************************************************************************ *************** 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 09:45:23 2019 Host name : nazare089.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.00000000 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 1.0000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000 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: 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.640189 0.000000 1.000000 0.000000 IC 10.640189 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 47497.18 MHz ( 1.584335 cm-1) @ Nuclear repulsion energy : 40.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 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 -26.398767 -2.018553 -0.749297 Huckel EHT eigenvalues for symmetry : 2 -0.863517 Huckel EHT eigenvalues for symmetry : 3 -0.863517 Huckel EHT eigenvalues for symmetry : 5 -26.399299 -1.359688 -0.444796 Huckel EHT eigenvalues for symmetry : 6 -0.596483 Huckel EHT eigenvalues for symmetry : 7 -0.596483 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:45:23 2019 Host name : nazare089.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.229718085 3.28D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995516 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.530741701 6.37D-01 -3.01D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.987665 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.547014360 1.74D-01 -1.63D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993606 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.548294023 3.66D-02 -1.28D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991722 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.548361123 3.86D-03 -6.71D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992008 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.548361862 4.63D-04 -7.39D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991983 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.548361876 4.09D-05 -1.41D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991984 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.548361876 3.87D-06 -1.09D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.991983 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.548361876 3.28D-07 -9.66D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.548361876154 3.28D-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 -26.38264310 -2.08802006 -0.89502295 1.43111577 1.51767824 3.68797053 4.15511519 7.55685909 2 B3u -0.93983382 1.34936667 3.25744337 3 B2u -0.93983382 1.34936667 3.25744337 4 B1g 3.68797053 5 B1u -26.38184043 -1.36801306 0.55431247 1.32403012 2.39624428 4.06784617 5.58641949 8.36485864 6 B2g -0.55032276 1.49094111 4.90840546 7 B3g -0.55032276 1.49094111 4.90840546 8 Au 4.06784617 E(LUMO) : 0.55431247 au (symmetry 5) - E(HOMO) : -0.55032276 au (symmetry 7) ------------------------------------------ gap : 1.10463522 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.548361876154 @ Nuclear repulsion: 40.500000000000 @ Electronic energy: -239.048361876154 @ Final gradient norm: 0.000000328069 Date and time (Linux) : Wed Oct 9 09:45:23 2019 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7076 -0.0006 -0.0113 0.0154 -0.3922 0.0000 0.1478 2 F :s 0.0039 0.6426 0.2103 -0.0412 -1.6617 0.0000 0.6677 3 F :s -0.0012 -0.1121 0.1695 0.2650 2.0177 -0.0000 -0.5698 4 F :pz -0.0019 -0.2490 0.6773 -0.8324 -0.0452 -0.0000 -0.4667 5 F :pz 0.0015 0.0725 -0.0750 1.2115 -0.0221 0.0000 0.4928 6 F :dxx -0.0005 -0.0035 0.0034 -0.0245 -0.0763 -0.3471 0.2036 7 F :dyy -0.0005 -0.0035 0.0034 -0.0245 -0.0763 0.3471 0.2036 8 F :dzz -0.0008 0.0197 -0.0251 0.0614 -0.1484 -0.0000 -0.3570 Orbital 8 1 F :s 0.3663 2 F :s 2.7947 3 F :s -0.8812 4 F :pz -0.0178 5 F :pz -0.0426 6 F :dxx -0.5917 7 F :dyy -0.5917 8 F :dzz -0.4941 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6760 -0.9503 0.1226 2 F :px -0.0449 1.0586 -0.0277 3 F :dxz -0.0301 0.0352 0.6454 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6760 -0.9503 0.1226 2 F :py -0.0449 1.0586 -0.0277 3 F :dyz -0.0301 0.0352 0.6454 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6942 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7076 0.0019 0.0149 0.0105 0.5978 0.0000 -0.1901 2 F :s 0.0032 0.7078 -0.3613 -0.0203 2.3162 0.0000 -0.4545 3 F :s -0.0024 0.0816 -1.0405 -0.9217 -4.9966 -0.0000 2.2000 4 F :pz -0.0019 0.1870 0.6234 -0.9982 -0.0681 0.0000 -0.4605 5 F :pz 0.0019 -0.0504 0.8923 1.7521 1.6943 0.0000 -0.8847 6 F :dxx -0.0004 0.0021 -0.0007 0.0076 0.0976 0.3604 -0.3168 7 F :dyy -0.0004 0.0021 -0.0007 0.0076 0.0976 -0.3604 -0.3168 8 F :dzz -0.0003 -0.0078 0.0129 -0.0564 0.1151 0.0000 0.5364 Orbital 8 1 F :s 0.2904 2 F :s 2.5666 3 F :s 0.4365 4 F :pz 0.2155 5 F :pz -0.6534 6 F :dxx -0.6078 7 F :dyy -0.6078 8 F :dzz -0.7194 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7680 -0.9059 0.0126 2 F :px 0.0579 1.4729 -0.2565 3 F :dxz 0.0024 0.0120 0.8164 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7680 -0.9059 0.0126 2 F :py 0.0579 1.4729 -0.2565 3 F :dyz 0.0024 0.0120 0.8164 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7208 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:45:23 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -198.9156763940674466 Iter. 1: Coupled cluster CC2 energy : -198.9156455376679844 Iter. 2: Coupled cluster CC2 energy : -198.9170055610057091 Iter. 3: Coupled cluster CC2 energy : -198.9170930468763174 Iter. 4: Coupled cluster CC2 energy : -198.9170892388780487 Iter. 5: Coupled cluster CC2 energy : -198.9170890673015606 Iter. 6: Coupled cluster CC2 energy : -198.9170893676402159 Iter. 7: Coupled cluster CC2 energy : -198.9170893596009080 CC2 energy converged to within 0.10D-07 is -198.917089359601 Final 2-norm of the CC vector function: 1.96684822D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5483618762 Total MP2 energy: -198.9156763941 Total CC2 energy: -198.9170893596 +--------------------------------------------+ ! 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. 26 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3178405544 35.8602656543 2 1.5028899796 40.8957166599 3 1.6074302881 43.7404031612 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.599248805160784 @@ 1 2 -197.414199380010757 @@ 1 3 -197.309659071466655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1794 % Double Excitation Contribution : 3.8206 % ||T1||/||T2|| : 5.0173 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 | | 0.963681 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.080259 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.057263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196142 Printed all double excitations greater than 0.039093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.8957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2178 % Double Excitation Contribution : 1.7822 % ||T1||/||T2|| : 7.4237 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 | | 0.688799 | | 7 7 | 1 1 | 34 | | -0.688799 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.031598 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.031598 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.027532 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.027532 | | 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.030347 | | 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.030347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1626 % Double Excitation Contribution : 3.8374 % ||T1||/||T2|| : 5.0060 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 | | -0.216348 | | 2 2 | 1 1 | 16 | | -0.282968 | | 3 3 | 1 1 | 18 | | -0.282968 | | 6 6 | 1 1 | 32 | | 0.610419 | | 7 7 | 1 1 | 34 | | 0.610419 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.047777 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | 0.047777 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.054592 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.054592 | | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.065454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196125 Printed all double excitations greater than 0.039178 -------------------------- 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. 26 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2229319522 33.2776712148 2 1.3852697450 37.6951072643 3 1.4453401449 39.3297059965 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.694157407369147 @@ 1 2 -197.531819614650004 @@ 1 3 -197.471749214716937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2060 % Double Excitation Contribution (+/-): 0.2090 % / 0.5850 % ||T1||/||T2|| : 11.1780 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 | | 0.945664 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.022893 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.017948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6114 % Double Excitation Contribution (+/-): 0.1378 % / 0.2507 % ||T1||/||T2|| : 16.0113 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 | | 0.278608 | | 3 3 | 1 1 | 18 | | 0.278608 | | 5 5 | 1 2 | 26 | | -0.240803 | | 6 6 | 1 1 | 32 | | 0.608777 | | 7 7 | 1 1 | 34 | | 0.608777 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.002844 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003348 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003504 | | 5 1 5 1 | 1 4 2 3 | 26 14 | (+) 339 | 0.002600 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.004831 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004121 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.004831 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004121 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.002566 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002607 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004748 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003679 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.006258 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003762 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002607 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.006258 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003762 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004748 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003679 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005316 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003473 | | 6 5 6 5 | 1 4 1 2 | 32 29 | (+) 525 | -0.002575 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005316 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003473 | | 7 5 7 5 | 1 4 1 2 | 34 29 | (+) 590 | 0.002575 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.011015 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004617 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.005552 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.004232 | | 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.003320 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.004371 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.005040 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004212 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.003411 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004212 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.003411 | | 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.006323 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.004656 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (+) 898 | 0.002575 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004656 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.002985 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.002985 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004617 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.005552 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.004232 | | 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.003320 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.004371 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004212 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.003411 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.005040 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004212 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.003411 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (+) 1057 | 0.002575 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004656 | | 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.006323 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.004656 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.002985 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.002985 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004992 | | 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002707 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004992 | | 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002707 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.006559 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003453 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.005847 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.002633 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008528 | | 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.002507 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.012204 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.008154 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.007433 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.008113 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.002633 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008528 | | 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.002507 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.012204 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.008154 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.007433 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.008113 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003359 | | 1 5 5 1 | 4 1 2 3 | 31 13 | (-) 1751 | 0.002565 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.010439 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.002851 | | 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.003179 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.010439 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.002851 | | 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.003179 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.008295 | | 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002970 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003226 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.010112 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003535 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.008818 | | 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.002999 | | 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002970 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003226 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.008818 | | 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.002999 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.010112 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003535 | | 2 1 6 5 | 1 2 1 2 | 33 29 | (-) 1830 | -0.002832 | | 3 1 7 5 | 1 2 1 2 | 35 29 | (-) 1897 | -0.002832 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.005698 | | 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.003979 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002818 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002818 | | 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.003741 | | 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.003979 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002818 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002818 | | 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.003741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199611 Printed all double excitations greater than 0.002493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5179 % Double Excitation Contribution (+/-): 0.1569 % / 0.3251 % ||T1||/||T2|| : 14.3682 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 | | -0.231183 | | 3 3 | 1 1 | 18 | | 0.231183 | | 6 6 | 1 1 | 32 | | -0.666355 | | 7 7 | 1 1 | 34 | | 0.666355 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.014090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013886 ******************************************************************************* -------------------------- 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 0.5215137032 14.1911097475 2 1.2773603278 34.7587426549 3 1.7251171991 46.9428269108 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.395575656439320 @@ 2 2 -197.639729031781400 @@ 2 3 -197.191972160541212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9359 % Double Excitation Contribution : 2.0641 % ||T1||/||T2|| : 6.8882 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 | | 0.975168 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.039645 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.050970 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034511 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034588 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.038589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7704 % Double Excitation Contribution : 3.2296 % ||T1||/||T2|| : 5.4739 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 | | 0.965177 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.037299 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.043727 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.050679 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.045627 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.043103 | | 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.037873 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.052629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0526 % Double Excitation Contribution : 1.9474 % ||T1||/||T2|| : 7.0957 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 | | 0.986527 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.043162 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.053618 | | 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.033976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027910 ******************************************************************************* -------------------------- 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 0.4527519749 12.3200079418 2 1.2493145649 33.9955786235 3 1.6972365071 46.1841546891 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.464337384664475 @@ 2 2 -197.667774794739699 @@ 2 3 -197.219852852530153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3323 % Double Excitation Contribution (+/-): 0.1956 % / 0.4720 % ||T1||/||T2|| : 12.1974 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 | | 0.979152 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.024675 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.022820 | | 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.016874 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.018831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9568 % Double Excitation Contribution (+/-): 0.3238 % / 0.7194 % ||T1||/||T2|| : 9.7396 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 | | 0.966814 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.021776 | | 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021106 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.022426 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.025773 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.021060 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.024659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3841 % Double Excitation Contribution (+/-): 0.1886 % / 0.4273 % ||T1||/||T2|| : 12.7034 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 | | 0.968905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.017922 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.017516 | | 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | 0.016609 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021746 | | 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.016570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015695 ******************************************************************************* -------------------------- 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 0.5215137032 14.1911097475 2 1.2773603278 34.7587426549 3 1.7251171991 46.9428269108 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.395575656439320 @@ 3 2 -197.639729031781400 @@ 3 3 -197.191972160541184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9359 % Double Excitation Contribution : 2.0641 % ||T1||/||T2|| : 6.8882 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 | | 0.975168 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.039645 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.050970 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.038589 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034588 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.7587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7704 % Double Excitation Contribution : 3.2296 % ||T1||/||T2|| : 5.4739 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 | | 0.965177 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.045627 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.043727 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.050679 | | 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.037299 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.043103 | | 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.037873 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.052629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.9428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0526 % Double Excitation Contribution : 1.9474 % ||T1||/||T2|| : 7.0957 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 | | 0.986527 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.043162 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.053618 | | 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.033976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027910 ******************************************************************************* -------------------------- 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 0.4527519749 12.3200079418 2 1.2493145649 33.9955786235 3 1.6972365071 46.1841546891 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.464337384664503 @@ 3 2 -197.667774794739699 @@ 3 3 -197.219852852530153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3323 % Double Excitation Contribution (+/-): 0.1956 % / 0.4720 % ||T1||/||T2|| : 12.1974 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 | | 0.979152 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.024675 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.018831 | | 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.016874 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.022820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9568 % Double Excitation Contribution (+/-): 0.3238 % / 0.7194 % ||T1||/||T2|| : 9.7396 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 | | 0.966814 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.022426 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.021776 | | 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021106 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.025773 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.021060 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.024659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3841 % Double Excitation Contribution (+/-): 0.1886 % / 0.4273 % ||T1||/||T2|| : 12.7034 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 | | 0.968905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.017922 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.017516 | | 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | 0.016609 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021746 | | 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.016570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015695 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.421 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4916425850 40.5896594857 2 1.5028905997 40.8957335334 3 1.7149628955 46.6665142566 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.425446774554075 @@ 4 2 -197.414198759922101 @@ 4 3 -197.202126464053435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 40.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2904 % Double Excitation Contribution : 1.7096 % ||T1||/||T2|| : 7.5825 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 | | 0.682552 | | 7 6 | 1 1 | 10 | | -0.682552 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.029849 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.029849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.8957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9794 % Double Excitation Contribution : 2.0206 % ||T1||/||T2|| : 6.9635 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 | | 0.687962 | | 7 6 | 1 1 | 10 | | 0.687962 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.033414 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.031558 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.031558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.197969 Printed all double excitations greater than 0.028429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0764 % Double Excitation Contribution : 3.9236 % ||T1||/||T2|| : 4.9484 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 | | -0.679082 | | 3 2 | 1 1 | 4 | | 0.679082 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.041477 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.061390 | | 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.041037 | | 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.041477 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.061390 | | 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.041037 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.041477 | | 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.041477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196037 Printed all double excitations greater than 0.039616 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4453404620 39.3297146261 2 1.4921387080 40.6031596777 3 1.6936125571 46.0855419943 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.471748897586252 @@ 4 2 -197.424950651611027 @@ 4 3 -197.223476802492286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5179 % Double Excitation Contribution (+/-): 0.1569 % / 0.3251 % ||T1||/||T2|| : 14.3683 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 | | 0.231181 | | 3 2 | 1 1 | 4 | | 0.231181 | | 6 7 | 1 1 | 12 | | 0.666356 | | 7 6 | 1 1 | 10 | | 0.666356 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004792 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004430 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.003339 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.008688 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005265 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004338 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005326 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.003897 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004792 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005326 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.003897 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004338 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005194 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003615 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.004929 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004430 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.003339 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.008688 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005265 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.004929 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005194 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003615 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.002839 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.002839 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003072 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003979 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003072 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003499 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003889 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.006796 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003889 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.006796 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003499 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004294 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.005682 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.002914 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.003958 | | 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.002833 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.002972 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.003301 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007542 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004488 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002874 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004294 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.005682 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.002914 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008317 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005755 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.007965 | | 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.002833 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006124 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008317 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005755 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | 0.003301 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007542 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004488 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006124 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.007965 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.003958 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.002972 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.002874 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003649 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003239 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003649 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003239 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003484 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005248 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013100 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.012782 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009132 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010166 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.005043 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007905 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004983 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008778 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005248 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006406 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.003484 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011140 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.004305 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.005043 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007905 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006406 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011140 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013100 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.012782 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004983 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004305 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.008778 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009132 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010166 | | 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.002960 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003947 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003983 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.003794 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009344 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005102 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005764 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009344 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005102 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003947 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003983 | | 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.002960 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.003794 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.002777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.6032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3183 % Double Excitation Contribution (+/-): 0.2177 % / 0.4640 % ||T1||/||T2|| : 12.0701 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 | | -0.686213 | | 7 6 | 1 1 | 10 | | 0.686213 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | -0.004987 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.005420 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.011730 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.007239 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | -0.004131 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.006043 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004131 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004987 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.006043 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004131 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004131 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005473 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003760 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.003760 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.005420 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.011730 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007239 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | -0.003760 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.005473 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003760 | | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.016429 | | 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.004956 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | 0.005224 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | -0.003659 | | 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.004956 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003659 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004000 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004998 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.008891 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | 0.004998 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | -0.008891 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | 0.004000 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004492 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.005946 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004141 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.004352 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008305 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005085 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.004492 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005946 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009537 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005965 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010256 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006395 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | 0.009537 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | -0.005965 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | -0.004352 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | -0.008305 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | 0.005085 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006395 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.010256 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.004141 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003683 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | 0.003683 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003969 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.005965 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.015253 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.015017 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.010573 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011672 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | 0.005940 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.009061 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005689 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | -0.009819 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005965 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.008565 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | 0.003969 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | -0.013077 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | 0.004901 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.005940 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.009061 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.008565 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.013077 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.015253 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.015017 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005689 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004901 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.009819 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.010573 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.011672 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.005572 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005472 | | 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.005259 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.012536 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007244 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.008792 | | 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003504 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.012536 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.007244 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.005572 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | 0.005472 | | 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.003504 | | 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.005259 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.008792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3011 % Double Excitation Contribution (+/-): 0.6285 % / 1.0704 % ||T1||/||T2|| : 7.6066 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 | | -0.667635 | | 3 2 | 1 1 | 4 | | -0.667635 | | 6 7 | 1 1 | 12 | | 0.213807 | | 7 6 | 1 1 | 10 | | 0.213807 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.030600 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.030600 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.032071 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.032071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198294 Printed all double excitations greater than 0.026069 ******************************************************************************* -------------------------- 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. 35 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9806681682 26.6853383073 2 1.3427333586 36.5376333126 3 1.4517062160 39.5029356025 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.936421191404747 @@ 5 2 -197.574356000993390 @@ 5 3 -197.465383143639684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6668 % Double Excitation Contribution : 2.3332 % ||T1||/||T2|| : 6.4699 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 | | 0.956388 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.072070 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.054370 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.037798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9719 % Double Excitation Contribution : 2.0281 % ||T1||/||T2|| : 6.9503 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 | | -0.697184 | | 3 7 | 1 1 | 35 | | 0.697184 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.034535 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.034535 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.041978 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0931 % Double Excitation Contribution : 2.9069 % ||T1||/||T2|| : 5.7793 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 | | 0.618916 | | 3 7 | 1 1 | 35 | | 0.618916 | | 5 1 | 2 3 | 14 | | -0.354916 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.048935 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.048935 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042259 | | 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.034706 | | 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.034706 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034099 ******************************************************************************* -------------------------- 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. 35 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8040579026 21.8795285158 2 1.2335510320 33.5666310737 3 1.2957325647 35.2586766523 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.113031456960897 @@ 5 2 -197.683538327623125 @@ 5 3 -197.621356794867893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5040 % Double Excitation Contribution (+/-): 0.1492 % / 0.3467 % ||T1||/||T2|| : 14.1644 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 | | 0.976186 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4927 % Double Excitation Contribution (+/-): 0.1909 % / 0.3164 % ||T1||/||T2|| : 14.0042 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 | | 0.678326 | | 3 7 | 1 1 | 35 | | 0.678326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.015742 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.015742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3405 % Double Excitation Contribution (+/-): 0.2336 % / 0.4259 % ||T1||/||T2|| : 12.2731 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 | | 0.696780 | | 3 7 | 1 1 | 35 | | -0.696780 | +-----------------------------------------------------------------------------+ | 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | 0.016274 | | 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.016274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016242 ******************************************************************************* -------------------------- 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 0.8780063246 23.8917674364 2 1.4143206278 38.4856219983 3 1.4951652034 40.6855148078 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.039083035041557 @@ 6 2 -197.502768731830088 @@ 6 3 -197.421924156175209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9578 % Double Excitation Contribution : 3.0422 % ||T1||/||T2|| : 5.6454 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 | | 0.970205 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.055488 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.077151 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.051031 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.055325 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.047100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196934 Printed all double excitations greater than 0.034884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7270 % Double Excitation Contribution : 2.2730 % ||T1||/||T2|| : 6.5570 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 | | 0.953172 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.045198 | | 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.033663 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.040224 | | 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.039184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.030153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7213 % Double Excitation Contribution : 2.2787 % ||T1||/||T2|| : 6.5486 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 | | 0.957094 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.030412 | | 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.035090 | | 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.044270 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.045977 | | 2 5 6 6 | 2 6 1 1 | 34 22 | 790 | -0.032156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197708 Printed all double excitations greater than 0.030191 ******************************************************************************* -------------------------- 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 0.8193207373 22.2948513746 2 1.3926173330 37.8950453069 3 1.4514220303 39.4952025175 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.097768622274941 @@ 6 2 -197.524472026557447 @@ 6 3 -197.465667329292017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1467 % Double Excitation Contribution (+/-): 0.2258 % / 0.6274 % ||T1||/||T2|| : 10.7793 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 | | 0.977897 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.033786 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.024357 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.019173 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.026836 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.022724 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3237 % Double Excitation Contribution (+/-): 0.2063 % / 0.4700 % ||T1||/||T2|| : 12.1185 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 | | 0.949030 | | 5 2 | 2 1 | 8 | | 0.278699 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.023261 | | 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | 0.017405 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.023002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2557 % Double Excitation Contribution (+/-): 0.2592 % / 0.4850 % ||T1||/||T2|| : 11.5481 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 | | 0.965062 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 1 3 1 1 | 19 9 | (-) 307 | -0.017262 | | 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | 0.022204 | | 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.022846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017254 ******************************************************************************* -------------------------- 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 0.8780063246 23.8917674364 2 1.4143206278 38.4856219983 3 1.4951652034 40.6855148078 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.039083035041557 @@ 7 2 -197.502768731830088 @@ 7 3 -197.421924156175209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9578 % Double Excitation Contribution : 3.0422 % ||T1||/||T2|| : 5.6454 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 | | 0.970205 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.055488 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.077151 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.051031 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.055325 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.047100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196934 Printed all double excitations greater than 0.034884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7270 % Double Excitation Contribution : 2.2730 % ||T1||/||T2|| : 6.5570 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 | | 0.953172 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.045198 | | 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.033663 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.040224 | | 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.039184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.197714 Printed all double excitations greater than 0.030153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7213 % Double Excitation Contribution : 2.2787 % ||T1||/||T2|| : 6.5486 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 | | 0.957094 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.030412 | | 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.035090 | | 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.044270 | | 1 5 5 7 | 3 4 1 1 | 25 21 | 745 | -0.032156 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.045977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197708 Printed all double excitations greater than 0.030191 ******************************************************************************* -------------------------- 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 0.8193207373 22.2948513746 2 1.3926173330 37.8950453069 3 1.4514220303 39.4952025175 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.097768622274913 @@ 7 2 -197.524472026557447 @@ 7 3 -197.465667329292017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1467 % Double Excitation Contribution (+/-): 0.2258 % / 0.6274 % ||T1||/||T2|| : 10.7793 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 | | 0.977897 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.033786 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.024357 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.019173 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.026836 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020908 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.022724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3237 % Double Excitation Contribution (+/-): 0.2063 % / 0.4700 % ||T1||/||T2|| : 12.1185 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 | | 0.949030 | | 5 3 | 2 1 | 9 | | 0.278699 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.023261 | | 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | 0.017405 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.023002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2557 % Double Excitation Contribution (+/-): 0.2592 % / 0.4850 % ||T1||/||T2|| : 11.5481 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 | | 0.965062 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 2 1 1 | 20 9 | (-) 308 | -0.017262 | | 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | 0.022204 | | 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.022846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017254 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3362807823 36.3620497787 2 1.3427333233 36.5376323509 3 1.8711993015 50.9179231260 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.580808577333585 @@ 8 2 -197.574356036336127 @@ 8 3 -197.045890058120847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0731 % Double Excitation Contribution : 1.9269 % ||T1||/||T2|| : 7.1342 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 | | -0.696579 | | 3 6 | 1 1 | 10 | | 0.696583 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.034000 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.034000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198064 Printed all double excitations greater than 0.027763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9719 % Double Excitation Contribution : 2.0281 % ||T1||/||T2|| : 6.9503 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 | | 0.697170 | | 3 6 | 1 1 | 10 | | 0.697197 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.034534 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.034533 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029853 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2024 % Double Excitation Contribution : 3.7976 % ||T1||/||T2|| : 5.0332 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 | | 0.692311 | | 7 2 | 1 1 | 4 | | -0.691255 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.039490 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.039550 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.057471 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.057570 | | 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.042428 | | 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.042371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196166 Printed all double excitations greater than 0.038975 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2957322854 35.2586690515 2 1.3367982782 36.3761315581 3 1.8482093385 50.2923344111 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.621357074191963 @@ 8 2 -197.580291081444557 @@ 8 3 -197.068880021074477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3405 % Double Excitation Contribution (+/-): 0.2336 % / 0.4259 % ||T1||/||T2|| : 12.2731 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 | | 0.696779 | | 3 6 | 1 1 | 10 | | 0.696779 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.009661 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009661 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.005516 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005988 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005516 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005988 | | 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003299 | | 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003299 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.016045 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.016045 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.011610 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.012419 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.011610 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.012419 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012400 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012400 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007758 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.007729 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007759 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007729 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008177 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006774 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004711 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003958 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004635 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005604 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006773 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008177 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004635 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003959 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006341 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006341 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003732 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.003589 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003732 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003589 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.005212 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004185 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004443 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.003578 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.010094 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.006256 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.012380 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008749 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.007391 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.012380 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.010094 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.007391 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011656 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008749 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004186 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.004443 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004443 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005212 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.003578 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.006450 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003581 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.016198 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.003500 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011313 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004999 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004386 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006494 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004204 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005229 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006023 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003686 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003693 | | 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003502 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003437 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003608 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003821 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | 0.005462 | | 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.004093 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.006450 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003581 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.016198 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011313 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.003500 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004999 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006494 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004204 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004386 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006023 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.003686 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005229 | | 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003502 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003693 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003608 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003437 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003822 | | 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | 0.004093 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005604 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004711 | | 8 5 1 5 | 1 1 1 2 | 1 26 | (-) 1852 | 0.003550 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.006255 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.005885 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004443 | | 6 5 3 5 | 1 6 1 2 | 6 31 | (-) 1922 | 0.003549 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004186 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.007340 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011656 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.004898 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004186 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.005884 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.004898 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.007340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.003248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2279 % Double Excitation Contribution (+/-): 0.2744 % / 0.4977 % ||T1||/||T2|| : 11.3366 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 | | 0.700692 | | 3 6 | 1 1 | 10 | | -0.700692 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.010181 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.010181 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005934 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006678 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005934 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006678 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.017109 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.017109 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.012862 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.013735 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.012862 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.013735 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013090 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013091 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008589 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008627 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008589 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008627 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008691 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.007173 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.004919 | | 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.004339 | | 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.005101 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.006123 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007173 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008692 | | 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.005101 | | 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.004340 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006655 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006655 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004103 | | 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.004031 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004103 | | 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.004031 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005478 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004639 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004613 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003556 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004082 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.010794 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.007197 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.014813 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.010172 | | 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.006409 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.014813 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.010794 | | 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.006409 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.012989 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.010172 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.004639 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.004613 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004689 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005478 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004082 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.006850 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.003590 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.017228 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.004816 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.011968 | | 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003595 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005083 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004300 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006786 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004300 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.003742 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006181 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003742 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003745 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.007854 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.006227 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.006850 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003590 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.017227 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011968 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.004814 | | 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003595 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005083 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.006786 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004300 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004300 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006181 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003742 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.003742 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003745 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.006228 | | 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.006123 | | 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004920 | | 8 5 1 5 | 1 1 1 2 | 1 26 | (-) 1852 | -0.003619 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.007197 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.008171 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004689 | | 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003556 | | 6 5 3 5 | 1 6 1 2 | 6 31 | (-) 1922 | 0.003619 | | 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.004151 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.007804 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.012989 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.004042 | | 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004151 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008171 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.004041 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.007804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199226 Printed all double excitations greater than 0.003515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 50.2923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4362 % Double Excitation Contribution (+/-): 0.5669 % / 0.9968 % ||T1||/||T2|| : 7.9340 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 | | 0.696403 | | 7 2 | 1 1 | 4 | | 0.696399 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.028271 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.029579 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.028271 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.029579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025010 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 : -198.9170893596009080 Iter. 1: Coupled cluster CCSD energy : -198.9194511373460159 Iter. 2: Coupled cluster CCSD energy : -198.9237458009906163 Iter. 3: Coupled cluster CCSD energy : -198.9238224111029183 Iter. 4: Coupled cluster CCSD energy : -198.9238700726557454 Iter. 5: Coupled cluster CCSD energy : -198.9238653496687164 Iter. 6: Coupled cluster CCSD energy : -198.9238618593961121 Iter. 7: Coupled cluster CCSD energy : -198.9238613618478269 Iter. 8: Coupled cluster CCSD energy : -198.9238612921170670 Iter. 9: Coupled cluster CCSD energy : -198.9238612857090800 CCSD energy converged to within 0.10D-07 is -198.923861285709 Final 2-norm of the CC vector function: 3.74993037D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5483618762 Total RSTAR energy: -198.9170893596 Total CCSD energy: -198.9238612857 +--------------------------------------------+ ! 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 1.1756593212 31.9913174897 2 1.1759887125 32.0002806824 3 1.3220289400 35.9742374230 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.748201964489340 @@ 1 2 -197.747872573211396 @@ 1 3 -197.601832345710847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.0377 % Double Excitation Contribution : 74.9623 % ||T1||/||T2|| : 0.5779 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 | | 0.483234 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.554846 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.174461 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.554846 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.174461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.100075 Printed all double excitations greater than 0.173161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2896 % Double Excitation Contribution : 98.7104 % ||T1||/||T2|| : 0.1143 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 | | -0.079162 | | 7 7 | 1 1 | 34 | | 0.079162 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.641644 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.207916 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.641644 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.207916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.022712 Printed all double excitations greater than 0.198706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6420 % Double Excitation Contribution : 13.3580 % ||T1||/||T2|| : 2.5468 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 | | 0.915634 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.164821 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.164821 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.121479 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.074927 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.102082 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.102082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.186163 Printed all double excitations greater than 0.073097 -------------------------- 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 1.2140439159 33.0358154446 2 1.3800826053 37.5539580155 3 1.4424553518 39.2512067828 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.709817369761993 @@ 1 2 -197.543778680364568 @@ 1 3 -197.481405933936060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9722 % Double Excitation Contribution (+/-): 0.1895 % / 0.8383 % ||T1||/||T2|| : 9.8129 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 | | 0.947074 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.026831 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.020851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5522 % Double Excitation Contribution (+/-): 0.1285 % / 0.3193 % ||T1||/||T2|| : 14.9097 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 | | 0.291953 | | 3 3 | 1 1 | 18 | | 0.291953 | | 5 5 | 1 2 | 26 | | -0.224329 | | 6 6 | 1 1 | 32 | | 0.605457 | | 7 7 | 1 1 | 34 | | 0.605457 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.003784 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003564 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003126 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005253 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004803 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005253 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004803 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004649 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002883 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005208 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003369 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007451 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003745 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002883 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007451 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003745 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005208 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003369 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003410 | | 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.002749 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005554 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003460 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003410 | | 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.002749 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005554 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003460 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012282 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.005065 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.004238 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.006956 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.004257 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.005429 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004191 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004665 | | 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | -0.002892 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.004050 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004665 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.004050 | | 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.010072 | | 5 6 6 5 | 2 1 1 2 | 18 15 | (-) 798 | 0.002719 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.005204 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.005204 | | 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.005314 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003597 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.003597 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.005065 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.004238 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.006956 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.004257 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.005429 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004665 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.004050 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004191 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004665 | | 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | -0.002892 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.004050 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.005204 | | 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.010072 | | 5 7 7 5 | 2 1 1 2 | 19 15 | (-) 1092 | 0.002719 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.005204 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.003597 | | 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.005314 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003597 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005073 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005073 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.007444 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003325 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.006051 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008198 | | 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.002703 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.010867 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.008856 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006698 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007822 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008198 | | 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.002703 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.010867 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.008856 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006698 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007822 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.003869 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.010592 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.002995 | | 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.002680 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.010592 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.002995 | | 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.002680 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006369 | | 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002892 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003075 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.008587 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003158 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006638 | | 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002892 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003075 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006638 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.008587 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003158 | | 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.005964 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.003165 | | 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002722 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.003325 | | 1 6 6 1 | 4 1 1 2 | 21 3 | (-) 2152 | 0.002761 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003325 | | 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.006659 | | 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | -0.002755 | | 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002755 | | 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.005964 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.003165 | | 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002722 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003325 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.003325 | | 1 7 7 1 | 4 1 1 2 | 22 3 | (-) 2449 | 0.002761 | | 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.006659 | | 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002755 | | 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | 0.002755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.199552 Printed all double excitations greater than 0.002677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4879 % Double Excitation Contribution (+/-): 0.1222 % / 0.3898 % ||T1||/||T2|| : 13.9385 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 | | -0.248798 | | 3 3 | 1 1 | 18 | | 0.248798 | | 6 6 | 1 1 | 32 | | -0.659868 | | 7 7 | 1 1 | 34 | | 0.659868 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.017247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.014312 ******************************************************************************* -------------------------- 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 0.5204725653 14.1627789450 2 1.2722217943 34.6189160452 3 1.7180807010 46.7513540578 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.403388720414796 @@ 2 2 -197.651639491400687 @@ 2 3 -197.205780584741461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4145 % Double Excitation Contribution : 2.5855 % ||T1||/||T2|| : 6.1382 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 | | 0.972141 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.047738 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.066703 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.032989 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.033104 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.039683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3905 % Double Excitation Contribution : 4.6095 % ||T1||/||T2|| : 4.5491 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 | | 0.957320 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.055860 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.054739 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.077966 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.056726 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.073275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3561 % Double Excitation Contribution : 3.6439 % ||T1||/||T2|| : 5.1423 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 | | 0.977088 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.039548 | | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.050149 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.092679 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.060045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196322 Printed all double excitations greater than 0.038178 ******************************************************************************* -------------------------- 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 0.4502691199 12.2524460195 2 1.2436162456 33.8405194686 3 1.6888863069 45.9569341840 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.473592165808753 @@ 2 2 -197.680245040113959 @@ 2 3 -197.234974978810811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2290 % Double Excitation Contribution (+/-): 0.1636 % / 0.6074 % ||T1||/||T2|| : 11.3448 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 | | 0.977796 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.029267 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027686 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.017561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6947 % Double Excitation Contribution (+/-): 0.2730 % / 1.0323 % ||T1||/||T2|| : 8.6956 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 | | 0.963337 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.023555 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.025415 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.028498 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029905 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.024111 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.035266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7780 % Double Excitation Contribution (+/-): 0.1730 % / 1.0490 % ||T1||/||T2|| : 8.9908 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 | | 0.964621 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.031788 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.059383 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.023160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022109 ******************************************************************************* -------------------------- 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 0.5204725653 14.1627789450 2 1.2722217943 34.6189160452 3 1.7180807010 46.7513540578 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.403388720414824 @@ 3 2 -197.651639491400687 @@ 3 3 -197.205780584741461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4145 % Double Excitation Contribution : 2.5855 % ||T1||/||T2|| : 6.1382 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 | | 0.972141 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.047738 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.066703 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.039683 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.033104 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.032989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197398 Printed all double excitations greater than 0.032159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3905 % Double Excitation Contribution : 4.6095 % ||T1||/||T2|| : 4.5491 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 | | 0.957320 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.056726 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.054739 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.077966 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.055860 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.073275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195336 Printed all double excitations greater than 0.042940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3561 % Double Excitation Contribution : 3.6439 % ||T1||/||T2|| : 5.1423 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 | | 0.977088 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.039548 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.092679 | | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.050149 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.060045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196322 Printed all double excitations greater than 0.038178 ******************************************************************************* -------------------------- 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 0.4502691199 12.2524460195 2 1.2436162456 33.8405194686 3 1.6888863069 45.9569341840 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.473592165808753 @@ 3 2 -197.680245040113959 @@ 3 3 -197.234974978810840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2290 % Double Excitation Contribution (+/-): 0.1636 % / 0.6074 % ||T1||/||T2|| : 11.3448 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 | | 0.977796 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.029267 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019684 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.017561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6947 % Double Excitation Contribution (+/-): 0.2730 % / 1.0323 % ||T1||/||T2|| : 8.6956 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 | | 0.963337 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029905 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.028498 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.023555 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.025415 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.024111 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.035266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7780 % Double Excitation Contribution (+/-): 0.1730 % / 1.0490 % ||T1||/||T2|| : 8.9908 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 | | 0.964621 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.031788 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.059383 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.023160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022109 ******************************************************************************* -------------------------- 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 1.1759880737 32.0002632988 2 1.4900229577 40.5455871824 3 1.5034695533 40.9114876627 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.747873212044539 @@ 4 2 -197.433838328054861 @@ 4 3 -197.420391732414657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6850 % Double Excitation Contribution : 99.3150 % ||T1||/||T2|| : 0.0830 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 | | -0.057695 | | 7 6 | 1 1 | 10 | | -0.057695 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.935260 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.246103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.016553 Printed all double excitations greater than 0.199314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0614 % Double Excitation Contribution : 1.9386 % ||T1||/||T2|| : 7.1121 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 | | 0.676228 | | 7 6 | 1 1 | 10 | | -0.676228 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.029110 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.029110 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.027867 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.027867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.198052 Printed all double excitations greater than 0.027847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0796 % Double Excitation Contribution : 2.9204 % ||T1||/||T2|| : 5.7656 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 | | 0.679209 | | 7 6 | 1 1 | 10 | | 0.679209 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.072439 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.039403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.034178 ******************************************************************************* -------------------------- 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 1.1441697128 31.1344416555 2 1.4424554864 39.2512104461 3 1.4909467480 40.5707247971 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.779691572942625 @@ 4 2 -197.481405799310949 @@ 4 3 -197.432914537684923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5247 % Double Excitation Contribution (+/-): 0.1533 % / 97.3220 % ||T1||/||T2|| : 0.1609 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 | | 0.110722 | | 7 6 | 1 1 | 10 | | -0.110722 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.935787 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.201145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.031778 Printed all double excitations greater than 0.197459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4879 % Double Excitation Contribution (+/-): 0.1222 % / 0.3898 % ||T1||/||T2|| : 13.9387 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 | | 0.248799 | | 3 2 | 1 1 | 4 | | 0.248799 | | 6 7 | 1 1 | 12 | | 0.659867 | | 7 6 | 1 1 | 10 | | 0.659867 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005380 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.003787 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.005688 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.008461 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.003921 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004229 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004908 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004321 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004162 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003132 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005380 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004321 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004162 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004908 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007422 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003895 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005646 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.003787 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.005688 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.008461 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.003921 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.004229 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003132 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005646 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007422 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003895 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003552 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003552 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003520 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004036 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003520 | | 3 1 2 1 | 1 5 1 2 | 4 10 | (-) 650 | 0.003020 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.002879 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004164 | | 7 1 6 1 | 2 5 1 3 | 11 15 | (-) 722 | 0.003020 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004164 | | 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.002879 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004200 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.006573 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.003884 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005994 | | 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003353 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003103 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003714 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003337 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009500 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.003989 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003744 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004200 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.006573 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.003884 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.006594 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006053 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010523 | | 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003353 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003103 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006724 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.006594 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006053 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009500 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.003989 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006724 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010523 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.005994 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003714 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003337 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003744 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005331 | | 5 6 3 1 | 6 1 1 2 | 13 3 | (-) 1043 | -0.002959 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003126 | | 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.003103 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003856 | | 7 5 1 2 | 1 1 2 1 | 3 7 | (-) 1125 | 0.002959 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005331 | | 3 5 5 2 | 1 2 2 1 | 16 8 | (-) 1161 | -0.002984 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003126 | | 8 2 2 5 | 1 1 1 2 | 7 16 | (-) 1336 | 0.002984 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003856 | | 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.003103 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003302 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.002984 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003302 | | 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.002883 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005033 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.012057 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.012694 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007616 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009870 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003623 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007435 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003443 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007401 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005033 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006250 | | 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.002883 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011567 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.003816 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003623 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007435 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006250 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011567 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.012057 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.012694 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003443 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.003816 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007401 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.007616 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009870 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003079 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.010218 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004059 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.004258 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.010218 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004059 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003079 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.004258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199487 Printed all double excitations greater than 0.002862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1393 % Double Excitation Contribution (+/-): 0.1664 % / 0.6944 % ||T1||/||T2|| : 10.7322 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 | | -0.677818 | | 7 6 | 1 1 | 10 | | 0.677818 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.034895 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.019315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018555 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9785372859 26.6273540503 2 1.3418602291 36.5138742489 3 1.4524979828 39.5244806754 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.945323999813127 @@ 5 2 -197.582001056654121 @@ 5 3 -197.471363302863551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9411 % Double Excitation Contribution : 3.0589 % ||T1||/||T2|| : 5.6296 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 | | 0.952075 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.092731 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.059568 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5221 % Double Excitation Contribution : 2.4779 % ||T1||/||T2|| : 6.2734 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 | | -0.694538 | | 3 7 | 1 1 | 35 | | 0.694538 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.034739 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.034739 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045825 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7057 % Double Excitation Contribution : 4.2943 % ||T1||/||T2|| : 4.7209 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 | | 0.611721 | | 3 7 | 1 1 | 35 | | 0.611721 | | 5 1 | 2 3 | 14 | | -0.356696 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.047818 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.047818 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042354 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042354 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.069385 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.069385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.195659 Printed all double excitations greater than 0.041445 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7989838699 21.7414570607 2 1.2296492686 33.4604586919 3 1.2920652799 35.1588847562 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.124877415834334 @@ 5 2 -197.694212017091388 @@ 5 3 -197.631796005789568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4127 % Double Excitation Contribution (+/-): 0.1301 % / 0.4572 % ||T1||/||T2|| : 13.0109 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 | | 0.974711 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2490 % Double Excitation Contribution (+/-): 0.1677 % / 0.5833 % ||T1||/||T2|| : 11.4961 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 | | 0.676141 | | 3 7 | 1 1 | 35 | | 0.676141 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.032614 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.032614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.199248 Printed all double excitations greater than 0.017332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6203 % Double Excitation Contribution (+/-): 0.1919 % / 1.1878 % ||T1||/||T2|| : 8.4546 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 | | 0.693554 | | 3 7 | 1 1 | 35 | | -0.693554 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.056890 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.056890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023492 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8677052690 23.6114614558 2 1.4045921898 38.2208977347 3 1.4899146987 40.5426413060 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.056156016706410 @@ 6 2 -197.519269095920407 @@ 6 3 -197.433946587022120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7394 % Double Excitation Contribution : 5.2606 % ||T1||/||T2|| : 4.2437 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 | | 0.958145 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.075913 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.135160 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.059296 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.069550 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.046833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194668 Printed all double excitations greater than 0.045872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0277 % Double Excitation Contribution : 3.9723 % ||T1||/||T2|| : 4.9167 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 | | 0.944385 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.072721 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.072314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4662 % Double Excitation Contribution : 3.5338 % ||T1||/||T2|| : 5.2248 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 | | 0.946597 | | 5 2 | 2 1 | 8 | | 0.200821 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.068701 | | 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.042750 | | 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.048902 | | 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.039884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196434 Printed all double excitations greater than 0.037597 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8139115970 22.1476611801 2 1.3836736538 37.6516754147 3 1.4449938154 39.3202818911 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.109949688665552 @@ 6 2 -197.540187631912602 @@ 6 3 -197.478867470338486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8824 % Double Excitation Contribution (+/-): 0.1714 % / 0.9462 % ||T1||/||T2|| : 9.4062 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 | | 0.975660 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.051790 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.028401 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.023483 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.032959 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0091 % Double Excitation Contribution (+/-): 0.1847 % / 0.8061 % ||T1||/||T2|| : 9.9962 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 | | 0.949320 | | 5 2 | 2 1 | 8 | | 0.280561 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.038806 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.021695 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.021094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4163 % Double Excitation Contribution (+/-): 0.2512 % / 1.3325 % ||T1||/||T2|| : 7.8831 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 | | 0.960516 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.078128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025169 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8677052690 23.6114614558 2 1.4045921898 38.2208977347 3 1.4899146987 40.5426413060 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.056156016706410 @@ 7 2 -197.519269095920379 @@ 7 3 -197.433946587022120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7394 % Double Excitation Contribution : 5.2606 % ||T1||/||T2|| : 4.2437 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 | | 0.958145 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.075913 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.135160 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.059296 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.069550 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.046833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194668 Printed all double excitations greater than 0.045872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0277 % Double Excitation Contribution : 3.9723 % ||T1||/||T2|| : 4.9167 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 | | 0.944385 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.072721 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.072314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4662 % Double Excitation Contribution : 3.5338 % ||T1||/||T2|| : 5.2248 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 | | 0.946597 | | 5 3 | 2 1 | 9 | | 0.200821 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.068701 | | 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.042750 | | 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.048902 | | 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.039884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196434 Printed all double excitations greater than 0.037597 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8139115970 22.1476611801 2 1.3836736538 37.6516754147 3 1.4449938154 39.3202818911 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.109949688665552 @@ 7 2 -197.540187631912602 @@ 7 3 -197.478867470338486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8824 % Double Excitation Contribution (+/-): 0.1714 % / 0.9462 % ||T1||/||T2|| : 9.4062 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 | | 0.975660 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.051790 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.028401 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.023483 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.032959 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0091 % Double Excitation Contribution (+/-): 0.1847 % / 0.8061 % ||T1||/||T2|| : 9.9962 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 | | 0.949320 | | 5 3 | 2 1 | 9 | | 0.280561 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.038806 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.021695 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.021094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199007 Printed all double excitations greater than 0.019908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4163 % Double Excitation Contribution (+/-): 0.2512 % / 1.3325 % ||T1||/||T2|| : 7.8831 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 | | 0.960516 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.078128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025169 ******************************************************************************* -------------------------- 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 1.3300401827 36.1922344268 2 1.3418602289 36.5138742458 3 1.3863596538 37.7247651933 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.593821102985970 @@ 8 2 -197.582001056766813 @@ 8 3 -197.537501631886954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1575 % Double Excitation Contribution : 11.8425 % ||T1||/||T2|| : 2.7284 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 | | -0.660339 | | 3 6 | 1 1 | 10 | | 0.660340 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.214463 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.214463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.187784 Printed all double excitations greater than 0.068826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5221 % Double Excitation Contribution : 2.4779 % ||T1||/||T2|| : 6.2734 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 | | 0.694537 | | 3 6 | 1 1 | 10 | | 0.694538 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.034740 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.034739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197507 Printed all double excitations greater than 0.031483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5629 % Double Excitation Contribution : 88.4371 % ||T1||/||T2|| : 0.3616 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 | | -0.233385 | | 3 6 | 1 1 | 10 | | 0.233386 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.646007 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.646008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.068009 Printed all double excitations greater than 0.188082 ******************************************************************************* -------------------------- 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 1.2920642200 35.1588559156 2 1.3338635222 36.2962727865 3 1.3889748395 37.7959280161 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.631797065662255 @@ 8 2 -197.589997763497877 @@ 8 3 -197.534886446189347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6203 % Double Excitation Contribution (+/-): 0.1919 % / 1.1878 % ||T1||/||T2|| : 8.4546 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 | | 0.693555 | | 3 6 | 1 1 | 10 | | 0.693555 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.056886 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.056886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198616 Printed all double excitations greater than 0.023492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1095 % Double Excitation Contribution (+/-): 0.2345 % / 0.6560 % ||T1||/||T2|| : 10.5497 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 | | 0.698901 | | 3 6 | 1 1 | 10 | | -0.698901 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009930 | | 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009930 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005316 | | 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006148 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005316 | | 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006148 | | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.017412 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.017412 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.011902 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.014300 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.011902 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.014300 | | 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.012644 | | 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012644 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007246 | | 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007599 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007246 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007599 | | 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008537 | | 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006134 | | 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006134 | | 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008537 | | 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006435 | | 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006435 | | 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.004931 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.003927 | | 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.003819 | | 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.003941 | | 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.008514 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005746 | | 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.015665 | | 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.004096 | | 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.009075 | | 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.015665 | | 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008514 | | 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.004096 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010826 | | 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.009075 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.003927 | | 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.003819 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004181 | | 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.004931 | | 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.003941 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.005179 | | 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.005072 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.016253 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.016800 | | 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.005569 | | 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.010043 | | 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.005038 | | 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.004144 | | 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005901 | | 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004850 | | 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005746 | | 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004850 | | 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004191 | | 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.010086 | | 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004191 | | 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.004022 | | 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003951 | | 5 5 2 7 | 3 2 1 1 | 9 19 | (-) 891 | -0.003888 | | 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003951 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.006711 | | 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.008759 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.013477 | | 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.011685 | | 1 5 6 7 | 1 4 1 1 | 18 21 | (-) 946 | -0.004777 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005179 | | 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.005072 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.016253 | | 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010043 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.016800 | | 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | 0.005038 | | 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | 0.005569 | | 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.004144 | | 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005901 | | 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005746 | | 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004850 | | 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004850 | | 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.010086 | | 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004191 | | 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004191 | | 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.004022 | | 5 5 3 6 | 1 4 1 1 | 8 20 | (-) 1442 | 0.003888 | | 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003951 | | 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003951 | | 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.008759 | | 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.011685 | | 3 5 5 6 | 2 6 2 1 | 17 22 | (-) 1497 | 0.004777 | | 8 5 1 5 | 1 1 1 2 | 1 26 | (-) 1852 | -0.004094 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.005746 | | 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010610 | | 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004181 | | 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004096 | | 6 5 3 5 | 1 6 1 2 | 6 31 | (-) 1922 | 0.004094 | | 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.011318 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010826 | | 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.004715 | | 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010610 | | 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.004715 | | 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011318 | | 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.003775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1870 % Double Excitation Contribution (+/-): 0.1349 % / 87.6781 % ||T1||/||T2|| : 0.3725 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 | | 0.223964 | | 3 6 | 1 1 | 10 | | 0.223964 | | 6 3 | 1 1 | 6 | | 0.101531 | | 7 2 | 1 1 | 4 | | 0.101531 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.643545 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.643545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.069820 Printed all double excitations greater than 0.187417 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 : -198.9238612857090800 Iter. 1: Coupled cluster CC3 energy : -198.9284296529027074 Iter. 2: Coupled cluster CC3 energy : -198.9283178914399173 Iter. 3: Coupled cluster CC3 energy : -198.9284260517378868 Iter. 4: Coupled cluster CC3 energy : -198.9284230837292569 Iter. 5: Coupled cluster CC3 energy : -198.9284215706477994 Iter. 6: Coupled cluster CC3 energy : -198.9284214879449735 Iter. 7: Coupled cluster CC3 energy : -198.9284215418365989 Iter. 8: Coupled cluster CC3 energy : -198.9284215371288838 CC3 energy converged to within 0.10D-07 is -198.928421537129 Final 2-norm of the CC vector function: 5.38800350D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.5483618762 Total RSTAR energy: -198.9238612857 Total CC3 energy: -198.9284215371 +--------------------------------------------+ ! 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= 1.322029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0399308632 28.2979582704 2 1.0575386944 28.7770917296 3 1.3084624908 35.6050755621 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.888490673926412 @@ 1 2 -197.870882842750973 @@ 1 3 -197.619959046306860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6188 % Double Excitation Contribution : 99.3812 % ||T1||/||T2|| : 0.0789 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 | | -0.054106 | | 7 7 | 1 1 | 34 | | 0.054106 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.653189 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.209528 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.653189 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.209528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.015733 Printed all double excitations greater than 0.199380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6369 % Double Excitation Contribution : 91.3631 % ||T1||/||T2|| : 0.3075 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 | | 0.279889 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.619599 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.197049 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.619599 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.197049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.058777 Printed all double excitations greater than 0.191168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7450 % Double Excitation Contribution : 10.2550 % ||T1||/||T2|| : 2.9583 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 | | 0.930472 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.094495 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.094495 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.152995 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.088093 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.092735 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.092735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.189468 Printed all double excitations greater than 0.064047 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= 1.308462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.040297 28.307932 2 1.057863 28.785907 3 1.308485 35.605692 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.619936400646225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.3079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6198 % Double Excitation Contribution : 99.3802 % ||T1||/||T2|| : 0.0790 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 | | -0.054148 | | 7 7 | 1 1 | 34 | | 0.054148 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.653145 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.209554 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.653145 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.209554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.015745 Printed all double excitations greater than 0.199379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.7859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6550 % Double Excitation Contribution : 91.3450 % ||T1||/||T2|| : 0.3078 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 | | 0.280190 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.619507 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.197044 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.619507 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.197044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.058839 Printed all double excitations greater than 0.191149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7444 % Double Excitation Contribution : 10.2556 % ||T1||/||T2|| : 2.9582 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 | | 0.930472 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.094580 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.094580 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.152948 | | 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.088073 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.092725 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.092725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.189467 Printed all double excitations greater than 0.064049 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= 1.057863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046670 28.481343 2 1.063507 28.939494 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= 1.063507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046535 28.477653 2 1.063388 28.936252 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= 1.063388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046537 28.477729 2 1.063390 28.936316 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.865031460204108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6393 % Double Excitation Contribution : 99.3607 % ||T1||/||T2|| : 0.0802 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 | | -0.055037 | | 7 7 | 1 1 | 34 | | 0.055037 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.652391 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.209886 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.652391 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.209886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.015991 Printed all double excitations greater than 0.199360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9783 % Double Excitation Contribution : 91.0217 % ||T1||/||T2|| : 0.3141 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 | | 0.285484 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.617883 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.196870 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.617883 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.196870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.059928 Printed all double excitations greater than 0.190811 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046945 28.488810 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046935 28.488554 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.881486409293444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6406 % Double Excitation Contribution : 99.3594 % ||T1||/||T2|| : 0.0803 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 | | -0.055094 | | 7 7 | 1 1 | 34 | | 0.055094 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.652349 | | 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.209909 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.652349 | | 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.209909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.016007 Printed all double excitations greater than 0.199358 -------------------------- 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= 1.442455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2145520761 33.0496431855 2 1.3795644916 37.5398594230 3 1.4418603700 39.2350165055 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.713869461038996 @@ 1 2 -197.548857045542377 @@ 1 3 -197.486561167116491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8671 % Double Excitation Contribution (+/-): 0.2075 % / 0.9254 % ||T1||/||T2|| : 9.3419 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 | | 0.946187 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.028692 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5112 % Double Excitation Contribution (+/-): 0.1364 % / 0.3524 % ||T1||/||T2|| : 14.2681 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 | | 0.296639 | | 3 3 | 1 1 | 18 | | 0.296639 | | 5 5 | 1 2 | 26 | | -0.222384 | | 6 6 | 1 1 | 32 | | 0.603234 | | 7 7 | 1 1 | 34 | | 0.603234 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004021 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003675 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003357 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005240 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004739 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005240 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004739 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004187 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002810 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005476 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003382 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007474 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003944 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002810 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007474 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003944 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005476 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003382 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003500 | | 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.002814 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005672 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003502 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003500 | | 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.002814 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005672 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003502 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012460 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.005142 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.004507 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007316 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003001 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.004860 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.005592 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004299 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004714 | | 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | -0.003238 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.004189 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004714 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.004189 | | 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.010882 | | 5 6 6 5 | 2 1 1 2 | 18 15 | (-) 798 | 0.002913 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.005262 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.005262 | | 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.006544 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003714 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.003714 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.005142 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.004507 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007316 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003001 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.004860 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.005592 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004714 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.004189 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004299 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004714 | | 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | -0.003238 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.004189 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.005262 | | 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.010882 | | 5 7 7 5 | 2 1 1 2 | 19 15 | (-) 1092 | 0.002913 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.005262 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.003714 | | 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.006544 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003714 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005025 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005025 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.007953 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003476 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.006297 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008358 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011689 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009727 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006921 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.008128 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008358 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011689 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009727 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006921 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.008128 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.004021 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.011897 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.003159 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.011897 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.003159 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006361 | | 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002887 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003100 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009089 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003212 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007065 | | 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002887 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003100 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007065 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009089 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003212 | | 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006161 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.003376 | | 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002839 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.003357 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003357 | | 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.007123 | | 1 5 6 2 | 1 1 1 1 | 18 7 | (-) 2099 | 0.002883 | | 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | -0.002800 | | 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002800 | | 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006161 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.003376 | | 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002839 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003357 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.003357 | | 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.007123 | | 1 5 7 3 | 1 1 1 1 | 19 8 | (-) 2394 | 0.002883 | | 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002800 | | 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | 0.002800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.002797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4422 % Double Excitation Contribution (+/-): 0.1371 % / 0.4207 % ||T1||/||T2|| : 13.3516 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 | | -0.256008 | | 3 3 | 1 1 | 18 | | 0.256008 | | 6 6 | 1 1 | 32 | | -0.656929 | | 7 7 | 1 1 | 34 | | 0.656929 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.017524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014938 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= 1.441860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.214552 33.049635 2 1.379564 37.539856 3 1.441860 39.235011 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.486561353909281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8671 % Double Excitation Contribution (+/-): 0.2075 % / 0.9254 % ||T1||/||T2|| : 9.3419 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 | | 0.946187 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.028692 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5112 % Double Excitation Contribution (+/-): 0.1364 % / 0.3524 % ||T1||/||T2|| : 14.2681 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 | | 0.296639 | | 3 3 | 1 1 | 18 | | 0.296639 | | 5 5 | 1 2 | 26 | | -0.222385 | | 6 6 | 1 1 | 32 | | 0.603234 | | 7 7 | 1 1 | 34 | | 0.603234 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004021 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003675 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003357 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005240 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004739 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005240 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004739 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004187 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002810 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005476 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003382 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007474 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003944 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002810 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007474 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003944 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005476 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003382 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003500 | | 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.002814 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005672 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003502 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003500 | | 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.002814 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005672 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003502 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012460 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.005142 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.004507 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007316 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003001 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.004860 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.005592 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004299 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004714 | | 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | -0.003238 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.004189 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004714 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.004189 | | 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.010882 | | 5 6 6 5 | 2 1 1 2 | 18 15 | (-) 798 | 0.002913 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.005262 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.005262 | | 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.006544 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003714 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.003714 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.005142 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.004507 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007316 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003001 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.004860 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.005592 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004714 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.004189 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004299 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004714 | | 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | -0.003238 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.004189 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.005262 | | 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.010882 | | 5 7 7 5 | 2 1 1 2 | 19 15 | (-) 1092 | 0.002913 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.005262 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.003714 | | 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.006544 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003714 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005025 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005025 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.007953 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003476 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.006297 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008358 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011689 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009727 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006921 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.008128 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008358 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011689 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009727 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006921 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.008128 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.004021 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.011897 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.003159 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.011897 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.003159 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006361 | | 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002887 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003100 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009089 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003212 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007065 | | 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002887 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003100 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007065 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009089 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003212 | | 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006161 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.003376 | | 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002839 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.003357 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003357 | | 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.007123 | | 1 5 6 2 | 1 1 1 1 | 18 7 | (-) 2099 | 0.002883 | | 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | -0.002800 | | 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002800 | | 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006161 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.003376 | | 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002839 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003357 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.003357 | | 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.007123 | | 1 5 7 3 | 1 1 1 1 | 19 8 | (-) 2394 | 0.002883 | | 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002800 | | 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | 0.002800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.002797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4422 % Double Excitation Contribution (+/-): 0.1371 % / 0.4207 % ||T1||/||T2|| : 13.3516 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 | | -0.256008 | | 3 3 | 1 1 | 18 | | 0.256008 | | 6 6 | 1 1 | 32 | | -0.656929 | | 7 7 | 1 1 | 34 | | 0.656929 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.017524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.014938 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= 1.379564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.214562 33.049907 2 1.379573 37.540082 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.548848881845856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8682 % Double Excitation Contribution (+/-): 0.2073 % / 0.9245 % ||T1||/||T2|| : 9.3464 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 | | 0.946187 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.028675 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5117 % Double Excitation Contribution (+/-): 0.1363 % / 0.3520 % ||T1||/||T2|| : 14.2751 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 | | 0.296600 | | 3 3 | 1 1 | 18 | | 0.296600 | | 5 5 | 1 2 | 26 | | -0.222453 | | 6 6 | 1 1 | 32 | | 0.603242 | | 7 7 | 1 1 | 34 | | 0.603242 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.004020 | | 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003674 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.003354 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | -0.005240 | | 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | 0.004738 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | -0.005240 | | 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | 0.004738 | | 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004192 | | 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.002811 | | 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.005470 | | 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003380 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007471 | | 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003940 | | 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.002811 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007471 | | 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003940 | | 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.005470 | | 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003380 | | 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003502 | | 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.002814 | | 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.005669 | | 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.003501 | | 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003502 | | 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.002814 | | 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.005669 | | 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.003501 | | 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012455 | | 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.005141 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.004503 | | 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.007314 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.002991 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.004854 | | 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.005591 | | 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004297 | | 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004713 | | 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | -0.003237 | | 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.004189 | | 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004713 | | 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.004189 | | 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.010878 | | 5 6 6 5 | 2 1 1 2 | 18 15 | (-) 798 | 0.002913 | | 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.005261 | | 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.005261 | | 5 5 6 6 | 2 1 1 1 | 18 17 | (-) 800 | 0.006539 | | 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003714 | | 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.003714 | | 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.005141 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.004503 | | 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.007314 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.002991 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.004854 | | 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.005591 | | 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004713 | | 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.004189 | | 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004297 | | 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004713 | | 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | -0.003237 | | 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.004189 | | 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.005261 | | 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.010878 | | 5 7 7 5 | 2 1 1 2 | 19 15 | (-) 1092 | 0.002913 | | 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.005261 | | 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.003714 | | 5 5 7 7 | 2 1 1 1 | 19 18 | (-) 1095 | 0.006539 | | 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003714 | | 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.005023 | | 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.005023 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.007950 | | 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.003475 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.006297 | | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.008355 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.011678 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009717 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006919 | | 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.008125 | | 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.008355 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.011678 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009717 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006919 | | 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.008125 | | 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.004020 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.011880 | | 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.003159 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.011880 | | 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.003159 | | 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006358 | | 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | -0.002887 | | 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003099 | | 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009078 | | 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003211 | | 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007056 | | 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | -0.002887 | | 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003099 | | 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007056 | | 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009078 | | 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003211 | | 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.006158 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.003376 | | 5 6 2 1 | 2 1 1 3 | 8 5 | (-) 1972 | -0.002838 | | 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.003356 | | 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.003356 | | 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.007122 | | 1 5 6 2 | 1 1 1 1 | 18 7 | (-) 2099 | 0.002882 | | 1 2 6 5 | 3 1 1 2 | 20 16 | (-) 2145 | -0.002800 | | 4 2 7 5 | 1 1 1 2 | 23 16 | (-) 2208 | 0.002800 | | 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.006158 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.003376 | | 5 7 3 1 | 2 1 1 3 | 9 5 | (-) 2256 | -0.002838 | | 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.003356 | | 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.003356 | | 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.007122 | | 1 5 7 3 | 1 1 1 1 | 19 8 | (-) 2394 | 0.002882 | | 4 3 6 5 | 1 1 1 2 | 18 16 | (-) 2384 | 0.002800 | | 1 3 7 5 | 3 1 1 2 | 21 16 | (-) 2441 | 0.002800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.002795 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.214562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.214583 33.050478 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.713838798348576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.0505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8713 % Double Excitation Contribution (+/-): 0.2067 % / 0.9220 % ||T1||/||T2|| : 9.3596 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 | | 0.946225 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.028622 | | 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021248 ******************************************************************************* -------------------------- 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= 1.718081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5204092153 14.1610551046 2 1.2729858688 34.6397075695 3 1.7069787352 46.4492542012 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.408012321804449 @@ 2 2 -197.655435668338725 @@ 2 3 -197.221442801948285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1491 % Double Excitation Contribution : 2.8509 % ||T1||/||T2|| : 5.8375 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 | | 0.970175 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.049621 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.073934 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034544 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034846 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4270 % Double Excitation Contribution : 5.5730 % ||T1||/||T2|| : 4.1163 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 | | 0.950502 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.068400 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.059213 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.088053 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.064452 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.082346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194347 Printed all double excitations greater than 0.047214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.2027 % Double Excitation Contribution : 37.7973 % ||T1||/||T2|| : 1.2828 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 | | 0.782941 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.311132 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.485857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.157737 Printed all double excitations greater than 0.122959 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= 1.706979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520410 14.161082 2 1.272984 34.639652 3 1.707068 46.451677 Converged root to diff. -0.000089 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.221353753753732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1494 % Double Excitation Contribution : 2.8506 % ||T1||/||T2|| : 5.8378 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 | | 0.970179 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.049622 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.073920 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034543 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034846 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4294 % Double Excitation Contribution : 5.5706 % ||T1||/||T2|| : 4.1172 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 | | 0.950520 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.068369 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.059203 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.088038 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.064438 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.082325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.5633 % Double Excitation Contribution : 37.4367 % ||T1||/||T2|| : 1.2927 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 | | 0.785234 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.309374 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.483420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.158194 Printed all double excitations greater than 0.122371 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= 1.272984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520502 14.163582 2 1.272896 34.637256 Converged root to diff. 0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.655525744796932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1712 % Double Excitation Contribution : 2.8288 % ||T1||/||T2|| : 5.8609 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 | | 0.970363 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.049498 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.073366 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034387 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034678 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5251 % Double Excitation Contribution : 5.4749 % ||T1||/||T2|| : 4.1551 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 | | 0.951236 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.067092 | | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.058818 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.087052 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.063657 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.081476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194448 Printed all double excitations greater than 0.046797 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520666 14.168031 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520666 14.168031 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 -198.407755969246210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2013 % Double Excitation Contribution : 2.7987 % ||T1||/||T2|| : 5.8933 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 | | 0.970613 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.049322 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.072593 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.034186 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.034454 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033459 ******************************************************************************* -------------------------- 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= 1.688886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4504818767 12.2582354254 2 1.2444860687 33.8641885581 3 1.6744044023 45.5628615126 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.477939660468422 @@ 2 2 -197.683935468475823 @@ 2 3 -197.254017134874459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1521 % Double Excitation Contribution (+/-): 0.1746 % / 0.6733 % ||T1||/||T2|| : 10.8141 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 | | 0.976668 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.032758 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029255 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4249 % Double Excitation Contribution (+/-): 0.3207 % / 1.2544 % ||T1||/||T2|| : 7.9050 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 | | 0.959282 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.025404 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.033206 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.031551 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034108 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.026672 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.039822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0369 % Double Excitation Contribution (+/-): 0.4021 % / 18.5610 % ||T1||/||T2|| : 2.0672 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 | | 0.869684 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.260963 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.313566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.180041 Printed all double excitations greater than 0.087093 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= 1.674404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450477 12.258097 2 1.244461 33.863513 3 1.674541 45.566584 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= 1.674541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450477 12.258099 2 1.244461 33.863519 3 1.674541 45.566572 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.253880789955844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1522 % Double Excitation Contribution (+/-): 0.1746 % / 0.6733 % ||T1||/||T2|| : 10.8143 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 | | 0.976672 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.032754 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029254 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4250 % Double Excitation Contribution (+/-): 0.3207 % / 1.2543 % ||T1||/||T2|| : 7.9051 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 | | 0.959290 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.025404 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.033201 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.031551 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.034107 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.026671 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.039822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3033 % Double Excitation Contribution (+/-): 0.3991 % / 18.2976 % ||T1||/||T2|| : 2.0853 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 | | 0.871169 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.258866 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.311401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.180337 Printed all double excitations greater than 0.086479 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= 1.244461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450555 12.260216 2 1.244389 33.861538 Converged root to diff. 0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.684032875690860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1590 % Double Excitation Contribution (+/-): 0.1736 % / 0.6674 % ||T1||/||T2|| : 10.8587 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 | | 0.976791 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.032460 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029110 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4522 % Double Excitation Contribution (+/-): 0.3159 % / 1.2319 % ||T1||/||T2|| : 7.9753 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 | | 0.959730 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.025238 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.032400 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.031266 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.033686 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.026427 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.039390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024882 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450702 12.264237 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450702 12.264238 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 -198.477719060876325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1688 % Double Excitation Contribution (+/-): 0.1723 % / 0.6588 % ||T1||/||T2|| : 10.9230 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 | | 0.976960 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.032014 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.028906 | | 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018234 ******************************************************************************* -------------------------- 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= 1.718081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5204092153 14.1610551046 2 1.2729858688 34.6397075695 3 1.7069787352 46.4492542012 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.408012321804449 @@ 3 2 -197.655435668338725 @@ 3 3 -197.221442801948285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1491 % Double Excitation Contribution : 2.8509 % ||T1||/||T2|| : 5.8375 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 | | 0.970175 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.049621 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.073934 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042530 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034846 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4270 % Double Excitation Contribution : 5.5730 % ||T1||/||T2|| : 4.1163 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 | | 0.950502 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.064452 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.059213 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.088053 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.068400 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.082346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194347 Printed all double excitations greater than 0.047214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.2027 % Double Excitation Contribution : 37.7973 % ||T1||/||T2|| : 1.2828 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 | | 0.782941 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.311132 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.485857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.157737 Printed all double excitations greater than 0.122959 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= 1.706979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520410 14.161082 2 1.272984 34.639652 3 1.707068 46.451677 Converged root to diff. -0.000089 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.221353753753760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1494 % Double Excitation Contribution : 2.8506 % ||T1||/||T2|| : 5.8378 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 | | 0.970179 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.049622 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.073920 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042529 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034846 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4294 % Double Excitation Contribution : 5.5706 % ||T1||/||T2|| : 4.1172 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 | | 0.950520 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.064438 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.059203 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.088038 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.068369 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.082325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.5633 % Double Excitation Contribution : 37.4367 % ||T1||/||T2|| : 1.2927 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 | | 0.785234 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.309374 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.483420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.158194 Printed all double excitations greater than 0.122371 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= 1.272984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520502 14.163582 2 1.272896 34.637256 Converged root to diff. 0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.655525744796932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1712 % Double Excitation Contribution : 2.8288 % ||T1||/||T2|| : 5.8609 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 | | 0.970363 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.049498 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.073366 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042309 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034678 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5251 % Double Excitation Contribution : 5.4749 % ||T1||/||T2|| : 4.1551 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 | | 0.951236 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.063657 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.058818 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.087052 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.067092 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.081476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194448 Printed all double excitations greater than 0.046797 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520666 14.168031 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520666 14.168031 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 -198.407755969246210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2013 % Double Excitation Contribution : 2.7987 % ||T1||/||T2|| : 5.8933 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 | | 0.970613 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.049322 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.072593 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042005 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.034454 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.034186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.197181 Printed all double excitations greater than 0.033459 ******************************************************************************* -------------------------- 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= 1.688886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4504818767 12.2582354254 2 1.2444860687 33.8641885581 3 1.6744044023 45.5628615126 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.477939660468422 @@ 3 2 -197.683935468475823 @@ 3 3 -197.254017134874459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1521 % Double Excitation Contribution (+/-): 0.1746 % / 0.6733 % ||T1||/||T2|| : 10.8141 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 | | 0.976668 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.032758 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021011 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4249 % Double Excitation Contribution (+/-): 0.3207 % / 1.2544 % ||T1||/||T2|| : 7.9050 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 | | 0.959282 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034108 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.031551 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.025404 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.033206 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.026672 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.039822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0369 % Double Excitation Contribution (+/-): 0.4021 % / 18.5610 % ||T1||/||T2|| : 2.0672 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 | | 0.869684 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.260963 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.313566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.180041 Printed all double excitations greater than 0.087093 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= 1.674404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450477 12.258097 2 1.244461 33.863513 3 1.674541 45.566584 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= 1.674541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450477 12.258099 2 1.244461 33.863519 3 1.674541 45.566572 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.253880789955872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1522 % Double Excitation Contribution (+/-): 0.1746 % / 0.6733 % ||T1||/||T2|| : 10.8143 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 | | 0.976672 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.032754 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021011 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199150 Printed all double excitations greater than 0.018415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4250 % Double Excitation Contribution (+/-): 0.3207 % / 1.2543 % ||T1||/||T2|| : 7.9051 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 | | 0.959290 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.034107 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.031551 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.025404 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.033201 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.026671 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.039822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3033 % Double Excitation Contribution (+/-): 0.3991 % / 18.2976 % ||T1||/||T2|| : 2.0853 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 | | 0.871169 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.258866 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.311401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.180337 Printed all double excitations greater than 0.086479 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= 1.244461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450555 12.260216 2 1.244389 33.861538 Converged root to diff. 0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.684032875690860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1590 % Double Excitation Contribution (+/-): 0.1736 % / 0.6674 % ||T1||/||T2|| : 10.8587 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 | | 0.976791 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.032460 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020909 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4522 % Double Excitation Contribution (+/-): 0.3159 % / 1.2319 % ||T1||/||T2|| : 7.9753 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 | | 0.959730 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.033686 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.031266 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.025238 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.032400 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.026427 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.039390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024882 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450702 12.264237 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450702 12.264238 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 -198.477719060876325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1688 % Double Excitation Contribution (+/-): 0.1723 % / 0.6588 % ||T1||/||T2|| : 10.9230 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 | | 0.976960 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.032014 | | 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020758 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.028906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018234 ******************************************************************************* -------------------------- 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= 1.503470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0348183968 28.1588409820 2 1.4898643075 40.5412700930 3 1.5026107302 40.8881178983 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.893603140359971 @@ 4 2 -197.438557229595972 @@ 4 3 -197.425810806899847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3187 % Double Excitation Contribution : 99.6813 % ||T1||/||T2|| : 0.0565 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 | | -0.038804 | | 7 6 | 1 1 | 10 | | -0.038804 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.950500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.011291 Printed all double excitations greater than 0.199681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8929 % Double Excitation Contribution : 2.1071 % ||T1||/||T2|| : 6.8161 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 | | 0.673147 | | 7 6 | 1 1 | 10 | | -0.673147 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.031713 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.031713 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.031980 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.031980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9783 % Double Excitation Contribution : 3.0217 % ||T1||/||T2|| : 5.6651 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 | | 0.676655 | | 7 6 | 1 1 | 10 | | 0.676655 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.056305 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.037173 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.036846 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.036846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196955 Printed all double excitations greater than 0.034766 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= 1.502611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.034844 28.159529 2 1.489864 40.541263 3 1.502611 40.888114 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.425810955959122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3188 % Double Excitation Contribution : 99.6812 % ||T1||/||T2|| : 0.0565 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 | | -0.038806 | | 7 6 | 1 1 | 10 | | -0.038806 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.950500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.011292 Printed all double excitations greater than 0.199681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8929 % Double Excitation Contribution : 2.1071 % ||T1||/||T2|| : 6.8161 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 | | 0.673147 | | 7 6 | 1 1 | 10 | | -0.673147 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.031713 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.031713 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.031980 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.031980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9783 % Double Excitation Contribution : 3.0217 % ||T1||/||T2|| : 5.6651 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 | | 0.676655 | | 7 6 | 1 1 | 10 | | 0.676655 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.056308 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.037174 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.036846 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.036846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196955 Printed all double excitations greater than 0.034766 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= 1.489864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.035217 28.169684 2 1.489864 40.541272 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.438557176472642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3193 % Double Excitation Contribution : 99.6807 % ||T1||/||T2|| : 0.0566 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 | | -0.038840 | | 7 6 | 1 1 | 10 | | -0.038840 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.950441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.011301 Printed all double excitations greater than 0.199680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8935 % Double Excitation Contribution : 2.1065 % ||T1||/||T2|| : 6.8170 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 | | 0.673153 | | 7 6 | 1 1 | 10 | | -0.673153 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.031703 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.031703 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.031971 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.031971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029028 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.035217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.047215 28.496167 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.047215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046928 28.488356 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046935 28.488543 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.881486804697801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3388 % Double Excitation Contribution : 99.6612 % ||T1||/||T2|| : 0.0583 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 | | -0.040069 | | 7 6 | 1 1 | 10 | | -0.040069 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.948709 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.200457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.011642 Printed all double excitations greater than 0.199661 ******************************************************************************* -------------------------- 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= 1.490947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9952957931 27.0833762275 2 1.4418571077 39.2349277336 3 1.4899463176 40.5435017006 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.933125744070907 @@ 4 2 -197.486564429423908 @@ 4 3 -197.438475219522644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1301 % Double Excitation Contribution (+/-): 0.1496 % / 98.7203 % ||T1||/||T2|| : 0.1069 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 | | 0.072986 | | 7 6 | 1 1 | 10 | | -0.072986 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.955330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.021261 Printed all double excitations greater than 0.198867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4417 % Double Excitation Contribution (+/-): 0.1373 % / 0.4211 % ||T1||/||T2|| : 13.3455 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 | | 0.256081 | | 3 2 | 1 1 | 4 | | 0.256081 | | 6 7 | 1 1 | 12 | | 0.656899 | | 7 6 | 1 1 | 10 | | 0.656899 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005453 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004011 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.006021 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.009832 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.004624 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004408 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004956 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004428 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004202 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003177 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005453 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004428 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004202 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004956 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.008053 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003927 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005703 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004011 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.006021 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.009832 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.004624 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.004408 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003177 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005703 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.008053 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003927 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003064 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003673 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003064 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003673 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003571 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004102 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003571 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003007 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004469 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003007 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004469 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004037 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.006535 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004050 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006193 | | 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003372 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003151 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003766 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003361 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009755 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.003999 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003798 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004037 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.006535 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004050 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007013 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006189 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010742 | | 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003372 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003151 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006788 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007013 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006189 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009755 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.003999 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006788 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010742 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006193 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003766 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003361 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003798 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005532 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003182 | | 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.003118 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003896 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005532 | | 3 5 5 2 | 1 2 2 1 | 16 8 | (-) 1161 | -0.003164 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003182 | | 8 2 2 5 | 1 1 1 2 | 7 16 | (-) 1336 | 0.003164 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003896 | | 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.003118 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003390 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003057 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003390 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005096 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013176 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.013754 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007913 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010204 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003702 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007623 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003455 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007628 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005096 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006262 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011972 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.003868 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003702 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007623 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006262 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011972 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013176 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.013754 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003455 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.003868 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007628 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.007913 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010204 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003074 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003457 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011597 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004247 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005042 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011597 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004247 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003074 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003457 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.002989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0725 % Double Excitation Contribution (+/-): 0.1945 % / 0.7330 % ||T1||/||T2|| : 10.3351 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 | | -0.675076 | | 7 6 | 1 1 | 10 | | 0.675076 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.027291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019261 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= 1.489946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.995328 27.084249 2 1.441857 39.234919 3 1.489946 40.543489 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.438475691647142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1303 % Double Excitation Contribution (+/-): 0.1496 % / 98.7201 % ||T1||/||T2|| : 0.1069 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 | | 0.072992 | | 7 6 | 1 1 | 10 | | -0.072992 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.955329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.021263 Printed all double excitations greater than 0.198867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4417 % Double Excitation Contribution (+/-): 0.1373 % / 0.4211 % ||T1||/||T2|| : 13.3455 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 | | 0.256081 | | 3 2 | 1 1 | 4 | | 0.256081 | | 6 7 | 1 1 | 12 | | 0.656899 | | 7 6 | 1 1 | 10 | | 0.656899 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005453 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004011 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.006021 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.009832 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.004624 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004408 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004956 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004428 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004202 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003177 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005453 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004428 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004202 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004956 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.008053 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003927 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005703 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004011 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.006021 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.009832 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.004624 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.004408 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003177 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005703 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.008053 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003927 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003064 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003673 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003064 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003673 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003571 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004102 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003571 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003007 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004469 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003007 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004469 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004037 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.006535 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004050 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006193 | | 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003372 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003151 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003766 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003361 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009755 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.003999 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003798 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004037 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.006535 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004050 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007013 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006189 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010742 | | 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003372 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003151 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006788 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007013 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006189 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009755 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.003999 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006788 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010742 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006193 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003766 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003361 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003798 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005532 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003182 | | 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.003118 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003896 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005532 | | 3 5 5 2 | 1 2 2 1 | 16 8 | (-) 1161 | -0.003164 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003182 | | 8 2 2 5 | 1 1 1 2 | 7 16 | (-) 1336 | 0.003164 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003896 | | 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.003118 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003390 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003057 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003390 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005096 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013176 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.013754 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007913 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010204 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003702 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007623 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003455 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007628 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005096 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006262 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011972 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.003868 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003702 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007623 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006262 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011972 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013176 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.013754 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003455 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.003868 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007628 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.007913 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010204 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003074 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003457 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011597 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004247 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005042 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011597 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004247 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003074 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003457 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.002989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0725 % Double Excitation Contribution (+/-): 0.1945 % / 0.7330 % ||T1||/||T2|| : 10.3351 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 | | -0.675076 | | 7 6 | 1 1 | 10 | | 0.675076 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.027292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019262 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= 1.441857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.996853 27.125738 2 1.441863 39.235077 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.486558933243543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1388 % Double Excitation Contribution (+/-): 0.1496 % / 98.7115 % ||T1||/||T2|| : 0.1073 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 | | 0.073283 | | 7 6 | 1 1 | 10 | | -0.073283 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.955100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.021343 Printed all double excitations greater than 0.198858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4422 % Double Excitation Contribution (+/-): 0.1371 % / 0.4207 % ||T1||/||T2|| : 13.3522 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 | | 0.256041 | | 3 2 | 1 1 | 4 | | 0.256041 | | 6 7 | 1 1 | 12 | | 0.656917 | | 7 6 | 1 1 | 10 | | 0.656917 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005453 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004008 | | 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.006019 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.009820 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.004618 | | 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.004405 | | 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004956 | | 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004426 | | 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004201 | | 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003176 | | 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005453 | | 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004426 | | 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004201 | | 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004956 | | 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.008049 | | 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003926 | | 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005702 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004008 | | 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.006019 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.009820 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.004618 | | 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.004405 | | 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003176 | | 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005702 | | 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.008049 | | 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003926 | | 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003063 | | 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003672 | | 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003063 | | 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003672 | | 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003571 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004101 | | 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003571 | | 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003005 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004464 | | 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003005 | | 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004464 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.004038 | | 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.006535 | | 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004048 | | 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006193 | | 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003371 | | 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003150 | | 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003765 | | 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003361 | | 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009751 | | 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.003997 | | 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003798 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004038 | | 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.006535 | | 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004048 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007006 | | 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006185 | | 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010739 | | 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003371 | | 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003150 | | 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006785 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007006 | | 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006185 | | 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009751 | | 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.003997 | | 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006785 | | 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010739 | | 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006193 | | 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003765 | | 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003361 | | 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003798 | | 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005530 | | 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003181 | | 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.003118 | | 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003895 | | 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005530 | | 3 5 5 2 | 1 2 2 1 | 16 8 | (-) 1161 | -0.003165 | | 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003181 | | 8 2 2 5 | 1 1 1 2 | 7 16 | (-) 1336 | 0.003165 | | 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003895 | | 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.003118 | | 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003390 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003056 | | 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003390 | | 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005094 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013163 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.013742 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007909 | | 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010200 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003700 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007620 | | 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003453 | | 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007622 | | 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005094 | | 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006261 | | 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011965 | | 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.003866 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003700 | | 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007620 | | 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006261 | | 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011965 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013163 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.013742 | | 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003453 | | 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.003866 | | 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007622 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.007909 | | 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010200 | | 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003071 | | 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003453 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011583 | | 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004244 | | 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005036 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011583 | | 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004244 | | 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003071 | | 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003453 | | 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.199441 Printed all double excitations greater than 0.002987 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.996853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.009449 27.468503 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.009449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.009127 27.459749 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.009127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.009135 27.459971 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -197.919286137507271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2131 % Double Excitation Contribution (+/-): 0.1496 % / 98.6373 % ||T1||/||T2|| : 0.1108 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 | | 0.075763 | | 7 6 | 1 1 | 10 | | -0.075763 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.953292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.022029 Printed all double excitations greater than 0.198783 ******************************************************************************* -------------------------- 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= 1.452498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9755533697 26.5461575601 2 1.3412946796 36.4984848646 3 1.4493526547 39.4388919415 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -197.952868167433905 @@ 5 2 -197.587126857559099 @@ 5 3 -197.479068882475985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5735 % Double Excitation Contribution : 3.4265 % ||T1||/||T2|| : 5.3089 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 | | 0.951744 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.102620 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.064011 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196544 Printed all double excitations greater than 0.037022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8221 % Double Excitation Contribution : 3.1779 % ||T1||/||T2|| : 5.5198 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 | | -0.691451 | | 3 7 | 1 1 | 35 | | 0.691451 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.038384 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038384 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047996 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047996 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.050104 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.050104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8357 % Double Excitation Contribution : 8.1643 % ||T1||/||T2|| : 3.3539 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 | | 0.600804 | | 3 7 | 1 1 | 35 | | 0.600804 | | 5 1 | 1 2 | 7 | | -0.203828 | | 5 1 | 2 3 | 14 | | -0.332809 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.141872 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.141872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191662 Printed all double excitations greater than 0.057146 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= 1.449353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975556 26.546233 2 1.341294 36.498464 3 1.449356 39.438982 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.479065567071274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5735 % Double Excitation Contribution : 3.4265 % ||T1||/||T2|| : 5.3089 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 | | 0.951743 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.102619 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.064011 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196544 Printed all double excitations greater than 0.037022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8221 % Double Excitation Contribution : 3.1779 % ||T1||/||T2|| : 5.5198 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 | | -0.691451 | | 3 7 | 1 1 | 35 | | 0.691451 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.038384 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038384 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047996 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047996 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.050104 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.050104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196796 Printed all double excitations greater than 0.035653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8357 % Double Excitation Contribution : 8.1643 % ||T1||/||T2|| : 3.3539 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 | | 0.600805 | | 3 7 | 1 1 | 35 | | 0.600805 | | 5 1 | 1 2 | 7 | | -0.203828 | | 5 1 | 2 3 | 14 | | -0.332809 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.141872 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.141872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191662 Printed all double excitations greater than 0.057146 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= 1.341294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975662 26.549108 2 1.341310 36.498904 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.587111456153508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5815 % Double Excitation Contribution : 3.4185 % ||T1||/||T2|| : 5.3153 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 | | 0.951755 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.102408 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.063923 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196552 Printed all double excitations greater than 0.036978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8520 % Double Excitation Contribution : 3.1480 % ||T1||/||T2|| : 5.5467 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 | | -0.691571 | | 3 7 | 1 1 | 35 | | 0.691571 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.038302 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038302 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047926 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047926 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.049081 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.049081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035485 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975991 26.558076 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.975991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.975991 26.558070 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -197.952430411098845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6055 % Double Excitation Contribution : 3.3945 % ||T1||/||T2|| : 5.3347 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 | | 0.951785 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.101787 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.063658 | | 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | -0.040898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.036848 ******************************************************************************* -------------------------- 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= 1.292065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7981058028 21.7175636404 2 1.2271614373 33.3927613593 3 1.2710796066 34.5878355370 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.130315734321670 @@ 5 2 -197.701260099781990 @@ 5 3 -197.657341930516793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3718 % Double Excitation Contribution (+/-): 0.1364 % / 0.4917 % ||T1||/||T2|| : 12.5775 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 | | 0.974026 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7046 % Double Excitation Contribution (+/-): 0.1930 % / 2.1024 % ||T1||/||T2|| : 6.5242 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 | | 0.671058 | | 3 7 | 1 1 | 35 | | 0.671058 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.089035 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.089035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4477 % Double Excitation Contribution (+/-): 0.2299 % / 34.3224 % ||T1||/||T2|| : 1.3763 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 | | 0.568132 | | 3 7 | 1 1 | 35 | | -0.568132 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.399315 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.399315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.161800 Printed all double excitations greater than 0.117562 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= 1.271080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.798119 21.717911 2 1.227183 33.393336 3 1.271314 34.594203 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= 1.271314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.798118 21.717909 2 1.227183 33.393338 3 1.271312 34.594172 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.657109072010485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3720 % Double Excitation Contribution (+/-): 0.1364 % / 0.4916 % ||T1||/||T2|| : 12.5793 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 | | 0.974026 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7220 % Double Excitation Contribution (+/-): 0.1928 % / 2.0852 % ||T1||/||T2|| : 6.5497 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 | | 0.671104 | | 3 7 | 1 1 | 35 | | 0.671104 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.088586 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.088586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.197709 Printed all double excitations greater than 0.030186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8996 % Double Excitation Contribution (+/-): 0.2299 % / 33.8705 % ||T1||/||T2|| : 1.3901 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 | | 0.570058 | | 3 7 | 1 1 | 35 | | -0.570058 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.396626 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.396626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.162357 Printed all double excitations greater than 0.116791 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= 1.227183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.798132 21.718269 2 1.227224 33.394460 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.701197667162404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3720 % Double Excitation Contribution (+/-): 0.1364 % / 0.4916 % ||T1||/||T2|| : 12.5795 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 | | 0.974027 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7596 % Double Excitation Contribution (+/-): 0.1925 % / 2.0478 % ||T1||/||T2|| : 6.6057 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 | | 0.671237 | | 3 7 | 1 1 | 35 | | 0.671237 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.087604 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.087604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029936 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.798132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.798373 21.724822 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.798373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.798369 21.724737 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.130052125564305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3751 % Double Excitation Contribution (+/-): 0.1359 % / 0.4890 % ||T1||/||T2|| : 12.6102 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 | | 0.974096 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015811 ******************************************************************************* -------------------------- 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= 1.489915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8662199109 23.5710428065 2 1.4040079736 38.2050004037 3 1.4677551666 39.9396497633 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.062201626205194 @@ 6 2 -197.524413563521591 @@ 6 3 -197.460666370572454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3733 % Double Excitation Contribution : 6.6267 % ||T1||/||T2|| : 3.7537 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 | | 0.950543 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080773 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.165486 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.066306 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.075360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193260 Printed all double excitations greater than 0.051485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8770 % Double Excitation Contribution : 5.1230 % ||T1||/||T2|| : 4.3035 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 | | 0.939721 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.081495 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.093569 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.051570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2389 % Double Excitation Contribution : 90.7611 % ||T1||/||T2|| : 0.3191 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 | | 0.256894 | | 5 2 | 1 1 | 7 | | 0.153338 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.907370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.060791 Printed all double excitations greater than 0.190537 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= 1.467755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866228 23.571265 2 1.404012 38.205122 3 1.468233 39.952646 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= 1.468233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866228 23.571263 2 1.404013 38.205124 3 1.468222 39.952363 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.460199185001983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3799 % Double Excitation Contribution : 6.6201 % ||T1||/||T2|| : 3.7557 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 | | 0.950581 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080755 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.165343 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.066281 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.075339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193267 Printed all double excitations greater than 0.051459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8836 % Double Excitation Contribution : 5.1164 % ||T1||/||T2|| : 4.3064 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 | | 0.939736 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.081494 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.093486 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.051545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194816 Printed all double excitations greater than 0.045239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4571 % Double Excitation Contribution : 90.5429 % ||T1||/||T2|| : 0.3232 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 | | 0.261077 | | 5 2 | 1 1 | 7 | | 0.153306 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.906268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.061505 Printed all double excitations greater than 0.190308 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= 1.404013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866250 23.571849 2 1.404020 38.205323 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.524401694751617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3993 % Double Excitation Contribution : 6.6007 % ||T1||/||T2|| : 3.7616 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 | | 0.950691 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080704 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.164929 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.066193 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.075253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193287 Printed all double excitations greater than 0.051384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9069 % Double Excitation Contribution : 5.0931 % ||T1||/||T2|| : 4.3168 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 | | 0.939855 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.081433 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.093066 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.051315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194840 Printed all double excitations greater than 0.045136 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866432 23.576811 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866432 23.576810 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.061989672223717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5413 % Double Excitation Contribution : 6.4587 % ||T1||/||T2|| : 3.8057 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 | | 0.951504 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080332 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.161891 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.065569 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.074647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193434 Printed all double excitations greater than 0.050828 ******************************************************************************* -------------------------- 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= 1.444994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8136320190 22.1400534744 2 1.3832801834 37.6409685409 3 1.3977370680 38.0343603806 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.114789518135410 @@ 6 2 -197.545141353715252 @@ 6 3 -197.530684469174844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6390 % Double Excitation Contribution (+/-): 0.1816 % / 1.1793 % ||T1||/||T2|| : 8.5133 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 | | 0.973658 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.064899 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031789 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024402 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035849 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5388 % Double Excitation Contribution (+/-): 0.2137 % / 1.2474 % ||T1||/||T2|| : 8.2121 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 | | 0.940636 | | 5 2 | 2 1 | 8 | | 0.286581 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.057739 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.036588 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6119 % Double Excitation Contribution (+/-): 1.2934 % / 73.0947 % ||T1||/||T2|| : 0.5868 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 | | -0.162168 | | 1 6 | 2 1 | 19 | | 0.429137 | | 5 2 | 1 1 | 7 | | 0.176512 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.818169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.101216 Printed all double excitations greater than 0.172497 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= 1.397737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813639 22.140254 2 1.383296 37.641392 3 1.398816 38.063715 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= 1.398816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813640 22.140273 2 1.383296 37.641411 3 1.398795 38.063158 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.529626187304530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6417 % Double Excitation Contribution (+/-): 0.1815 % / 1.1768 % ||T1||/||T2|| : 8.5218 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 | | 0.973681 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.064755 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031759 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024395 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035830 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5845 % Double Excitation Contribution (+/-): 0.2135 % / 1.2020 % ||T1||/||T2|| : 8.3454 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 | | 0.941206 | | 5 2 | 2 1 | 8 | | 0.286516 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.053449 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.037258 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0454 % Double Excitation Contribution (+/-): 1.2870 % / 72.6677 % ||T1||/||T2|| : 0.5934 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 | | -0.151766 | | 1 6 | 2 1 | 19 | | 0.437522 | | 5 2 | 1 1 | 7 | | 0.176371 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.815769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.102069 Printed all double excitations greater than 0.171994 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= 1.383296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813627 22.139919 2 1.383286 37.641118 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.545135852740202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6417 % Double Excitation Contribution (+/-): 0.1815 % / 1.1768 % ||T1||/||T2|| : 8.5218 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 | | 0.973681 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.064754 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031760 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024395 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035830 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5845 % Double Excitation Contribution (+/-): 0.2135 % / 1.2020 % ||T1||/||T2|| : 8.3454 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 | | 0.941206 | | 5 2 | 2 1 | 8 | | 0.286519 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.053450 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.037258 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023795 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813730 22.142712 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813730 22.142714 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.114691755780797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6713 % Double Excitation Contribution (+/-): 0.1804 % / 1.1483 % ||T1||/||T2|| : 8.6174 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 | | 0.973942 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.063218 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031422 | | 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024316 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035485 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023054 ******************************************************************************* -------------------------- 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= 1.489915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8662199109 23.5710428065 2 1.4040079736 38.2050004037 3 1.4677551666 39.9396497633 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.062201626205194 @@ 7 2 -197.524413563521591 @@ 7 3 -197.460666370572454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3733 % Double Excitation Contribution : 6.6267 % ||T1||/||T2|| : 3.7537 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 | | 0.950543 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080773 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.165486 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.066306 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.075360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193260 Printed all double excitations greater than 0.051485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8770 % Double Excitation Contribution : 5.1230 % ||T1||/||T2|| : 4.3035 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 | | 0.939721 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.081495 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.093569 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.051570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194810 Printed all double excitations greater than 0.045268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2389 % Double Excitation Contribution : 90.7611 % ||T1||/||T2|| : 0.3191 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 | | 0.256894 | | 5 3 | 1 1 | 8 | | 0.153338 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.907370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.060791 Printed all double excitations greater than 0.190537 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= 1.467755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866228 23.571265 2 1.404012 38.205122 3 1.468233 39.952646 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= 1.468233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866228 23.571263 2 1.404013 38.205124 3 1.468222 39.952363 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.460199185001983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3799 % Double Excitation Contribution : 6.6201 % ||T1||/||T2|| : 3.7557 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 | | 0.950581 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080755 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.165343 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.066281 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.075339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193267 Printed all double excitations greater than 0.051459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8836 % Double Excitation Contribution : 5.1164 % ||T1||/||T2|| : 4.3064 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 | | 0.939736 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.081494 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.093486 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.051545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194816 Printed all double excitations greater than 0.045239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4571 % Double Excitation Contribution : 90.5429 % ||T1||/||T2|| : 0.3232 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 | | 0.261077 | | 5 3 | 1 1 | 8 | | 0.153306 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.906268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.061505 Printed all double excitations greater than 0.190308 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= 1.404013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866250 23.571849 2 1.404020 38.205323 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.524401694751646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3993 % Double Excitation Contribution : 6.6007 % ||T1||/||T2|| : 3.7616 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 | | 0.950691 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080704 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.164929 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.066193 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.075253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193287 Printed all double excitations greater than 0.051384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.2053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9069 % Double Excitation Contribution : 5.0931 % ||T1||/||T2|| : 4.3168 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 | | 0.939855 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.081433 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.093066 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.051315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.194840 Printed all double excitations greater than 0.045136 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866432 23.576811 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.866432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.866432 23.576810 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.061989672223717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5413 % Double Excitation Contribution : 6.4587 % ||T1||/||T2|| : 3.8057 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 | | 0.951504 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080332 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.161891 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.065569 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.074647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.193434 Printed all double excitations greater than 0.050828 ******************************************************************************* -------------------------- 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= 1.444994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8136320190 22.1400534744 2 1.3832801834 37.6409685409 3 1.3977370680 38.0343603806 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.114789518135410 @@ 7 2 -197.545141353715252 @@ 7 3 -197.530684469174844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6390 % Double Excitation Contribution (+/-): 0.1816 % / 1.1793 % ||T1||/||T2|| : 8.5133 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 | | 0.973658 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.064899 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031789 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024402 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035849 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5388 % Double Excitation Contribution (+/-): 0.2137 % / 1.2474 % ||T1||/||T2|| : 8.2121 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 | | 0.940636 | | 5 3 | 2 1 | 9 | | 0.286581 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.057739 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.036588 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.6119 % Double Excitation Contribution (+/-): 1.2934 % / 73.0947 % ||T1||/||T2|| : 0.5868 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 | | -0.162168 | | 1 7 | 2 1 | 20 | | 0.429137 | | 5 3 | 1 1 | 8 | | 0.176512 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.818169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.101216 Printed all double excitations greater than 0.172497 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= 1.397737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813639 22.140254 2 1.383296 37.641392 3 1.398816 38.063715 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= 1.398816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813640 22.140273 2 1.383296 37.641411 3 1.398795 38.063158 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.529626187304530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6417 % Double Excitation Contribution (+/-): 0.1815 % / 1.1768 % ||T1||/||T2|| : 8.5218 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 | | 0.973681 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.064755 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031759 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024395 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035830 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5845 % Double Excitation Contribution (+/-): 0.2135 % / 1.2020 % ||T1||/||T2|| : 8.3454 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 | | 0.941206 | | 5 3 | 2 1 | 9 | | 0.286516 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.053449 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.037258 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023795 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0454 % Double Excitation Contribution (+/-): 1.2870 % / 72.6677 % ||T1||/||T2|| : 0.5934 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 | | -0.151766 | | 1 7 | 2 1 | 20 | | 0.437522 | | 5 3 | 1 1 | 8 | | 0.176371 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.815769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.102069 Printed all double excitations greater than 0.171994 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= 1.383296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813627 22.139919 2 1.383286 37.641118 Converged root to diff. 0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.545135852740202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6417 % Double Excitation Contribution (+/-): 0.1815 % / 1.1768 % ||T1||/||T2|| : 8.5218 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 | | 0.973681 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.064754 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031760 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024395 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035830 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5845 % Double Excitation Contribution (+/-): 0.2135 % / 1.2020 % ||T1||/||T2|| : 8.3454 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 | | 0.941206 | | 5 3 | 2 1 | 9 | | 0.286519 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.053450 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.037258 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023795 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813730 22.142712 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.813730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.813730 22.142714 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.114691755780797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6713 % Double Excitation Contribution (+/-): 0.1804 % / 1.1483 % ||T1||/||T2|| : 8.6174 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 | | 0.973942 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.063218 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031422 | | 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024316 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035485 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023054 ******************************************************************************* -------------------------- 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= 1.386360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2696317999 34.5484387126 2 1.3406934243 36.4821238754 3 1.3413036498 36.4987289559 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.658789737218285 @@ 8 2 -197.587728112864653 @@ 8 3 -197.587117887365821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6206 % Double Excitation Contribution : 93.3794 % ||T1||/||T2|| : 0.2663 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 | | 0.181716 | | 3 6 | 1 1 | 10 | | -0.181716 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.662462 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.662462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.051461 Printed all double excitations greater than 0.193266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6744 % Double Excitation Contribution : 8.3256 % ||T1||/||T2|| : 3.3183 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 | | -0.670917 | | 3 6 | 1 1 | 10 | | 0.670917 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.172611 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.172611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191493 Printed all double excitations greater than 0.057708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8402 % Double Excitation Contribution : 3.1598 % ||T1||/||T2|| : 5.5360 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 | | 0.691524 | | 3 6 | 1 1 | 10 | | 0.691524 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.038335 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.038335 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.049482 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.049482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196815 Printed all double excitations greater than 0.035552 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= 1.341304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270361 34.568280 2 1.340744 36.483489 3 1.341311 36.498916 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.587111028439637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7646 % Double Excitation Contribution : 93.2354 % ||T1||/||T2|| : 0.2694 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 | | 0.183688 | | 3 6 | 1 1 | 10 | | -0.183688 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.661925 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.661925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.052018 Printed all double excitations greater than 0.193117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5508 % Double Excitation Contribution : 8.4492 % ||T1||/||T2|| : 3.2917 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 | | -0.670460 | | 3 6 | 1 1 | 10 | | 0.670460 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.174380 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.174380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191364 Printed all double excitations greater than 0.058135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8519 % Double Excitation Contribution : 3.1481 % ||T1||/||T2|| : 5.5467 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 | | 0.691571 | | 3 6 | 1 1 | 10 | | 0.691572 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.038300 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.038300 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.049083 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.049083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196827 Printed all double excitations greater than 0.035486 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= 1.340744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270370 34.568524 2 1.340744 36.483502 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.587677482597684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7665 % Double Excitation Contribution : 93.2335 % ||T1||/||T2|| : 0.2694 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 | | 0.183714 | | 3 6 | 1 1 | 10 | | -0.183714 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.661919 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.661919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.052025 Printed all double excitations greater than 0.193115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5492 % Double Excitation Contribution : 8.4508 % ||T1||/||T2|| : 3.2914 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 | | -0.670454 | | 3 6 | 1 1 | 10 | | 0.670454 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.174402 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.174402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191363 Printed all double excitations greater than 0.058140 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.270370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271483 34.598825 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.271483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271466 34.598355 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.656955345501643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9951 % Double Excitation Contribution : 93.0049 % ||T1||/||T2|| : 0.2742 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 | | 0.186802 | | 3 6 | 1 1 | 10 | | -0.186802 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.661065 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.661065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.052897 Printed all double excitations greater than 0.192878 ******************************************************************************* -------------------------- 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= 1.388975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2699542439 34.5572128607 2 1.3054402564 35.5228363812 3 1.3326473181 36.2631781889 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.658467293197532 @@ 8 2 -197.622981280685707 @@ 8 3 -197.595774219039782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.2849 % Double Excitation Contribution (+/-): 0.2296 % / 36.4855 % ||T1||/||T2|| : 1.3129 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 | | 0.558810 | | 3 6 | 1 1 | 10 | | 0.558810 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.411949 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.411949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.159104 Printed all double excitations greater than 0.121186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8000 % Double Excitation Contribution (+/-): 0.1862 % / 10.0138 % ||T1||/||T2|| : 2.9671 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 | | 0.657121 | | 3 6 | 1 1 | 10 | | 0.657121 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.213255 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.213255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.189526 Printed all double excitations greater than 0.063875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7287 % Double Excitation Contribution (+/-): 0.2809 % / 0.9904 % ||T1||/||T2|| : 8.8126 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 | | 0.696832 | | 3 6 | 1 1 | 10 | | -0.696832 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.037577 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.037577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022550 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= 1.332647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270618 34.575274 2 1.305742 35.531040 3 1.332676 36.263960 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.595745485365370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.5452 % Double Excitation Contribution (+/-): 0.2298 % / 35.2251 % ||T1||/||T2|| : 1.3493 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 | | 0.564259 | | 3 6 | 1 1 | 10 | | 0.564259 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.404634 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.404634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.160680 Printed all double excitations greater than 0.119088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3251 % Double Excitation Contribution (+/-): 0.1852 % / 10.4897 % ||T1||/||T2|| : 2.8927 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 | | 0.655293 | | 3 6 | 1 1 | 10 | | 0.655293 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.218512 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.218512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.189024 Printed all double excitations greater than 0.065345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7399 % Double Excitation Contribution (+/-): 0.2802 % / 0.9800 % ||T1||/||T2|| : 8.8519 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 | | 0.696880 | | 3 6 | 1 1 | 10 | | -0.696880 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.037010 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.037010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022451 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= 1.305742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270926 34.583651 2 1.305889 35.535037 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= 1.305889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.270924 34.583607 2 1.305888 35.535017 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.622533653319920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1361 % Double Excitation Contribution (+/-): 0.2298 % / 34.6341 % ||T1||/||T2|| : 1.3669 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 | | 0.566796 | | 3 6 | 1 1 | 10 | | 0.566796 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.401159 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.401159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.161414 Printed all double excitations greater than 0.118091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0951 % Double Excitation Contribution (+/-): 0.1847 % / 10.7202 % ||T1||/||T2|| : 2.8584 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 | | 0.654406 | | 3 6 | 1 1 | 10 | | 0.654406 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.221012 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.221012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.188780 Printed all double excitations greater than 0.066045 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.270924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271315 34.594254 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.271315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.271314 34.594202 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.657107957459999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9040 % Double Excitation Contribution (+/-): 0.2299 % / 33.8660 % ||T1||/||T2|| : 1.3903 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 | | 0.570078 | | 3 6 | 1 1 | 10 | | 0.570078 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.396598 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.396598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.162363 Printed all double excitations greater than 0.116783 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.5483618762 Total MP2 energy: -198.9156763941 Total CC2 energy: -198.9170893596 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.3178406 | 35.86027 | 289232.567 | 96.18 | | ^1Ag | 2 | 1.5028900 | 40.89572 | 329846.221 | 98.22 | | ^1Ag | 3 | 1.6074303 | 43.74040 | 352790.167 | 96.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2229320 | 33.27767 | 268402.537 | 99.21 | | ^3Ag | 2 | 1.3852697 | 37.69511 | 304031.564 | 99.61 | | ^3Ag | 3 | 1.4453401 | 39.32971 | 317215.493 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5215137 | 14.19111 | 114459.027 | 97.94 | | ^1B3u | 2 | 1.2773603 | 34.75874 | 280348.184 | 96.77 | | ^1B3u | 3 | 1.7251172 | 46.94283 | 378619.458 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4527520 | 12.32001 | 99367.572 | 99.33 | | ^3B3u | 2 | 1.2493146 | 33.99558 | 274192.851 | 98.96 | | ^3B3u | 3 | 1.6972365 | 46.18415 | 372500.353 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5215137 | 14.19111 | 114459.027 | 97.94 | | ^1B2u | 2 | 1.2773603 | 34.75874 | 280348.184 | 96.77 | | ^1B2u | 3 | 1.7251172 | 46.94283 | 378619.458 | 98.05 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4527520 | 12.32001 | 99367.572 | 99.33 | | ^3B2u | 2 | 1.2493146 | 33.99558 | 274192.851 | 98.96 | | ^3B2u | 3 | 1.6972365 | 46.18415 | 372500.353 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4916426 | 40.58966 | 327377.703 | 98.29 | | ^1B1g | 2 | 1.5028906 | 40.89573 | 329846.357 | 97.98 | | ^1B1g | 3 | 1.7149629 | 46.66651 | 376390.846 | 96.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4453405 | 39.32971 | 317215.562 | 99.52 | | ^3B1g | 2 | 1.4921387 | 40.60316 | 327486.590 | 99.32 | | ^3B1g | 3 | 1.6936126 | 46.08554 | 371704.988 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.9806682 | 26.68534 | 215231.783 | 97.67 | | ^1B1u | 2 | 1.3427334 | 36.53763 | 294695.906 | 97.97 | | ^1B1u | 3 | 1.4517062 | 39.50294 | 318612.684 | 97.09 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.8040579 | 21.87953 | 176470.310 | 99.50 | | ^3B1u | 2 | 1.2335510 | 33.56663 | 270733.156 | 99.49 | | ^3B1u | 3 | 1.2957326 | 35.25868 | 284380.424 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.8780063 | 23.89177 | 192700.113 | 96.96 | | ^1B2g | 2 | 1.4143206 | 38.48562 | 310407.496 | 97.73 | | ^1B2g | 3 | 1.4951652 | 40.68551 | 328150.829 | 97.72 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.8193207 | 22.29485 | 179820.115 | 99.15 | | ^3B2g | 2 | 1.3926173 | 37.89505 | 305644.173 | 99.32 | | ^3B2g | 3 | 1.4514220 | 39.49520 | 318550.312 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.8780063 | 23.89177 | 192700.113 | 96.96 | | ^1B3g | 2 | 1.4143206 | 38.48562 | 310407.496 | 97.73 | | ^1B3g | 3 | 1.4951652 | 40.68551 | 328150.829 | 97.72 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.8193207 | 22.29485 | 179820.115 | 99.15 | | ^3B3g | 2 | 1.3926173 | 37.89505 | 305644.173 | 99.32 | | ^3B3g | 3 | 1.4514220 | 39.49520 | 318550.312 | 99.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3362808 | 36.36205 | 293279.729 | 98.07 | | ^1Au | 2 | 1.3427333 | 36.53763 | 294695.898 | 97.97 | | ^1Au | 3 | 1.8711993 | 50.91792 | 410680.773 | 96.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2957323 | 35.25867 | 284380.363 | 99.34 | | ^3Au | 2 | 1.3367983 | 36.37613 | 293393.307 | 99.23 | | ^3Au | 3 | 1.8482093 | 50.29233 | 405635.060 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.5992488052 2 ^1Ag -197.4141993800 3 ^1Ag -197.3096590715 1 ^3Ag -197.6941574074 2 ^3Ag -197.5318196147 3 ^3Ag -197.4717492147 1 ^1B3u -198.3955756564 2 ^1B3u -197.6397290318 3 ^1B3u -197.1919721605 1 ^3B3u -198.4643373847 2 ^3B3u -197.6677747947 3 ^3B3u -197.2198528525 1 ^1B2u -198.3955756564 2 ^1B2u -197.6397290318 3 ^1B2u -197.1919721605 1 ^3B2u -198.4643373847 2 ^3B2u -197.6677747947 3 ^3B2u -197.2198528525 1 ^1B1g -197.4254467746 2 ^1B1g -197.4141987599 3 ^1B1g -197.2021264641 1 ^3B1g -197.4717488976 2 ^3B1g -197.4249506516 3 ^3B1g -197.2234768025 1 ^1B1u -197.9364211914 2 ^1B1u -197.5743560010 3 ^1B1u -197.4653831436 1 ^3B1u -198.1130314570 2 ^3B1u -197.6835383276 3 ^3B1u -197.6213567949 1 ^1B2g -198.0390830350 2 ^1B2g -197.5027687318 3 ^1B2g -197.4219241562 1 ^3B2g -198.0977686223 2 ^3B2g -197.5244720266 3 ^3B2g -197.4656673293 1 ^1B3g -198.0390830350 2 ^1B3g -197.5027687318 3 ^1B3g -197.4219241562 1 ^3B3g -198.0977686223 2 ^3B3g -197.5244720266 3 ^3B3g -197.4656673293 1 ^1Au -197.5808085773 2 ^1Au -197.5743560363 3 ^1Au -197.0458900581 1 ^3Au -197.6213570742 2 ^3Au -197.5802910814 3 ^3Au -197.0688800211 Total SCF energy: -198.5483618762 Total RSTAR energy: -198.9170893596 Total CCSD energy: -198.9238612857 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.1756593 | 31.99132 | 258027.394 | 25.04 | | ^1Ag | 2 | 1.1759887 | 32.00028 | 258099.687 | 1.29 | | ^1Ag | 3 | 1.3220289 | 35.97424 | 290151.812 | 86.64 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2140439 | 33.03582 | 266451.838 | 98.97 | | ^3Ag | 2 | 1.3800826 | 37.55396 | 302893.118 | 99.55 | | ^3Ag | 3 | 1.4424554 | 39.25121 | 316582.354 | 99.49 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5204726 | 14.16278 | 114230.523 | 97.41 | | ^1B3u | 2 | 1.2722218 | 34.61892 | 279220.407 | 95.39 | | ^1B3u | 3 | 1.7180807 | 46.75135 | 377075.125 | 96.36 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4502691 | 12.25245 | 98822.648 | 99.23 | | ^3B3u | 2 | 1.2436162 | 33.84052 | 272942.215 | 98.69 | | ^3B3u | 3 | 1.6888863 | 45.95693 | 370667.696 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5204726 | 14.16278 | 114230.523 | 97.41 | | ^1B2u | 2 | 1.2722218 | 34.61892 | 279220.407 | 95.39 | | ^1B2u | 3 | 1.7180807 | 46.75135 | 377075.125 | 96.36 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4502691 | 12.25245 | 98822.648 | 99.23 | | ^3B2u | 2 | 1.2436162 | 33.84052 | 272942.215 | 98.69 | | ^3B2u | 3 | 1.6888863 | 45.95693 | 370667.696 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1759881 | 32.00026 | 258099.547 | 0.68 | | ^1B1g | 2 | 1.4900230 | 40.54559 | 327022.236 | 98.06 | | ^1B1g | 3 | 1.5034696 | 40.91149 | 329973.423 | 97.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1441697 | 31.13444 | 251116.224 | 2.52 | | ^3B1g | 2 | 1.4424555 | 39.25121 | 316582.383 | 99.49 | | ^3B1g | 3 | 1.4909467 | 40.57072 | 327224.985 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.9785373 | 26.62735 | 214764.108 | 96.94 | | ^1B1u | 2 | 1.3418602 | 36.51387 | 294504.276 | 97.52 | | ^1B1u | 3 | 1.4524980 | 39.52448 | 318786.456 | 95.71 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7989839 | 21.74146 | 175356.689 | 99.41 | | ^3B1u | 2 | 1.2296493 | 33.46046 | 269876.817 | 99.25 | | ^3B1u | 3 | 1.2920653 | 35.15888 | 283575.548 | 98.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.8677053 | 23.61146 | 190439.292 | 94.74 | | ^1B2g | 2 | 1.4045922 | 38.22090 | 308272.350 | 96.03 | | ^1B2g | 3 | 1.4899147 | 40.54264 | 326998.476 | 96.47 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.8139116 | 22.14766 | 178632.946 | 98.88 | | ^3B2g | 2 | 1.3836737 | 37.65168 | 303681.262 | 99.01 | | ^3B2g | 3 | 1.4449938 | 39.32028 | 317139.482 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.8677053 | 23.61146 | 190439.292 | 94.74 | | ^1B3g | 2 | 1.4045922 | 38.22090 | 308272.350 | 96.03 | | ^1B3g | 3 | 1.4899147 | 40.54264 | 326998.476 | 96.47 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.8139116 | 22.14766 | 178632.946 | 98.88 | | ^3B3g | 2 | 1.3836737 | 37.65168 | 303681.262 | 99.01 | | ^3B3g | 3 | 1.4449938 | 39.32028 | 317139.482 | 98.42 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3300402 | 36.19223 | 291910.076 | 88.16 | | ^1Au | 2 | 1.3418602 | 36.51387 | 294504.276 | 97.52 | | ^1Au | 3 | 1.3863597 | 37.72477 | 304270.771 | 11.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2920642 | 35.15886 | 283575.316 | 98.62 | | ^3Au | 2 | 1.3338635 | 36.29627 | 292749.202 | 99.11 | | ^3Au | 3 | 1.3889748 | 37.79593 | 304844.738 | 12.19 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.7482019645 2 ^1Ag -197.7478725732 3 ^1Ag -197.6018323457 1 ^3Ag -197.7098173698 2 ^3Ag -197.5437786804 3 ^3Ag -197.4814059339 1 ^1B3u -198.4033887204 2 ^1B3u -197.6516394914 3 ^1B3u -197.2057805847 1 ^3B3u -198.4735921658 2 ^3B3u -197.6802450401 3 ^3B3u -197.2349749788 1 ^1B2u -198.4033887204 2 ^1B2u -197.6516394914 3 ^1B2u -197.2057805847 1 ^3B2u -198.4735921658 2 ^3B2u -197.6802450401 3 ^3B2u -197.2349749788 1 ^1B1g -197.7478732120 2 ^1B1g -197.4338383281 3 ^1B1g -197.4203917324 1 ^3B1g -197.7796915729 2 ^3B1g -197.4814057993 3 ^3B1g -197.4329145377 1 ^1B1u -197.9453239998 2 ^1B1u -197.5820010567 3 ^1B1u -197.4713633029 1 ^3B1u -198.1248774158 2 ^3B1u -197.6942120171 3 ^3B1u -197.6317960058 1 ^1B2g -198.0561560167 2 ^1B2g -197.5192690959 3 ^1B2g -197.4339465870 1 ^3B2g -198.1099496887 2 ^3B2g -197.5401876319 3 ^3B2g -197.4788674703 1 ^1B3g -198.0561560167 2 ^1B3g -197.5192690959 3 ^1B3g -197.4339465870 1 ^3B3g -198.1099496887 2 ^3B3g -197.5401876319 3 ^3B3g -197.4788674703 1 ^1Au -197.5938211030 2 ^1Au -197.5820010568 3 ^1Au -197.5375016319 1 ^3Au -197.6317970657 2 ^3Au -197.5899977635 3 ^3Au -197.5348864462 Total SCF energy: -198.5483618762 Total RSTAR energy: -198.9238612857 Total CC3 energy: -198.9284215371 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0469351 | 28.48855 | 229775.699 | 0.64 | | ^1Ag | 2 | 1.0633901 | 28.93632 | 233387.143 | 8.98 | | ^1Ag | 3 | 1.3084851 | 35.60569 | 287179.290 | 89.74 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.2145827 | 33.05048 | 266570.096 | 98.87 | | ^3Ag | 2 | 1.3795727 | 37.54008 | 302781.197 | 99.51 | | ^3Ag | 3 | 1.4418602 | 39.23501 | 316451.729 | 99.44 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5206656 | 14.16803 | 114272.883 | 97.20 | | ^1B3u | 2 | 1.2728958 | 34.63726 | 279368.332 | 94.53 | | ^1B3u | 3 | 1.7070678 | 46.45168 | 374658.069 | 62.56 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4507025 | 12.26424 | 98917.759 | 99.17 | | ^3B3u | 2 | 1.2443887 | 33.86154 | 273111.740 | 98.45 | | ^3B3u | 3 | 1.6745407 | 45.56657 | 367519.210 | 81.30 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5206656 | 14.16803 | 114272.883 | 97.20 | | ^1B2u | 2 | 1.2728958 | 34.63726 | 279368.332 | 94.53 | | ^1B2u | 3 | 1.7070678 | 46.45168 | 374658.069 | 62.56 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4507025 | 12.26424 | 98917.759 | 99.17 | | ^3B2u | 2 | 1.2443887 | 33.86154 | 273111.740 | 98.45 | | ^3B2u | 3 | 1.6745407 | 45.56657 | 367519.210 | 81.30 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0469347 | 28.48854 | 229775.612 | 0.34 | | ^1B1g | 2 | 1.4898644 | 40.54127 | 326987.428 | 97.89 | | ^1B1g | 3 | 1.5026106 | 40.88811 | 329784.900 | 96.98 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0091354 | 27.45997 | 221479.618 | 1.21 | | ^3B1g | 2 | 1.4418626 | 39.23508 | 316452.261 | 99.44 | | ^3B1g | 3 | 1.4899458 | 40.54349 | 327005.312 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.9759911 | 26.55807 | 214205.291 | 96.61 | | ^1B1u | 2 | 1.3413101 | 36.49890 | 294383.533 | 96.85 | | ^1B1u | 3 | 1.4493560 | 39.43898 | 318096.864 | 91.84 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7983694 | 21.72474 | 175221.831 | 99.38 | | ^3B1u | 2 | 1.2272239 | 33.39446 | 269344.504 | 97.76 | | ^3B1u | 3 | 1.2713125 | 34.59417 | 279020.832 | 65.90 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.8664319 | 23.57681 | 190159.812 | 93.54 | | ^1B2g | 2 | 1.4040198 | 38.20532 | 308146.734 | 94.91 | | ^1B2g | 3 | 1.4682224 | 39.95236 | 322237.557 | 9.46 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.8137298 | 22.14271 | 178593.042 | 98.67 | | ^3B2g | 2 | 1.3832857 | 37.64112 | 303596.113 | 98.58 | | ^3B2g | 3 | 1.3987953 | 38.06316 | 307000.091 | 26.05 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.8664319 | 23.57681 | 190159.812 | 93.54 | | ^1B3g | 2 | 1.4040198 | 38.20532 | 308146.734 | 94.91 | | ^1B3g | 3 | 1.4682224 | 39.95236 | 322237.557 | 9.46 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.8137298 | 22.14271 | 178593.042 | 98.67 | | ^3B3g | 2 | 1.3832857 | 37.64112 | 303596.113 | 98.58 | | ^3B3g | 3 | 1.3987953 | 38.06316 | 307000.091 | 26.05 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2714662 | 34.59836 | 279054.571 | 7.00 | | ^1Au | 2 | 1.3407441 | 36.48350 | 294259.304 | 91.55 | | ^1Au | 3 | 1.3413105 | 36.49892 | 294383.627 | 96.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2713136 | 34.59420 | 279021.077 | 65.90 | | ^3Au | 2 | 1.3058879 | 35.53502 | 286609.259 | 89.10 | | ^3Au | 3 | 1.3326761 | 36.26396 | 292488.582 | 98.74 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.8814864093 2 ^1Ag -197.8650314602 3 ^1Ag -197.6199364006 1 ^3Ag -197.7138387983 2 ^3Ag -197.5488488818 3 ^3Ag -197.4865613539 1 ^1B3u -198.4077559692 2 ^1B3u -197.6555257448 3 ^1B3u -197.2213537538 1 ^3B3u -198.4777190609 2 ^3B3u -197.6840328757 3 ^3B3u -197.2538807900 1 ^1B2u -198.4077559692 2 ^1B2u -197.6555257448 3 ^1B2u -197.2213537538 1 ^3B2u -198.4777190609 2 ^3B2u -197.6840328757 3 ^3B2u -197.2538807900 1 ^1B1g -197.8814868047 2 ^1B1g -197.4385571765 3 ^1B1g -197.4258109560 1 ^3B1g -197.9192861375 2 ^3B1g -197.4865589332 3 ^3B1g -197.4384756916 1 ^1B1u -197.9524304111 2 ^1B1u -197.5871114562 3 ^1B1u -197.4790655671 1 ^3B1u -198.1300521256 2 ^3B1u -197.7011976672 3 ^3B1u -197.6571090720 1 ^1B2g -198.0619896722 2 ^1B2g -197.5244016948 3 ^1B2g -197.4601991850 1 ^3B2g -198.1146917558 2 ^3B2g -197.5451358527 3 ^3B2g -197.5296261873 1 ^1B3g -198.0619896722 2 ^1B3g -197.5244016948 3 ^1B3g -197.4601991850 1 ^3B3g -198.1146917558 2 ^3B3g -197.5451358527 3 ^3B3g -197.5296261873 1 ^1Au -197.6569553455 2 ^1Au -197.5876774826 3 ^1Au -197.5871110284 1 ^3Au -197.6571079575 2 ^3Au -197.6225336533 3 ^3Au -197.5957454854 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2085.819 391.434 Date and time (Linux) : Wed Oct 9 09:51:55 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 34 minutes 46 seconds Total wall time used in DALTON: 6 minutes 31 seconds Date and time (Linux) : Wed Oct 9 09:51:55 2019 Host name : nazare089.cluster