | 3 | 1.2227104 | 33.27164 | 268353.909 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1698778 | 31.83399 | 256758.495 | 95.63 | | ^1B2g | 2 | 1.2703974 | 34.56927 | 278819.990 | 97.41 | | ^1B2g | 3 | 1.4393818 | 39.16757 | 315907.794 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1125630 | 30.27438 | 244179.342 | 98.97 | | ^3B2g | 2 | 1.2588971 | 34.25633 | 276295.972 | 99.24 | | ^3B2g | 3 | 1.3899871 | 37.82347 | 305066.893 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1698778 | 31.83399 | 256758.495 | 95.63 | | ^1B3g | 2 | 1.2703974 | 34.56927 | 278819.990 | 97.41 | | ^1B3g | 3 | 1.4393818 | 39.16757 | 315907.794 | 97.20 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1125630 | 30.27438 | 244179.342 | 98.97 | | ^3B3g | 2 | 1.2588971 | 34.25633 | 276295.972 | 99.24 | | ^3B3g | 3 | 1.3899871 | 37.82347 | 305066.893 | 99.19 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2614393 | 34.32551 | 276853.930 | 98.07 | | ^1Au | 2 | 1.2664970 | 34.46314 | 277963.960 | 97.99 | | ^1Au | 3 | 1.8496364 | 50.33117 | 405948.269 | 3.51 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2227106 | 33.27165 | 268353.966 | 99.41 | | ^3Au | 2 | 1.2613374 | 34.32274 | 276831.560 | 99.30 | | ^3Au | 3 | 1.8547263 | 50.46967 | 407065.377 | 22.50 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.2659107199 2 ^1Ag -197.2520384015 3 ^1Ag -197.1638046334 1 ^3Ag -197.3895253305 2 ^3Ag -197.3001755879 3 ^3Ag -197.2706223420 1 ^1B3u -198.0040694266 2 ^1B3u -197.4306859957 3 ^1B3u -196.9690134428 1 ^3B3u -198.0729472357 2 ^3B3u -197.4659091499 3 ^3B3u -197.0004076771 1 ^1B2u -198.0040694266 2 ^1B2u -197.4306859957 3 ^1B2u -196.9690134428 1 ^3B2u -198.0729472357 2 ^3B2u -197.4659091499 3 ^3B2u -197.0004076771 1 ^1B1g -197.2564508107 2 ^1B1g -197.2520383728 3 ^1B1g -197.1638046786 1 ^3B1g -197.3001751646 2 ^3B1g -197.2669869968 3 ^3B1g -197.1989786671 1 ^1B1u -197.5212282650 2 ^1B1u -197.4328690202 3 ^1B1u -197.3191985600 1 ^3B1u -197.6274400065 2 ^3B1u -197.5337476941 3 ^3B1u -197.4766556336 1 ^1B2g -197.5294882273 2 ^1B2g -197.4289686605 3 ^1B2g -197.2599841887 1 ^3B2g -197.5868030660 2 ^3B2g -197.4404689343 3 ^3B2g -197.3093789687 1 ^1B3g -197.5294882273 2 ^1B3g -197.4289686605 3 ^1B3g -197.2599841887 1 ^3B3g -197.5868030660 2 ^3B3g -197.4404689343 3 ^3B3g -197.3093789687 1 ^1Au -197.4379266906 2 ^1Au -197.4328690202 3 ^1Au -196.8497295974 1 ^3Au -197.4766553735 2 ^3Au -197.4380286133 3 ^3Au -196.8446396764 Total SCF energy: -198.3338660161 Total RSTAR energy: -198.6993660224 Total CC3 energy: -198.7032915418 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3787313 | 37.51719 | 302596.546 | 45.86 | | ^1Ag | 2 | 1.3853897 | 37.69837 | 304057.885 | 16.38 | | ^1Ag | 3 | 1.4624511 | 39.79532 | 320970.909 | 92.89 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.3110214 | 35.67471 | 287735.943 | 99.57 | | ^3Ag | 2 | 1.3996671 | 38.08688 | 307191.421 | 99.46 | | ^3Ag | 3 | 1.4306490 | 38.92994 | 313991.166 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6969985 | 18.96629 | 152973.489 | 97.61 | | ^1B3u | 2 | 1.2693001 | 34.53941 | 278579.172 | 95.82 | | ^1B3u | 3 | 1.7297545 | 47.06901 | 379637.223 | 97.48 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6281262 | 17.09218 | 137857.771 | 99.26 | | ^3B3u | 2 | 1.2342514 | 33.58569 | 270886.875 | 98.78 | | ^3B3u | 3 | 1.6984511 | 46.21721 | 372766.925 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6969985 | 18.96629 | 152973.489 | 97.61 | | ^1B2u | 2 | 1.2693001 | 34.53941 | 278579.172 | 95.82 | | ^1B2u | 3 | 1.7297545 | 47.06901 | 379637.223 | 97.48 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6281262 | 17.09218 | 137857.771 | 99.26 | | ^3B2u | 2 | 1.2342514 | 33.58569 | 270886.875 | 98.78 | | ^3B2u | 3 | 1.6984511 | 46.21721 | 372766.925 | 99.28 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3853829 | 37.69819 | 304056.389 | 9.95 | | ^1B1g | 2 | 1.4436468 | 39.28363 | 316843.846 | 98.04 | | ^1B1g | 3 | 1.4624511 | 39.79532 | 320970.911 | 88.53 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3438606 | 36.56831 | 294943.314 | 17.90 | | ^3B1g | 2 | 1.3996695 | 38.08694 | 307191.939 | 99.46 | | ^3B1g | 3 | 1.4484308 | 39.41381 | 317893.806 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 1.1796422 | 32.09970 | 258901.537 | 97.13 | | ^1B1u | 2 | 1.2670435 | 34.47801 | 278083.895 | 97.80 | | ^1B1u | 3 | 1.3806742 | 37.57006 | 303022.962 | 97.00 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 1.0732348 | 29.20420 | 235547.799 | 99.30 | | ^3B1u | 2 | 1.1663950 | 31.73922 | 255994.118 | 99.47 | | ^3B1u | 3 | 1.2231276 | 33.28300 | 268445.478 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 1.1716578 | 31.88243 | 257149.162 | 94.93 | | ^1B2g | 2 | 1.2723060 | 34.62121 | 279238.878 | 97.02 | | ^1B2g | 3 | 1.4400981 | 39.18706 | 316064.996 | 96.75 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 1.1146582 | 30.33139 | 244639.195 | 98.82 | | ^3B2g | 2 | 1.2609450 | 34.31206 | 276745.441 | 99.13 | | ^3B2g | 3 | 1.3907312 | 37.84372 | 305230.223 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 1.1716578 | 31.88243 | 257149.162 | 94.93 | | ^1B3g | 2 | 1.2723060 | 34.62121 | 279238.878 | 97.02 | | ^1B3g | 3 | 1.4400981 | 39.18706 | 316064.996 | 96.75 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 1.1146582 | 30.33139 | 244639.195 | 98.82 | | ^3B3g | 2 | 1.2609450 | 34.31206 | 276745.441 | 99.13 | | ^3B3g | 3 | 1.3907312 | 37.84372 | 305230.223 | 99.05 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2619531 | 34.33949 | 276966.682 | 97.88 | | ^1Au | 2 | 1.2670437 | 34.47801 | 278083.939 | 97.80 | | ^1Au | 3 | 1.7439023 | 47.45400 | 382742.315 | 0.93 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2231262 | 33.28296 | 268445.162 | 99.35 | | ^3Au | 2 | 1.2618562 | 34.33685 | 276945.412 | 99.22 | | ^3Au | 3 | 1.7508528 | 47.64313 | 384267.772 | 4.81 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.3245602190 2 ^1Ag -197.3179018669 3 ^1Ag -197.2408404611 1 ^3Ag -197.3922701113 2 ^3Ag -197.3036244300 3 ^3Ag -197.2726425093 1 ^1B3u -198.0062930343 2 ^1B3u -197.4339914293 3 ^1B3u -196.9735370629 1 ^3B3u -198.0751653132 2 ^3B3u -197.4690401127 3 ^3B3u -197.0048404430 1 ^1B2u -198.0062930343 2 ^1B2u -197.4339914293 3 ^1B2u -196.9735370629 1 ^3B2u -198.0751653132 2 ^3B2u -197.4690401127 3 ^3B2u -197.0048404430 1 ^1B1g -197.3179086832 2 ^1B1g -197.2596447416 3 ^1B1g -197.2408404512 1 ^3B1g -197.3594309087 2 ^3B1g -197.3036220685 3 ^3B1g -197.2548607734 1 ^1B1u -197.5236493323 2 ^1B1u -197.4362480776 3 ^1B1u -197.3226173227 1 ^3B1u -197.6300567914 2 ^3B1u -197.5368965075 3 ^3B1u -197.4801639357 1 ^1B2g -197.5316337395 2 ^1B2g -197.4309855843 3 ^1B2g -197.2631934453 1 ^3B2g -197.5886333434 2 ^3B2g -197.4423465215 3 ^3B2g -197.3125603037 1 ^1B3g -197.5316337395 2 ^1B3g -197.4309855843 3 ^1B3g -197.2631934453 1 ^3B3g -197.5886333434 2 ^3B3g -197.4423465215 3 ^3B3g -197.3125603037 1 ^1Au -197.4413384752 2 ^1Au -197.4362478755 3 ^1Au -196.9593892223 1 ^3Au -197.4801653756 2 ^3Au -197.4414353863 3 ^3Au -196.9524387313 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1528.814 273.073 Date and time (Linux) : Wed Oct 9 09:48:57 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 29 seconds Total wall time used in DALTON: 4 minutes 33 seconds Date and time (Linux) : Wed Oct 9 09:48:57 2019 Host name : nazare070.cluster